untitled.cdx
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Panobinostat (LBH589)

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>  <Target> (1)
HDAC 

>  <Form> (1)
Free Base

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404950-80-7

>  <URL> (1)
http://www.selleckchem.com/products/LBH-589.html

$$$$
RAPAMYCIN.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (2)
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C51H79NO13

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>  <Name> (2)
Rapamycin (Sirolimus)

>  <Synonyms> (2)
N/A 

>  <Target> (2)
mTOR 

>  <Form> (2)
Free Base

>  <CAS> (2)
53123-88-9

>  <URL> (2)
http://www.selleckchem.com/products/Rapamycin.html

$$$$
vorinostat.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (3)
31

>  <Formula> (3)
C14H20N2O3

>  <MolWeight> (3)
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S1047

>  <Name> (3)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (3)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (3)
HDAC

>  <Form> (3)
Free Base

>  <CAS> (3)
149647-78-9

>  <URL> (3)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

$$$$
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Bcl-2 

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Mesylate

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803712-79-0

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PARP 

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Free Base

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160003-66-7

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BTZ043 racemate

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Free Base

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957217-65-1

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C19H17NO3

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LY294002

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PI3K 

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Free Base

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154447-36-6

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http://www.selleckchem.com/products/LY294002.html

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>  <Mol_ID> (9)
68

>  <Formula> (9)
C20H22N6OS2

>  <MolWeight> (9)
426.55828

>  <Cat> (9)
S1102

>  <Name> (9)
U0126-EtOH

>  <Synonyms> (9)
N/A

>  <Target> (9)
MEK

>  <Form> (9)
Ethanolate

>  <CAS> (9)
1173097-76-1

>  <URL> (9)
http://www.selleckchem.com/products/U0126.html

$$$$
Everolimus.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (10)
74

>  <Formula> (10)
C53H83NO14

>  <MolWeight> (10)
958.22442

>  <Cat> (10)
S1120

>  <Name> (10)
Everolimus (RAD001)

>  <Synonyms> (10)
Certican, Zortress, Afinitor

>  <Target> (10)
mTOR

>  <Form> (10)
Free Base

>  <CAS> (10)
159351-69-6

>  <URL> (10)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
untitled.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (11)
84

>  <Formula> (11)
C31H43N3O8

>  <MolWeight> (11)
585.68842

>  <Cat> (11)
S1141

>  <Name> (11)
17-AAG (Tanespimycin)

>  <Synonyms> (11)
N/A 

>  <Target> (11)
HSP

>  <Form> (11)
Free Base

>  <CAS> (11)
75747-14-7

>  <URL> (11)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$
Paclitaxel.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (12)
92

>  <Formula> (12)
C47H51NO14

>  <MolWeight> (12)
853.90614

>  <Cat> (12)
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>  <Name> (12)
Paclitaxel (Taxol)

>  <Synonyms> (12)
N/A 

>  <Target> (12)
Microtubule Associated

>  <Form> (12)
Free Base

>  <CAS> (12)
33069-62-4

>  <URL> (12)
http://www.selleckchem.com/products/Paclitaxel(Taxol).html

$$$$
S31-201.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (13)
95

>  <Formula> (13)
C16H15NO7S

>  <MolWeight> (13)
365.3578

>  <Cat> (13)
S1155

>  <Name> (13)
NSC 74859 (S3I-201)

>  <Synonyms> (13)
N/A 

>  <Target> (13)
STAT

>  <Form> (13)
Free Base

>  <CAS> (13)
501919-59-1

>  <URL> (13)
http://www.selleckchem.com/products/S31-201.html

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/01212114072D

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>  <Mol_ID> (14)
111

>  <Formula> (14)
C35H46FN5O9S

>  <MolWeight> (14)
731.8312432

>  <Cat> (14)
S1183

>  <Name> (14)
Danoprevir (ITMN-191)

>  <Synonyms> (14)
RG7227, ITMN-191, RO5190591

>  <Target> (14)
Proteasome, HCV Protease

>  <Form> (14)
Free Base

>  <CAS> (14)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <URL> (14)
http://www.selleckchem.com/products/Danoprevir.html

$$$$
Ritonavir.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (15)
112

>  <Formula> (15)
C37H48N6O5S2

>  <MolWeight> (15)
720.94422

>  <Cat> (15)
S1185

>  <Name> (15)
Ritonavir

>  <Synonyms> (15)
Norvir, Norvir Softgel

>  <Target> (15)
HIV Protease

>  <Form> (15)
Free Base

>  <CAS> (15)
155213-67-5

>  <URL> (15)
http://www.selleckchem.com/products/Ritonavir.html

$$$$
Aprepitant.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (16)
116

>  <Formula> (16)
C23H21F7N4O3

>  <MolWeight> (16)
534.4266624

>  <Cat> (16)
S1189

>  <Name> (16)
Aprepitant (MK-0869)

>  <Synonyms> (16)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (16)
Substance P

>  <Form> (16)
Free Base

>  <CAS> (16)
170729-80-3

>  <URL> (16)
http://www.selleckchem.com/products/Aprepitant.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (17)
126

>  <Formula> (17)
C27H30ClNO11

>  <MolWeight> (17)
579.9802

>  <Cat> (17)
S1208

>  <Name> (17)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (17)
N/A 

>  <Target> (17)
Topoisomerase

>  <Form> (17)
Hydrochloride

>  <CAS> (17)
25316-40-9

>  <URL> (17)
http://www.selleckchem.com/products/Adriamycin.html

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/01212114072D

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    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (18)
127

>  <Formula> (18)
C4H3FN2O2

>  <MolWeight> (18)
130.0772232

>  <Cat> (18)
S1209

>  <Name> (18)
Adrucil (Fluorouracil)

>  <Synonyms> (18)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (18)
DNA/RNA Synthesis

>  <Form> (18)
Free Base

>  <CAS> (18)
51-21-8

>  <URL> (18)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/01212114072D

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   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (19)
128

>  <Formula> (19)
C20H22N8O5

>  <MolWeight> (19)
454.43928

>  <Cat> (19)
S1210

>  <Name> (19)
Abitrexate (Methotrexate)

>  <Synonyms> (19)
Methotrexate, Rheumatrex, Trexall

>  <Target> (19)
DHFR

>  <Form> (19)
Free Base

>  <CAS> (19)
21672

>  <URL> (19)
http://www.selleckchem.com/products/Abitrexate.html

$$$$
Etoposide.cdx
csChFnd80/01212114072D

 47 53  0  0  0  0  0  0  0  0999 V2000
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   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2350    8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9079    9.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
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 16  2  1  0  0  0  0
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 36 37  1  0  0  0  0
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 36 40  1  1  0  0  0
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M  END
>  <Mol_ID> (20)
135

>  <Formula> (20)
C29H32O13

>  <MolWeight> (20)
588.55658

>  <Cat> (20)
S1225

>  <Name> (20)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (20)
Vepesid 

>  <Target> (20)
Topoisomerase

>  <Form> (20)
Free Base

>  <CAS> (20)
33419-42-0

>  <URL> (20)
http://www.selleckchem.com/products/Etopophos.html

$$$$
Posaconazole.cdx
csChFnd80/01212114072D

 51 57  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0  0  0  0
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 25 21  1  0  0  0  0
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 39 35  1  0  0  0  0
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 49 50  1  0  0  0  0
 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (21)
150

>  <Formula> (21)
C37H42F2N8O4

>  <MolWeight> (21)
700.7773864

>  <Cat> (21)
S1257

>  <Name> (21)
Posaconazole

>  <Synonyms> (21)
SCH56592

>  <Target> (21)
P450 (e.g. CYP17)

>  <Form> (21)
Free Base

>  <CAS> (21)
171228-49-2

>  <URL> (21)
http://www.selleckchem.com/products/Posaconazole.html

$$$$
Adapalene.cdx
csChFnd80/01212114072D

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.6230    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2561    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4148    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2024    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  7  8  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 20  1  0  0  0  0
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  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
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 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (22)
160

>  <Formula> (22)
C28H28O3

>  <MolWeight> (22)
412.52012

>  <Cat> (22)
S1276

>  <Name> (22)
Adapalene

>  <Synonyms> (22)
Differin

>  <Target> (22)
Retinoid Receptor

>  <Form> (22)
Free Base

>  <CAS> (22)
106685-40-9

>  <URL> (22)
http://www.selleckchem.com/products/Adapalene.html

$$$$
Altretamine.cdx
csChFnd80/01212114072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (23)
161

>  <Formula> (23)
C9H18N6

>  <MolWeight> (23)
210.27942

>  <Cat> (23)
S1278

>  <Name> (23)
Altretamine (Hexalen)

>  <Synonyms> (23)
Hexalen

>  <Target> (23)
DNA alkylator

>  <Form> (23)
Free Base

>  <CAS> (23)
645-05-6

>  <URL> (23)
http://www.selleckchem.com/products/Altretamine.html

$$$$
Carmofur.cdx
csChFnd80/01212114072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (24)
168

>  <Formula> (24)
C11H16FN3O3

>  <MolWeight> (24)
257.2614432

>  <Cat> (24)
S1289

>  <Name> (24)
Carmofur

>  <Synonyms> (24)
HCFU

>  <Target> (24)
Antimetabolites

>  <Form> (24)
Free Base

>  <CAS> (24)
61422-45-5

>  <URL> (24)
http://www.selleckchem.com/products/Carmofur.html

$$$$
Celastrol.cdx
csChFnd80/01212114072D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  7  2  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (25)
169

>  <Formula> (25)
C29H38O4

>  <MolWeight> (25)
450.60962

>  <Cat> (25)
S1290

>  <Name> (25)
Celastrol

>  <Synonyms> (25)
N/A

>  <Target> (25)
Proteasome

>  <Form> (25)
Free Base

>  <CAS> (25)
34157-83-0

>  <URL> (25)
http://www.selleckchem.com/products/Celastrol.html

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/01212114072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (26)
181

>  <Formula> (26)
C18H28ClNO2

>  <MolWeight> (26)
325.87342

>  <Cat> (26)
S2041

>  <Name> (26)
Dyclonine hydrochloride

>  <Synonyms> (26)
N/A

>  <Target> (26)
Sodium Channel

>  <Form> (26)
Hydrochloride

>  <CAS> (26)
536-43-6

>  <URL> (26)
http://www.selleckchem.com/products/dyclonine-hydrochloride.html

$$$$
Hydroxyurea.cdx
csChFnd80/01212114072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (27)
185

>  <Formula> (27)
CH4N2O2

>  <MolWeight> (27)
76.05466

>  <Cat> (27)
S1896

>  <Name> (27)
Hydroxyurea (Cytodrox)

>  <Synonyms> (27)
Hydrea, Biosupressin

>  <Target> (27)
DNA/RNA Synthesis

>  <Form> (27)
Free Base

>  <CAS> (27)
127-07-1

>  <URL> (27)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    5.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    5.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9190    3.5017    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2090    2.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.4353    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1072    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (28)
191

>  <Formula> (28)
C6H9N3O3

>  <MolWeight> (28)
171.15396

>  <Cat> (28)
S1907

>  <Name> (28)
Metronidazole (Flagyl)

>  <Synonyms> (28)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587 

>  <Target> (28)
DNA/RNA Synthesis

>  <Form> (28)
Free Base

>  <CAS> (28)
443-48-1

>  <URL> (28)
http://www.selleckchem.com/products/Metronidazole(Flagyl).html

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (29)
194

>  <Formula> (29)
C10H11N3O3S

>  <MolWeight> (29)
253.27764

>  <Cat> (29)
S1915

>  <Name> (29)
Sulfamethoxazole

>  <Synonyms> (29)
Gantanol

>  <Target> (29)
Antifection

>  <Form> (29)
Free Base

>  <CAS> (29)
723-46-6

>  <URL> (29)
http://www.selleckchem.com/products/Sulfamethoxazole.html

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (30)
195

>  <Formula> (30)
C11H13N3O3S

>  <MolWeight> (30)
267.30422

>  <Cat> (30)
S1916

>  <Name> (30)
Sulfisoxazole

>  <Synonyms> (30)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (30)
Antifection

>  <Form> (30)
Free Base

>  <CAS> (30)
127-69-5

>  <URL> (30)
http://www.selleckchem.com/products/Sulfisoxazole.html

$$$$

csChFnd80/01212114072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -3.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -11.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (31)
196

>  <Formula> (31)
C25H30ClN3

>  <MolWeight> (31)
407.9788

>  <Cat> (31)
S1917

>  <Name> (31)
Crystal violet 

>  <Synonyms> (31)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (31)
Others

>  <Form> (31)
quaternary-N chloride salt

>  <CAS> (31)
548-62-9

>  <URL> (31)
http://www.selleckchem.com/products/Crystal-violet.html

$$$$
Floxuridine.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (32)
205

>  <Formula> (32)
C9H11FN2O5

>  <MolWeight> (32)
246.1924432

>  <Cat> (32)
S1299

>  <Name> (32)
Floxuridine

>  <Synonyms> (32)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (32)
DNA/RNA Synthesis

>  <Form> (32)
Free Base

>  <CAS> (32)
50-91-9

>  <URL> (32)
http://www.selleckchem.com/products/Floxuridine.html

$$$$
Megestrol Acetate.cdx
csChFnd80/01212114072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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595-33-5

>  <URL> (33)
http://www.selleckchem.com/products/Megestrol-Acetate.html

$$$$
Streptozocin.cdx
csChFnd80/01212114072D

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NSC-85998

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DNA alkylator

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Free Base

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18883-66-4

>  <URL> (34)
http://www.selleckchem.com/products/Streptozotocin.html

$$$$
Costunolide.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (35)
214

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C15H20O2

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Costunolide

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N/A

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Telomerase

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Free Base

>  <CAS> (35)
553-21-9

>  <URL> (35)
http://www.selleckchem.com/products/Costunolide.html

$$$$
Dexamethasone.cdx
csChFnd80/01212114072D

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215

>  <Formula> (36)
C22H29FO5

>  <MolWeight> (36)
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>  <Cat> (36)
S1322

>  <Name> (36)
Dexamethasone

>  <Synonyms> (36)
Decadron

>  <Target> (36)
IL Receptor

>  <Form> (36)
Free Base

>  <CAS> (36)
18296

>  <URL> (36)
http://www.selleckchem.com/products/Dexamethasone.html

$$$$
Fluconazole.cdx
csChFnd80/01212114072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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219

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C13H12F2N6O

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S1331

>  <Name> (37)
Fluconazole

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UK 49858

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P450 (e.g. CYP17)

>  <Form> (37)
Free Base

>  <CAS> (37)
86386-73-4

>  <URL> (37)
http://www.selleckchem.com/products/Fluconazole.html

$$$$
Gatifloxacin.cdx
csChFnd80/01212114072D

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  1  2  2  0  0  0  0
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 10  5  1  0  0  0  0
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 12  2  1  0  0  0  0
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 19 20  1  0  0  0  0
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 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (38)
223

>  <Formula> (38)
C19H22FN3O4

>  <MolWeight> (38)
375.3940832

>  <Cat> (38)
S1340

>  <Name> (38)
Gatifloxacin

>  <Synonyms> (38)
AM-1155, CG5501, BMS-206584

>  <Target> (38)
Topoisomerase

>  <Form> (38)
Free Base

>  <CAS> (38)
112811-59-3

>  <URL> (38)
http://www.selleckchem.com/products/Gatifloxacin.html

$$$$
Ginkgolide B.cdx
csChFnd80/01212114072D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  6  0  0  0
  4 20  1  6  0  0  0
  3 21  1  6  0  0  0
  2 22  1  1  0  0  0
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
  5 24  1  6  0  0  0
 24 25  2  0  0  0  0
 10 26  1  6  0  0  0
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 27 30  1  0  0  0  0
 17 31  1  1  0  0  0
 16 32  2  0  0  0  0
M  END
>  <Mol_ID> (39)
225

>  <Formula> (39)
C20H24O10

>  <MolWeight> (39)
424.39856

>  <Cat> (39)
S1343

>  <Name> (39)
Ginkgolide B

>  <Synonyms> (39)
BN 52021 

>  <Target> (39)
PAFR

>  <Form> (39)
Free Base

>  <CAS> (39)
15291-77-7

>  <URL> (39)
http://www.selleckchem.com/products/Ginkgolide-B.html

$$$$
Lansoprazole.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (40)
228

>  <Formula> (40)
C16H14F3N3O2S

>  <MolWeight> (40)
369.3614696

>  <Cat> (40)
S1354

>  <Name> (40)
Lansoprazole

>  <Synonyms> (40)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (40)
Proton Pump

>  <Form> (40)
Free Base

>  <CAS> (40)
103577-45-3

>  <URL> (40)
http://www.selleckchem.com/products/Lansoprazole.html

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/01212114072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  7  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
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 21 13  1  0  0  0  0
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M  END
>  <Mol_ID> (41)
230

>  <Formula> (41)
C22H23ClN2O2

>  <MolWeight> (41)
382.88322

>  <Cat> (41)
S1358

>  <Name> (41)
Loratadine

>  <Synonyms> (41)
Alavert, Claritin

>  <Target> (41)
Histamine Receptor

>  <Form> (41)
Free Base

>  <CAS> (41)
79794-75-5

>  <URL> (41)
http://www.selleckchem.com/products/Loratadine.html

$$$$
EpothiloneB.cdx
csChFnd80/01212114072D

 35 37  0  0  0  0  0  0  0  0999 V2000
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234

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Patupilone (EPO906, Epothilone B)

>  <Synonyms> (42)
N/A 

>  <Target> (42)
Microtubule Associated

>  <Form> (42)
Free Base

>  <CAS> (42)
152044-54-7

>  <URL> (42)
http://www.selleckchem.com/products/Epothilone-B.html

$$$$
BMS707035.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (43)
236

>  <Formula> (43)
C17H19FN4O5S

>  <MolWeight> (43)
410.4199632

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S1366

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BMS-707035

>  <Synonyms> (43)
N/A

>  <Target> (43)
Integrase

>  <Form> (43)
Free Base

>  <CAS> (43)
729607-74-3

>  <URL> (43)
http://www.selleckchem.com/products/BMS-707035.html

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/01212114072D

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>  <Mol_ID> (44)
241

>  <Formula> (44)
C37H48N4O5

>  <MolWeight> (44)
628.80082

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S1380

>  <Name> (44)
Lopinavir (ABT-378)

>  <Synonyms> (44)
ABT-378

>  <Target> (44)
HIV Protease

>  <Form> (44)
Free Base

>  <CAS> (44)
192725-17-0

>  <URL> (44)
http://www.selleckchem.com/products/Lopinavir.html

$$$$
Meropenem.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (45)
242

>  <Formula> (45)
C17H25N3O5S

>  <MolWeight> (45)
383.4625

>  <Cat> (45)
S1381

>  <Name> (45)
Meropenem

>  <Synonyms> (45)
SM 7338

>  <Target> (45)
Antifection

>  <Form> (45)
Free Base

>  <CAS> (45)
96036-03-2

>  <URL> (45)
http://www.selleckchem.com/products/Meropenem.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (46)
245

>  <Formula> (46)
C21H25N5O8S2

>  <MolWeight> (46)
539.5819

>  <Cat> (46)
S1386

>  <Name> (46)
Nafamostat mesylate

>  <Synonyms> (46)
Futhan, FUT-175

>  <Target> (46)
Proteasome

>  <Form> (46)
Dimesylate

>  <CAS> (46)
82956-11-4

>  <URL> (46)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Omeprazole.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (47)
247

>  <Formula> (47)
C17H19N3O3S

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345.41606

>  <Cat> (47)
S1389

>  <Name> (47)
Omeprazole (Prilosec)

>  <Synonyms> (47)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (47)
Proton Pump, ATPase

>  <Form> (47)
Free Base

>  <CAS> (47)
73590-58-6

>  <URL> (47)
http://www.selleckchem.com/products/Omeprazole.html

$$$$
Pelitinib.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (48)
249

>  <Formula> (48)
C24H23ClFN5O2

>  <MolWeight> (48)
467.9231232

>  <Cat> (48)
S1392

>  <Name> (48)
Pelitinib (EKB-569)

>  <Synonyms> (48)
WAY-EKB 569

>  <Target> (48)
EGFR

>  <Form> (48)
Free Base

>  <CAS> (48)
257933-82-7

>  <URL> (48)
http://www.selleckchem.com/products/Pelitinib.html

$$$$
resveratrol.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (49)
251

>  <Formula> (49)
C14H12O3

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228.24328

>  <Cat> (49)
S1396

>  <Name> (49)
Resveratrol

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N/A

>  <Target> (49)
Sirtuin

>  <Form> (49)
Free Base

>  <CAS> (49)
501-36-0

>  <URL> (49)
http://www.selleckchem.com/products/Resveratrol.html

$$$$

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M  END
>  <Mol_ID> (50)
253

>  <Formula> (50)
C23H34N5O14P

>  <MolWeight> (50)
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>  <Cat> (50)
S1400

>  <Name> (50)
Tenofovir Disoproxil Fumarate

>  <Synonyms> (50)
Viread

>  <Target> (50)
Reverse Transcriptase

>  <Form> (50)
Fumarate

>  <CAS> (50)
202138-50-9

>  <URL> (50)
http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

$$$$
Tenofovir(PMPA).cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (51)
254

>  <Formula> (51)
C9H14N5O4P

>  <MolWeight> (51)
287.212321

>  <Cat> (51)
S1401

>  <Name> (51)
Tenofovir (Viread)

>  <Synonyms> (51)
Viread

>  <Target> (51)
Reverse Transcriptase

>  <Form> (51)
Free Base

>  <CAS> (51)
147127-20-6

>  <URL> (51)
http://www.selleckchem.com/products/Tenofovir.html

$$$$
Tigecycline.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (52)
256

>  <Formula> (52)
C29H39N5O8

>  <MolWeight> (52)
585.64866

>  <Cat> (52)
S1403

>  <Name> (52)
Tigecycline

>  <Synonyms> (52)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (52)
Antifection

>  <Form> (52)
Free Base

>  <CAS> (52)
220620-09-7

>  <URL> (52)
http://www.selleckchem.com/products/Tigecycline.html

$$$$
Linezolid.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (53)
260

>  <Formula> (53)
C16H20FN3O4

>  <MolWeight> (53)
337.3461032

>  <Cat> (53)
S1408

>  <Name> (53)
Linezolid (Zyvox)

>  <Synonyms> (53)
Zyvoxid, Zyvoxam

>  <Target> (53)
Antifection

>  <Form> (53)
Free Base

>  <CAS> (53)
165800-03-3

>  <URL> (53)
http://www.selleckchem.com/products/Linezolid(Zyvox).html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (54)
263

>  <Formula> (54)
C5H10ClNO3

>  <MolWeight> (54)
167.5908

>  <Cat> (54)
S2553

>  <Name> (54)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (54)
Levulan, ALA

>  <Target> (54)
Others

>  <Form> (54)
Hydrochloride

>  <CAS> (54)
1297222

>  <URL> (54)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Rolipram.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (55)
267

>  <Formula> (55)
C16H21NO3

>  <MolWeight> (55)
275.34284

>  <Cat> (55)
S1430

>  <Name> (55)
Rolipram

>  <Synonyms> (55)
N/A

>  <Target> (55)
PDE

>  <Form> (55)
Free Base

>  <CAS> (55)
61413-54-5

>  <URL> (55)
http://www.selleckchem.com/products/Rolipram.html

$$$$
Voriconazole.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (56)
275

>  <Formula> (56)
C16H14F3N5O

>  <MolWeight> (56)
349.3104696

>  <Cat> (56)
S1442

>  <Name> (56)
Voriconazole

>  <Synonyms> (56)
Vfend

>  <Target> (56)
P450

>  <Form> (56)
Free Base

>  <CAS> (56)
137234-62-9

>  <URL> (56)
http://www.selleckchem.com/products/Voriconazole.html

$$$$
PHA-6806320.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (57)
282

>  <Formula> (57)
C28H35N7O2

>  <MolWeight> (57)
501.6232

>  <Cat> (57)
S1454

>  <Name> (57)
PHA-680632

>  <Synonyms> (57)
N/A

>  <Target> (57)
Aurora Kinase

>  <Form> (57)
Free Base

>  <CAS> (57)
398493-79-3

>  <URL> (57)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
Alfacalcidol.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (58)
290

>  <Formula> (58)
C27H44O2

>  <MolWeight> (58)
400.63706

>  <Cat> (58)
S1468

>  <Name> (58)
Alfacalcidol

>  <Synonyms> (58)
Alpha D3, Etalpha

>  <Target> (58)
Vitamin

>  <Form> (58)
Free Base

>  <CAS> (58)
41294-56-8

>  <URL> (58)
http://www.selleckchem.com/products/Alfacalcidol.html

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (59)
291

>  <Formula> (59)
C21H25ClFN3O4

>  <MolWeight> (59)
437.8923032

>  <Cat> (59)
S1465

>  <Name> (59)
Moxifloxacin hydrochloride

>  <Synonyms> (59)
Avelox, Avalox

>  <Target> (59)
Topoisomerase

>  <Form> (59)
Hydrochloride

>  <CAS> (59)
186826-86-8

>  <URL> (59)
http://www.selleckchem.com/products/Moxifloxacin.html

$$$$
VX-222.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (60)
298

>  <Formula> (60)
C25H35NO4S

>  <MolWeight> (60)
445.6147

>  <Cat> (60)
S1480

>  <Name> (60)
Lomibuvir (VX-222, VCH-222)

>  <Synonyms> (60)
N/A

>  <Target> (60)
HCV Protease

>  <Form> (60)
Free Base

>  <CAS> (60)
1026785-55-6

>  <URL> (60)
http://www.selleckchem.com/products/VX-222.html

$$$$
BMS-790052.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (61)
300

>  <Formula> (61)
C40H50N8O6

>  <MolWeight> (61)
738.875

>  <Cat> (61)
S1482

>  <Name> (61)
Daclatasvir (BMS-790052)

>  <Synonyms> (61)
N/A

>  <Target> (61)
HCV Protease

>  <Form> (61)
Free Base

>  <CAS> (61)
1009119-64-5

>  <URL> (61)
http://www.selleckchem.com/products/BMS-790052.html

$$$$

csChFnd80/01212114072D

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>  <Mol_ID> (62)
307

>  <Formula> (62)
C14H16ClN3O4S2

>  <MolWeight> (62)
389.87754

>  <Cat> (62)
S1489

>  <Name> (62)
PIK-93

>  <Synonyms> (62)
N/A

>  <Target> (62)
PI3K, VEGFR

>  <Form> (62)
Free Base

>  <CAS> (62)
593960-11-3

>  <URL> (62)
http://www.selleckchem.com/products/PIK-93.html

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/01212114072D

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312

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C10H14N4O4

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254.24256

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S1504

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Dyphylline (Dilor)

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Neothylline, Lufyllin, diprophylline

>  <Target> (63)
PDE

>  <Form> (63)
Free Base

>  <CAS> (63)
479-18-5

>  <URL> (63)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/01212114072D

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>  <Mol_ID> (64)
313

>  <Formula> (64)
C13H17N5O8S2

>  <MolWeight> (64)
435.43278

>  <Cat> (64)
S1505

>  <Name> (64)
Aztreonam (Azactam, Cayston)

>  <Synonyms> (64)
Monobactam, SQ 26776, Squibb 26776 

>  <Target> (64)
Antifection

>  <Form> (64)
Free Base

>  <CAS> (64)
78110-38-0

>  <URL> (64)
http://www.selleckchem.com/products/Aztreonam(Azactam).html

$$$$
s4075.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (65)
322

>  <Formula> (65)
C10H8N2O2S2Zn

>  <MolWeight> (65)
317.70272

>  <Cat> (65)
S4075

>  <Name> (65)
Zinc Pyrithione

>  <Synonyms> (65)
N/A

>  <Target> (65)
Proton Pump

>  <Form> (65)
Free Base

>  <CAS> (65)
13463-41-7

>  <URL> (65)
http://www.selleckchem.com/products/zinc-pyrithione.html

$$$$
Hesperadin .cdx
csChFnd80/01212114072D

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>  <Mol_ID> (66)
324

>  <Formula> (66)
C29H32N4O3S

>  <MolWeight> (66)
516.65438

>  <Cat> (66)
S1529

>  <Name> (66)
Hesperadin

>  <Synonyms> (66)
N/A

>  <Target> (66)
Aurora Kinase

>  <Form> (66)
Free Base

>  <CAS> (66)
422513-13-1

>  <URL> (66)
http://www.selleckchem.com/products/Hesperadin.html

$$$$
DMXAA.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (67)
332

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C17H14O4

>  <MolWeight> (67)
282.29066

>  <Cat> (67)
S1537

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DMXAA (Vadimezan)

>  <Synonyms> (67)
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>  <Target> (67)
VDA

>  <Form> (67)
Free Base

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117570-53-3

>  <URL> (67)
http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
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csChFnd80/01212114072D

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    4.1927    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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 16 10  2  0  0  0  0
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 22 23  1  0  0  0  0
 14 24  2  0  0  0  0
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M  END
>  <Mol_ID> (68)
335

>  <Formula> (68)
C19H18N4O2

>  <MolWeight> (68)
334.37182

>  <Cat> (68)
S1550

>  <Name> (68)
Pimobendan (Vetmedin)

>  <Synonyms> (68)
Acardi, pimobendane

>  <Target> (68)
PDE

>  <Form> (68)
Free Base

>  <CAS> (68)
74150-27-9

>  <URL> (68)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (69)
336

>  <Formula> (69)
C47H73NO17

>  <MolWeight> (69)
924.07902

>  <Cat> (69)
S1636

>  <Name> (69)
Amphotericin B

>  <Synonyms> (69)
N/A

>  <Target> (69)
Antifection

>  <Form> (69)
Free Base

>  <CAS> (69)
1397-89-3

>  <URL> (69)
http://www.selleckchem.com/products/Amphotericin-B(Abelcet).

$$$$
Azelastine hydrochloride.cdx
csChFnd80/01212114072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (70)
337

>  <Formula> (70)
C22H25Cl2N3O

>  <MolWeight> (70)
418.3594

>  <Cat> (70)
S2552

>  <Name> (70)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (70)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (70)
Histamine Receptor

>  <Form> (70)
Hydrochloride

>  <CAS> (70)
79307-93-0

>  <URL> (70)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
Clarithromycin.cdx
csChFnd80/01212114072D

 52 54  0  0  0  0  0  0  0  0999 V2000
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   14.1698    9.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1333    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.1458    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1458    3.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  3  9  1  0  0  0  0
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  4 18  1  1  0  0  0
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 10 20  1  1  0  0  0
  7 21  1  1  0  0  0
 21 22  1  0  0  0  0
 13 23  1  6  0  0  0
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  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 28  1  0  0  0  0
 33 34  1  6  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 28 37  1  1  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 40 41  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 45 46  1  1  0  0  0
 42 47  1  1  0  0  0
 43 48  1  6  0  0  0
 41 49  1  6  0  0  0
 43 50  1  1  0  0  0
 50 51  1  0  0  0  0
 11 46  1  6  0  0  0
  6 37  1  6  0  0  0
 24 52  1  0  0  0  0
M  END
>  <Mol_ID> (71)
338

>  <Formula> (71)
C38H69NO13

>  <MolWeight> (71)
747.95336

>  <Cat> (71)
S2555

>  <Name> (71)
Clarithromycin (Biaxin, Klacid)

>  <Synonyms> (71)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari 

>  <Target> (71)
P450

>  <Form> (71)
Free Base

>  <CAS> (71)
81103-11-9

>  <URL> (71)
http://www.selleckchem.com/products/clarithromycin.html

$$$$
Ampicillin sodium.cdx
csChFnd80/01212114072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.7413    2.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4353    7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8036    5.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
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  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
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 20 21  2  0  0  0  0
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 19 24  2  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  1  0  0  0
  6 18  1  6  0  0  0
  5 26  1  1  0  0  0
M  END
>  <Mol_ID> (72)
342

>  <Formula> (72)
C16H18N3NaO4S

>  <MolWeight> (72)
371.38659

>  <Cat> (72)
S3170

>  <Name> (72)
Ampicillin sodium

>  <Synonyms> (72)
N/A 

>  <Target> (72)
Antifection

>  <Form> (72)
Sodium

>  <CAS> (72)
69-52-3

>  <URL> (72)
http://www.selleckchem.com/products/ampicillin-sodium.html

$$$$
Fasudil HCl.cdx
csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (73)
352

>  <Formula> (73)
C14H18ClN3O2S

>  <MolWeight> (73)
327.82962

>  <Cat> (73)
S1573

>  <Name> (73)
Fasudil HCl (HA-1077)

>  <Synonyms> (73)
AT-877 

>  <Target> (73)
ROCK

>  <Form> (73)
Hydrochloride

>  <CAS> (73)
105628-07-7

>  <URL> (73)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/01212114072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
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  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 21 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (74)
362

>  <Formula> (74)
C14H13N5O5S2

>  <MolWeight> (74)
395.41352

>  <Cat> (74)
S1605

>  <Name> (74)
Cefdinir (Omnicef)

>  <Synonyms> (74)
FK-482, BMY-28488, PD 134393, CI-983 

>  <Target> (74)
Antifection

>  <Form> (74)
Free Base

>  <CAS> (74)
91832-40-5

>  <URL> (74)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/01212114072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
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 14 15  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (75)
363

>  <Formula> (75)
C22H17ClN2

>  <MolWeight> (75)
344.83678

>  <Cat> (75)
S1606

>  <Name> (75)
Clotrimazole (Canesten)

>  <Synonyms> (75)
Lotrimin, Mycelex, Canesten

>  <Target> (75)
Antifection

>  <Form> (75)
Free Base

>  <CAS> (75)
23593-75-1

>  <URL> (75)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
Artemether.cdx
csChFnd80/01212114072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (76)
370

>  <Formula> (76)
C16H26O5

>  <MolWeight> (76)
298.37464

>  <Cat> (76)
S2264

>  <Name> (76)
Artemether

>  <Synonyms> (76)
SM-224, CGP 56696

>  <Target> (76)
Antifection

>  <Form> (76)
Free Base

>  <CAS> (76)
71963-77-4

>  <URL> (76)
http://www.selleckchem.com/products/Artemether(SM-224).html

$$$$
SULLA (sulfameter).cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2496    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    3.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    3.1224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3423    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (77)
371

>  <Formula> (77)
C11H12N4O3S

>  <MolWeight> (77)
280.30298

>  <Cat> (77)
S1618

>  <Name> (77)
Sulfameter (Bayrena)

>  <Synonyms> (77)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid 

>  <Target> (77)
DHFR

>  <Form> (77)
Free Base

>  <CAS> (77)
651-06-9

>  <URL> (77)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/01212114072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  2  0  0  0  0
  4 11  1  6  0  0  0
M  END
>  <Mol_ID> (78)
374

>  <Formula> (78)
C5H9NO3S

>  <MolWeight> (78)
163.19486

>  <Cat> (78)
S1623

>  <Name> (78)
Acetylcysteine

>  <Synonyms> (78)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (78)
AChR

>  <Form> (78)
Free Base

>  <CAS> (78)
616-91-1

>  <URL> (78)
http://www.selleckchem.com/products/Acetylcysteine.html

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (79)
377

>  <Formula> (79)
C12H9N3O5S

>  <MolWeight> (79)
307.28196

>  <Cat> (79)
S1627

>  <Name> (79)
Nitazoxanide (Alinia, Annita)

>  <Synonyms> (79)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (79)
Others

>  <Form> (79)
Free Base

>  <CAS> (79)
55981-09-4

>  <URL> (79)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

$$$$
ALBENZA (albendazole).cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (80)
384

>  <Formula> (80)
C12H15N3O2S

>  <MolWeight> (80)
265.3314

>  <Cat> (80)
S1640

>  <Name> (80)
Albendazole (Albenza)

>  <Synonyms> (80)
Albenza, Eskazole, Zentel, Andazol 

>  <Target> (80)
Microtubule Associated

>  <Form> (80)
Free Base

>  <CAS> (80)
54965-21-8

>  <URL> (80)
http://www.selleckchem.com/products/Albendazole(Albenza).html

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3950    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    3.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0173    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8690    4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
M  END
>  <Mol_ID> (81)
387

>  <Formula> (81)
C6H6N4O4

>  <MolWeight> (81)
198.13624

>  <Cat> (81)
S1644

>  <Name> (81)
Nitrofurazone (Nitrofural)

>  <Synonyms> (81)
Nitrofural, Furacilin, ACTIN-N, Otofuran 

>  <Target> (81)
Antifection

>  <Form> (81)
Free Base

>  <CAS> (81)
59-87-0

>  <URL> (81)
http://www.selleckchem.com/products/Nitrofurazone(ACTIN-N).html

$$$$
Artemisinin.cdx
csChFnd80/01212114072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (82)
390

>  <Formula> (82)
C15H22O5

>  <MolWeight> (82)
282.33218

>  <Cat> (82)
S1282

>  <Name> (82)
Artemisinin

>  <Synonyms> (82)
Qinghaosu

>  <Target> (82)
Antifection

>  <Form> (82)
Free Base

>  <CAS> (82)
63968-64-9

>  <URL> (82)
http://www.selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/01212114072D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (83)
391

>  <Formula> (83)
C19H28O8

>  <MolWeight> (83)
384.42082

>  <Cat> (83)
S2265

>  <Name> (83)
Artesunate

>  <Synonyms> (83)
N/A

>  <Target> (83)
STAT

>  <Form> (83)
Free Base

>  <CAS> (83)
88495-63-0

>  <URL> (83)
http://www.selleckchem.com/products/Artesunate.html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (84)
394

>  <Formula> (84)
C10H14N2O5

>  <MolWeight> (84)
242.22856

>  <Cat> (84)
S1651

>  <Name> (84)
Telbivudine (Sebivo, Tyzeka)

>  <Synonyms> (84)
N/A

>  <Target> (84)
Reverse Transcriptase

>  <Form> (84)
Free Base

>  <CAS> (84)
3424-98-4

>  <URL> (84)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/01212114072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (85)
402

>  <Formula> (85)
C4H4FN3O

>  <MolWeight> (85)
129.0924632

>  <Cat> (85)
S1666

>  <Name> (85)
Flucytosine (Ancobon)

>  <Synonyms> (85)
5-fluorocytosine, Ancotil

>  <Target> (85)
Antifection

>  <Form> (85)
Free Base

>  <CAS> (85)
2022-85-7

>  <URL> (85)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/01212114072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (86)
403

>  <Formula> (86)
C24H31ClO7

>  <MolWeight> (86)
466.95174

>  <Cat> (86)
S1669

>  <Name> (86)
Loteprednol etabonate

>  <Synonyms> (86)
Alrex, Lotemax

>  <Target> (86)
Glucocorticoid Receptor

>  <Form> (86)
Free Base

>  <CAS> (86)
82034-46-6

>  <URL> (86)
http://www.selleckchem.com/products/Loteprednol-etabonate.html

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/01212114072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6289    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    3.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0991    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 20 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (87)
407

>  <Formula> (87)
C21H36ClNO

>  <MolWeight> (87)
353.96964

>  <Cat> (87)
S1676

>  <Name> (87)
Amorolfine Hydrochloride

>  <Synonyms> (87)
Amorolfin, Curanail, Loceryl, Locetar, Odenil 

>  <Target> (87)
Antifection

>  <Form> (87)
Hydrochloride

>  <CAS> (87)
78613-38-4

>  <URL> (87)
http://www.selleckchem.com/products/Amorolfine-Hydrochloride.html

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/01212114072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (88)
408

>  <Formula> (88)
C11H12Cl2N2O5

>  <MolWeight> (88)
323.12938

>  <Cat> (88)
S1677

>  <Name> (88)
Chloramphenicol (Chloromycetin)

>  <Synonyms> (88)
Alficetyn, Chlornitromycin, Chloromycetin 

>  <Target> (88)
Antifection

>  <Form> (88)
Free Base

>  <CAS> (88)
56-75-7

>  <URL> (88)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/01212114072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (89)
409

>  <Formula> (89)
C10H20N2S4

>  <MolWeight> (89)
296.5392

>  <Cat> (89)
S1680

>  <Name> (89)
Disulfiram (Antabuse)

>  <Synonyms> (89)
Antabuse, Antabus

>  <Target> (89)
Dehydrogenase

>  <Form> (89)
Free Base

>  <CAS> (89)
97-77-8

>  <URL> (89)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/01212114072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (90)
414

>  <Formula> (90)
C27H37FO6

>  <MolWeight> (90)
476.5774832

>  <Cat> (90)
S1690

>  <Name> (90)
Betamethasone valerate (Betnovate)

>  <Synonyms> (90)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (90)
Glucocorticoid Receptor

>  <Form> (90)
Free Base

>  <CAS> (90)
2152-44-5 

>  <URL> (90)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/01212114072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (91)
415

>  <Formula> (91)
C19H24N2O2

>  <MolWeight> (91)
312.40606

>  <Cat> (91)
S1691

>  <Name> (91)
Praziquantel (Biltricide)

>  <Synonyms> (91)
Droncit

>  <Target> (91)
Antifection

>  <Form> (91)
Free Base

>  <CAS> (91)
55268-74-1

>  <URL> (91)
http://www.selleckchem.com/products/Praziquantel(Biltricide).html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/01212114072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.1388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.4388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    4.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071    4.1388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    2.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
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M  END
>  <Mol_ID> (92)
421

>  <Formula> (92)
C10H12N4O3

>  <MolWeight> (92)
236.22728

>  <Cat> (92)
S1702

>  <Name> (92)
Didanosine (Videx)

>  <Synonyms> (92)
Videx EC 

>  <Target> (92)
NULL

>  <Form> (92)
Free Base

>  <CAS> (92)
69655-05-6

>  <URL> (92)
http://www.selleckchem.com/products/Didanosine(Videx).html

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (93)
424

>  <Formula> (93)
C8H11N3O3S

>  <MolWeight> (93)
229.25624

>  <Cat> (93)
S1706

>  <Name> (93)
Lamivudine (Epivir)

>  <Synonyms> (93)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV 

>  <Target> (93)
Reverse Transcriptase

>  <Form> (93)
Free Base

>  <CAS> (93)
134678-17-4

>  <URL> (93)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/01212114072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (94)
426

>  <Formula> (94)
C21H15N3O4

>  <MolWeight> (94)
373.3615

>  <Cat> (94)
S1712

>  <Name> (94)
Deferasirox (Exjade)

>  <Synonyms> (94)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (94)
P450 (e.g. CYP17)

>  <Form> (94)
Free Base

>  <CAS> (94)
201530-41-8

>  <URL> (94)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/01212114072D

 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (95)
431

>  <Formula> (95)
C20H32N5O8P

>  <MolWeight> (95)
501.470541

>  <Cat> (95)
S1718

>  <Name> (95)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (95)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (95)
Reverse Transcriptase

>  <Form> (95)
Free Base

>  <CAS> (95)
142340-99-6

>  <URL> (95)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/01212114072D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (96)
432

>  <Formula> (96)
C9H13N3O3

>  <MolWeight> (96)
211.21782

>  <Cat> (96)
S1719

>  <Name> (96)
Zalcitabine

>  <Synonyms> (96)
Hivid, Dideoxycytidine 

>  <Target> (96)
Reverse Transcriptase

>  <Form> (96)
Free Base

>  <CAS> (96)
7481-89-2

>  <URL> (96)
http://www.selleckchem.com/products/Zalcitabine.html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (97)
434

>  <Formula> (97)
C19H16ClNO4

>  <MolWeight> (97)
357.78764

>  <Cat> (97)
S1723

>  <Name> (97)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (97)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (97)
COX

>  <Form> (97)
Free Base

>  <CAS> (97)
53-86-1

>  <URL> (97)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/01212114072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (98)
438

>  <Formula> (98)
C22H30O5

>  <MolWeight> (98)
374.4706

>  <Cat> (98)
S1733

>  <Name> (98)
Methylprednisolone

>  <Synonyms> (98)
Medrol, Solu-Medrol, Medrone

>  <Target> (98)
Glucocorticoid Receptor

>  <Form> (98)
Free Base

>  <CAS> (98)
83-43-2

>  <URL> (98)
http://www.selleckchem.com/products/Methylprednisolone.html

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/01212114072D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (99)
443

>  <Formula> (99)
C10H7N3S

>  <MolWeight> (99)
201.24768

>  <Cat> (99)
S1739

>  <Name> (99)
Thiabendazole

>  <Synonyms> (99)
Mintezol, Equizole

>  <Target> (99)
P450 (e.g. CYP17)

>  <Form> (99)
Free Base

>  <CAS> (99)
148-79-8

>  <URL> (99)
http://www.selleckchem.com/products/Thiabendazole.html

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/01212114072D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10 11  1  0  0  0  0
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  7 13  1  0  0  0  0
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 16  8  1  0  0  0  0
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  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (100)
445

>  <Formula> (100)
C15H14N4O

>  <MolWeight> (100)
266.29786

>  <Cat> (100)
S1742

>  <Name> (100)
Nevirapine (Viramune)

>  <Synonyms> (100)
Viramune, BI-RG 587

>  <Target> (100)
Reverse Transcriptase

>  <Form> (100)
Free Base

>  <CAS> (100)
129618-40-2

>  <URL> (100)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/01212114072D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
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 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (101)
448

>  <Formula> (101)
C50H46CaF2N2O8

>  <MolWeight> (101)
880.9836464

>  <Cat> (101)
S1759

>  <Name> (101)
Pitavastatin calcium (Livalo)

>  <Synonyms> (101)
Livalo

>  <Target> (101)
HMG-CoA Reductase

>  <Form> (101)
Calcium salt

>  <CAS> (101)
147526-32-7

>  <URL> (101)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/01212114072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (102)
449

>  <Formula> (102)
C5H5N3O

>  <MolWeight> (102)
123.1127

>  <Cat> (102)
S1762

>  <Name> (102)
Pyrazinamide (Pyrazinoic acid amide)

>  <Synonyms> (102)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat 

>  <Target> (102)
Antifection

>  <Form> (102)
Free Base

>  <CAS> (102)
98-96-4

>  <URL> (102)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/01212114072D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6229    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2475    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4558    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    5.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0804    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0847    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    4.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  8  2  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (103)
451

>  <Formula> (103)
C25H28N6O7S3

>  <MolWeight> (103)
620.72082

>  <Cat> (103)
S1768

>  <Name> (103)
Cefditoren pivoxil

>  <Synonyms> (103)
Spectracef , Meiact

>  <Target> (103)
5-alpha Reductase 

>  <Form> (103)
Free Base

>  <CAS> (103)
117467-28-4 

>  <URL> (103)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (104)
452

>  <Formula> (104)
C10H10N4O2S

>  <MolWeight> (104)
250.277

>  <Cat> (104)
S1770

>  <Name> (104)
Sulfadiazine

>  <Synonyms> (104)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (104)
Antifection

>  <Form> (104)
Free Base

>  <CAS> (104)
68-35-9

>  <URL> (104)
http://www.selleckchem.com/products/Sulfadiazine.html

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (105)
453

>  <Formula> (105)
C18H18ClNS

>  <MolWeight> (105)
315.86022

>  <Cat> (105)
S1771

>  <Name> (105)
Chlorprothixene

>  <Synonyms> (105)
Cloxan, Taractan, Truxal

>  <Target> (105)
Dopamine Receptor

>  <Form> (105)
Free Base

>  <CAS> (105)
113-59-7

>  <URL> (105)
http://www.selleckchem.com/products/Chlorprothixene.html

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/01212114072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (106)
454

>  <Formula> (106)
C22H24N2O9

>  <MolWeight> (106)
460.43396

>  <Cat> (106)
S1773

>  <Name> (106)
Oxytetracycline (Terramycin)

>  <Synonyms> (106)
Terramycin, Liquamycin

>  <Target> (106)
NULL

>  <Form> (106)
Free Base

>  <CAS> (106)
79-57-2

>  <URL> (106)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/01212114072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (107)
455

>  <Formula> (107)
C5H5N5S

>  <MolWeight> (107)
167.1917

>  <Cat> (107)
S1774

>  <Name> (107)
Thioguanine

>  <Synonyms> (107)
6-Thioguanine

>  <Target> (107)
Others

>  <Form> (107)
Free Base

>  <CAS> (107)
154-42-7

>  <URL> (107)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
Thiotepa.cdx
csChFnd80/01212114072D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (108)
456

>  <Formula> (108)
C6H12N3PS

>  <MolWeight> (108)
189.218341

>  <Cat> (108)
S1775

>  <Name> (108)
Thiotepa (Thioplex)

>  <Synonyms> (108)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide 

>  <Target> (108)
Others

>  <Form> (108)
Free Base

>  <CAS> (108)
52-24-4

>  <URL> (108)
http://www.selleckchem.com/products/Thiotepa(Thioplex).html

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (109)
457

>  <Formula> (109)
C8H10N2S

>  <MolWeight> (109)
166.2434

>  <Cat> (109)
S1777

>  <Name> (109)
Ethionamide

>  <Synonyms> (109)
2-ethylthioisonicotinamide, Trecator SC, Amidazine 

>  <Target> (109)
Antifection

>  <Form> (109)
Free Base

>  <CAS> (109)
536-33-4

>  <URL> (109)
http://www.selleckchem.com/products/Ethionamide.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (110)
458

>  <Formula> (110)
C10H11F3N2O5

>  <MolWeight> (110)
296.1999496

>  <Cat> (110)
S1778

>  <Name> (110)
Trifluridine (Viroptic)

>  <Synonyms> (110)
Viroptic, Trifluorothymidine

>  <Target> (110)
NULL

>  <Form> (110)
Free Base

>  <CAS> (110)
70-00-8

>  <URL> (110)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (111)
459

>  <Formula> (111)
C8H12N4O5

>  <MolWeight> (111)
244.20468

>  <Cat> (111)
S1782

>  <Name> (111)
Azacitidine (Vidaza)

>  <Synonyms> (111)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (111)
DNA/RNA Synthesis

>  <Form> (111)
Free Base

>  <CAS> (111)
320-67-2

>  <URL> (111)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/01212114072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (112)
460

>  <Formula> (112)
C10H13N5O4

>  <MolWeight> (112)
267.24132

>  <Cat> (112)
S1784

>  <Name> (112)
Vidarabine (Vira-A)

>  <Synonyms> (112)
Vira-A

>  <Target> (112)
5-alpha Reductase 

>  <Form> (112)
Free Base

>  <CAS> (112)
5536-17-4

>  <URL> (112)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/01212114072D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (113)
462

>  <Formula> (113)
C43H51N3O11

>  <MolWeight> (113)
785.87854

>  <Cat> (113)
S1790

>  <Name> (113)
Rifaximin (Xifaxan)

>  <Synonyms> (113)
Rifacol, Fatroximin

>  <Target> (113)
DNA/RNA Synthesis

>  <Form> (113)
Free Base

>  <CAS> (113)
80621-81-4

>  <URL> (113)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/01212114072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (114)
467

>  <Formula> (114)
C13H23ClN4O3S

>  <MolWeight> (114)
350.86472

>  <Cat> (114)
S1801

>  <Name> (114)
Ranitidine Hydrochloride

>  <Synonyms> (114)
AH19065

>  <Target> (114)
Histamine Receptor antagonist

>  <Form> (114)
Hydrochloride

>  <CAS> (114)
66357-59-3

>  <URL> (114)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

$$$$
Acyclovir.cdx
csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (115)
469

>  <Formula> (115)
C8H11N5O3

>  <MolWeight> (115)
225.20464

>  <Cat> (115)
S1807

>  <Name> (115)
Acyclovir (Aciclovir)

>  <Synonyms> (115)
Aciclovir, Acycloguanosine, Zovirax 

>  <Target> (115)
Antifection

>  <Form> (115)
Free Base

>  <CAS> (115)
59277-89-3 

>  <URL> (115)
http://www.selleckchem.com/products/Acyclovir(Aciclovir).html

$$$$
Baricitinib.cdx
csChFnd80/01212114072D

 26 29  0  0  0  0  0  0  0  0999 V2000
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    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (116)
472

>  <Formula> (116)
C16H17N7O2S

>  <MolWeight> (116)
371.41688

>  <Cat> (116)
S2851

>  <Name> (116)
Baricitinib (LY3009104)

>  <Synonyms> (116)
INCB 28050

>  <Target> (116)
JAK

>  <Form> (116)
Free Base

>  <CAS> (116)
1187594-09-7

>  <URL> (116)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/01212114072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
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M  END
>  <Mol_ID> (117)
475

>  <Formula> (117)
C9H5Cl2NO

>  <MolWeight> (117)
214.0481

>  <Cat> (117)
S1839

>  <Name> (117)
Chloroxine

>  <Synonyms> (117)
Capitrol

>  <Target> (117)
Antifection

>  <Form> (117)
Free Base

>  <CAS> (117)
773-76-2

>  <URL> (117)
http://www.selleckchem.com/products/Chloroxine.html

$$$$
CHENIX (chenodiol).cdx
csChFnd80/01212114072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8101    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (118)
477

>  <Formula> (118)
C24H40O4

>  <MolWeight> (118)
392.572

>  <Cat> (118)
S1843

>  <Name> (118)
Chenodeoxycholic acid

>  <Synonyms> (118)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid 

>  <Target> (118)
NULL

>  <Form> (118)
Free Base

>  <CAS> (118)
474-25-9 

>  <URL> (118)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/01212114072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (119)
482

>  <Formula> (119)
C6H7N3O

>  <MolWeight> (119)
137.13928

>  <Cat> (119)
S1937

>  <Name> (119)
Isoniazid (Tubizid)

>  <Synonyms> (119)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (119)
Angiogenesis

>  <Form> (119)
Free Base

>  <CAS> (119)
54-85-3

>  <URL> (119)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/01212114072D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    6.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 13 27  1  6  0  0  0
M  END
>  <Mol_ID> (120)
483

>  <Formula> (120)
C18H20FN3O4

>  <MolWeight> (120)
361.3675032

>  <Cat> (120)
S1940

>  <Name> (120)
Levofloxacin (Levaquin)

>  <Synonyms> (120)
Fluoroquinolone

>  <Target> (120)
Topoisomerase

>  <Form> (120)
Free Base

>  <CAS> (120)
100986-85-4

>  <URL> (120)
http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

$$$$
Miconazole nitrate.cdx
csChFnd80/01212114072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5248    1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373    2.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7373    3.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9455    1.6212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (121)
488

>  <Formula> (121)
C18H15Cl4N3O4

>  <MolWeight> (121)
479.1414

>  <Cat> (121)
S1956

>  <Name> (121)
Miconazole nitrate

>  <Synonyms> (121)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (121)
Antifection

>  <Form> (121)
Nitrate 

>  <CAS> (121)
22832-87-7

>  <URL> (121)
http://www.selleckchem.com/products/Miconazole-nitrate.html

$$$$
untitled.cdx
csChFnd80/01212114072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2788    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    8.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.7104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    2.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8466    1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
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M  END
>  <Mol_ID> (122)
496

>  <Formula> (122)
C23H23ClFNO5

>  <MolWeight> (122)
447.8838232

>  <Cat> (122)
S2001

>  <Name> (122)
Elvitegravir (GS-9137)

>  <Synonyms> (122)
N/A 

>  <Target> (122)
Integrase 

>  <Form> (122)
Free Base

>  <CAS> (122)
697761-98-1

>  <URL> (122)
http://www.selleckchem.com/products/Elvitegravir.html

$$$$
untitled.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (123)
497

>  <Formula> (123)
C29H41F2N5O

>  <MolWeight> (123)
513.6655464

>  <Cat> (123)
S2003

>  <Name> (123)
Maraviroc

>  <Synonyms> (123)
UK-427857, Celsentri 

>  <Target> (123)
CCR5 

>  <Form> (123)
Free Base

>  <CAS> (123)
376348-65-1

>  <URL> (123)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
Raltegravir.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (124)
498

>  <Formula> (124)
C20H21FN6O5

>  <MolWeight> (124)
444.4163432

>  <Cat> (124)
S2005

>  <Name> (124)
Raltegravir (MK-0518)

>  <Synonyms> (124)
Isentress 

>  <Target> (124)
Integrase

>  <Form> (124)
Free Base

>  <CAS> (124)
518048-05-0

>  <URL> (124)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

$$$$
pyrimethamine.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (125)
499

>  <Formula> (125)
C12H13ClN4

>  <MolWeight> (125)
248.71142

>  <Cat> (125)
S2006

>  <Name> (125)
Pyrimethamine

>  <Synonyms> (125)
Daraprim

>  <Target> (125)
NULL

>  <Form> (125)
Free Base

>  <CAS> (125)
58-14-0

>  <URL> (125)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
Sclareolide.cdx
csChFnd80/01212114072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (126)
501

>  <Formula> (126)
C16H26O2

>  <MolWeight> (126)
250.37644

>  <Cat> (126)
S2355

>  <Name> (126)
Sclareolide (Norambreinolide)

>  <Synonyms> (126)
Norambreinolide

>  <Target> (126)
Others

>  <Form> (126)
Free Base

>  <CAS> (126)
564-20-5

>  <URL> (126)
http://www.selleckchem.com/products/Sclareolide(Norambreinolide).html

$$$$
Xanthone.cdx
csChFnd80/01212114072D

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 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (127)
514

>  <Formula> (127)
C13H8O2

>  <MolWeight> (127)
196.20142

>  <Cat> (127)
S2372

>  <Name> (127)
Xanthone (Genicide)

>  <Synonyms> (127)
Genicide, Benzophenone oxide, Diphenylene ketone oxide 

>  <Target> (127)
Others

>  <Form> (127)
Free Base

>  <CAS> (127)
90-47-1 

>  <URL> (127)
http://www.selleckchem.com/products/Xanthone(Genicide).html

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/01212114072D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373   10.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (128)
518

>  <Formula> (128)
C42H65NO16

>  <MolWeight> (128)
839.9626

>  <Cat> (128)
S2376

>  <Name> (128)
Ammonium Glycyrrhizinate (AMGZ)

>  <Synonyms> (128)
AMGZ

>  <Target> (128)
Dehydrogenase

>  <Form> (128)
Glycyrrhizic acid salt

>  <CAS> (128)
1407-03-0

>  <URL> (128)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

$$$$
Hordenine.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (129)
526

>  <Formula> (129)
C10H15NO

>  <MolWeight> (129)
165.2322

>  <Cat> (129)
S2385

>  <Name> (129)
Hordenine

>  <Synonyms> (129)
N,N-dimethyl-4-hydroxyphenylethylamine 

>  <Target> (129)
Antifection

>  <Form> (129)
Free Base

>  <CAS> (129)
539-15-1 

>  <URL> (129)
http://www.selleckchem.com/products/Hordenine.html

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/01212114072D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    7.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  3 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7  8  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 26  1  0  0  0  0
 13 27  1  6  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  6  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
>  <Mol_ID> (130)
536

>  <Formula> (130)
C22H28N2O11

>  <MolWeight> (130)
496.46452

>  <Cat> (130)
S2052

>  <Name> (130)
Oxytetracycline dihydrate

>  <Synonyms> (130)
N/A

>  <Target> (130)
Others

>  <Form> (130)
Dihydrate

>  <CAS> (130)
6153-64-6

>  <URL> (130)
http://www.selleckchem.com/products/oxytetracycline-dihydrate.html

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6280    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    8.6137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.0234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    4.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (131)
539

>  <Formula> (131)
C16H13Cl3N2OS

>  <MolWeight> (131)
387.71122

>  <Cat> (131)
S1910

>  <Name> (131)
Tioconazole

>  <Synonyms> (131)
N/A

>  <Target> (131)
Antifection

>  <Form> (131)
Free Base

>  <CAS> (131)
65899-73-2

>  <URL> (131)
http://www.selleckchem.com/products/tioconazole.html

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/01212114072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1812    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8185    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (132)
540

>  <Formula> (132)
C13H21ClN6O4

>  <MolWeight> (132)
360.79664

>  <Cat> (132)
S1876

>  <Name> (132)
Valaciclovir HCl

>  <Synonyms> (132)
N/A

>  <Target> (132)
Antifection

>  <Form> (132)
Hydrochloride

>  <CAS> (132)
124832-27-5 

>  <URL> (132)
http://www.selleckchem.com/products/valaciclovir-hcl.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (133)
546

>  <Formula> (133)
C15H17FN4O3

>  <MolWeight> (133)
320.3188832

>  <Cat> (133)
S1756

>  <Name> (133)
Enoxacin (Penetrex)

>  <Synonyms> (133)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (133)
Topoisomerase

>  <Form> (133)
Free Base

>  <CAS> (133)
74011-58-8

>  <URL> (133)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
PA-824.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.4668    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
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 19 22  1  0  0  0  0
 15 18  1  0  0  0  0
 11 12  1  0  0  0  0
  5 10  1  6  0  0  0
 23 24  2  0  0  0  0
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  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (134)
556

>  <Formula> (134)
C14H12F3N3O5

>  <MolWeight> (134)
359.2573896

>  <Cat> (134)
S1162

>  <Name> (134)
PA-824

>  <Synonyms> (134)
N/A

>  <Target> (134)
Antifection

>  <Form> (134)
Free Base

>  <CAS> (134)
187235-37-6

>  <URL> (134)
http://www.selleckchem.com/products/pa-824.html

$$$$
YM201636.cdx
csChFnd80/01212114072D

 35 40  0  0  0  0  0  0  0  0999 V2000
    3.5000   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9020    5.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810    4.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3273    3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 10 11  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 25  2  0  0  0  0
 24 28  2  0  0  0  0
 18 23  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 29 34  1  0  0  0  0
 20 31  1  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (135)
557

>  <Formula> (135)
C25H21N7O3

>  <MolWeight> (135)
467.47934

>  <Cat> (135)
S1219

>  <Name> (135)
YM201636

>  <Synonyms> (135)
N/A

>  <Target> (135)
PI3K 

>  <Form> (135)
Free Base

>  <CAS> (135)
371942-69-7

>  <URL> (135)
http://www.selleckchem.com/products/ym201636.html

$$$$
Pefloxacine mesylate.cdx
csChFnd80/01212114072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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560

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Pefloxacin mesylate

>  <Synonyms> (136)
N/A

>  <Target> (136)
Antifection

>  <Form> (136)
Mesylate

>  <CAS> (136)
70458-95-6

>  <URL> (136)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

$$$$
MK-2048.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (137)
577

>  <Formula> (137)
C21H21ClFN5O4

>  <MolWeight> (137)
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>  <Cat> (137)
S2765

>  <Name> (137)
MK-2048

>  <Synonyms> (137)
 N/A  

>  <Target> (137)
Integrase

>  <Form> (137)
Free Base

>  <CAS> (137)
869901-69-9

>  <URL> (137)
http://www.selleckchem.com/products/mk-2048.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (138)
594

>  <Formula> (138)
C14H24N2O3

>  <MolWeight> (138)
268.35196

>  <Cat> (138)
S3019

>  <Name> (138)
Ciclopirox ethanolamine

>  <Synonyms> (138)
N/A

>  <Target> (138)
ATPase

>  <Form> (138)
Ethanolamine

>  <CAS> (138)
41621-49-2

>  <URL> (138)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Rimonabant.cdx
csChFnd80/01212114072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (139)
595

>  <Formula> (139)
C22H21Cl3N4O

>  <MolWeight> (139)
463.78734

>  <Cat> (139)
S3021

>  <Name> (139)
Rimonabant (SR141716)

>  <Synonyms> (139)
N/A 

>  <Target> (139)
Cannabinoid Receptor 

>  <Form> (139)
Free Base

>  <CAS> (139)
168273-06-1

>  <URL> (139)
http://www.selleckchem.com/products/rimonabant-sr141716.html

$$$$
Lonafarnib.cdx
csChFnd80/01212114072D

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 24  8  1  0  0  0  0
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M  END
>  <Mol_ID> (140)
603

>  <Formula> (140)
C27H31Br2ClN4O2

>  <MolWeight> (140)
638.82164

>  <Cat> (140)
S2797

>  <Name> (140)
Lonafarnib (SCH66336)

>  <Synonyms> (140)
N/A 

>  <Target> (140)
Transferase

>  <Form> (140)
Free Base

>  <CAS> (140)
193275-84-2

>  <URL> (140)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Bindarit.cdx
csChFnd80/01212114072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
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 13 14  1  0  0  0  0
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  8 16  1  0  0  0  0
 11 16  2  0  0  0  0
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M  END
>  <Mol_ID> (141)
607

>  <Formula> (141)
C19H20N2O3

>  <MolWeight> (141)
324.3737

>  <Cat> (141)
S3032

>  <Name> (141)
Bindarit

>  <Synonyms> (141)
N/A 

>  <Target> (141)
Others

>  <Form> (141)
Free Base

>  <CAS> (141)
130641-38-2

>  <URL> (141)
http://www.selleckchem.com/products/bindarit.html

$$$$
Atazanavir Sulfate.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (142)
611

>  <Formula> (142)
C38H54N6O11S

>  <MolWeight> (142)
802.93396

>  <Cat> (142)
S1457

>  <Name> (142)
Atazanavir sulfate

>  <Synonyms> (142)
BMS-232632-05, Reyataz 

>  <Target> (142)
HIV Protease

>  <Form> (142)
Sulfate

>  <CAS> (142)
229975-97-7

>  <URL> (142)
http://www.selleckchem.com/products/Atazanavir.html

$$$$
Azomycin.cdx
csChFnd80/01212114072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6364    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (143)
614

>  <Formula> (143)
C3H3N3O2

>  <MolWeight> (143)
113.07482

>  <Cat> (143)
S2267

>  <Name> (143)
Azomycin (2-Nitroimidazole)

>  <Synonyms> (143)
2-Nitroimidazole 

>  <Target> (143)
Others

>  <Form> (143)
Free Base

>  <CAS> (143)
527-73-1 

>  <URL> (143)
http://www.selleckchem.com/products/Azomycin(2-Nitroimidazole).html

$$$$
Daunomycin HCL.cdx
csChFnd80/01212114072D

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 30 31  1  0  0  0  0
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 35 30  1  0  0  0  0
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M  END
>  <Mol_ID> (144)
623

>  <Formula> (144)
C27H30ClNO10

>  <MolWeight> (144)
563.9808

>  <Cat> (144)
S3035

>  <Name> (144)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (144)
N/A 

>  <Target> (144)
Telomerase

>  <Form> (144)
Hydrochloride

>  <CAS> (144)
23541-50-6

>  <URL> (144)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Naringenin.cdx
csChFnd80/01212114072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
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M  END
>  <Mol_ID> (145)
628

>  <Formula> (145)
C15H12O5

>  <MolWeight> (145)
272.25278

>  <Cat> (145)
S2394

>  <Name> (145)
Naringenin

>  <Synonyms> (145)
N/A

>  <Target> (145)
P450

>  <Form> (145)
Free Base

>  <CAS> (145)
480-41-1

>  <URL> (145)
http://www.selleckchem.com/products/Naringenin.html

$$$$
Roflumilast.cdx
csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
>  <Mol_ID> (146)
640

>  <Formula> (146)
C17H14Cl2F2N2O3

>  <MolWeight> (146)
403.2074664

>  <Cat> (146)
S2131

>  <Name> (146)
Roflumilast (Daxas)

>  <Synonyms> (146)
Daxas

>  <Target> (146)
PDE

>  <Form> (146)
Free Base

>  <CAS> (146)
162401-32-3

>  <URL> (146)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/01212114072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 26  1  1  0  0  0
 14 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
 16 33  1  6  0  0  0
M  END
>  <Mol_ID> (147)
644

>  <Formula> (147)
C24H31FO6

>  <MolWeight> (147)
434.4977432

>  <Cat> (147)
S3124

>  <Name> (147)
Dexamethasone acetate

>  <Synonyms> (147)
N/A

>  <Target> (147)
IL Receptor,Autophagy

>  <Form> (147)
Free Base

>  <CAS> (147)
1177-87-3

>  <URL> (147)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
Methenamine.cdx
csChFnd80/01212114072D

 10 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1923    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (148)
649

>  <Formula> (148)
C6H12N4

>  <MolWeight> (148)
140.18628

>  <Cat> (148)
S3139

>  <Name> (148)
Methenamine (Mandelamine)

>  <Synonyms> (148)
N/A 

>  <Target> (148)
Antifection

>  <Form> (148)
Free Base

>  <CAS> (148)
100-97-0 

>  <URL> (148)
http://www.selleckchem.com/products/methenamine-mandelamine.html

$$$$
Nadifloxacin.cdx
csChFnd80/01212114072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 13 19  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (149)
651

>  <Formula> (149)
C19H21FN2O4

>  <MolWeight> (149)
360.3794432

>  <Cat> (149)
S3105

>  <Name> (149)
Nadifloxacin

>  <Synonyms> (149)
Nadixa 

>  <Target> (149)
Antifection

>  <Form> (149)
Free Base

>  <CAS> (149)
124858-35-1

>  <URL> (149)
http://www.selleckchem.com/products/nadifloxacin.html

$$$$
Tebipenem pivoxil.cdx
csChFnd80/01212114072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    7.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1564    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    7.8555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3744    6.7229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8249    8.8229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9868    7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9868    8.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    8.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9733    9.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3561    9.5904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9917   10.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0017   11.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7543   11.1922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 10 20  2  0  0  0  0
  2 21  2  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
  1 25  1  1  0  0  0
  7 26  1  1  0  0  0
  4 27  1  6  0  0  0
  9 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  9  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
M  END
>  <Mol_ID> (150)
656

>  <Formula> (150)
C22H31N3O6S2

>  <MolWeight> (150)
497.62804

>  <Cat> (150)
S2159

>  <Name> (150)
Tebipenem pivoxil (L-084)

>  <Synonyms> (150)
L-084, TBPM-PI, ME1211 

>  <Target> (150)
Antifection

>  <Form> (150)
Free Base

>  <CAS> (150)
161715-24-8

>  <URL> (150)
http://www.selleckchem.com/products/Tebipenem-pivoxil(L-084).html

$$$$
Daphnetin.cdx
csChFnd80/01212114072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (151)
659

>  <Formula> (151)
C9H6O4

>  <MolWeight> (151)
178.14154

>  <Cat> (151)
S2554

>  <Name> (151)
Daphnetin

>  <Synonyms> (151)
N/A 

>  <Target> (151)
DNA/RNA Synthesis

>  <Form> (151)
Free Base

>  <CAS> (151)
486-35-1

>  <URL> (151)
http://www.selleckchem.com/products/Daphnetin.html

$$$$
MLN2238.cdx
csChFnd80/01212114072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (152)
663

>  <Formula> (152)
C14H19BCl2N2O4

>  <MolWeight> (152)
361.02866

>  <Cat> (152)
S2180

>  <Name> (152)
Ixazomib (MLN2238)

>  <Synonyms> (152)
N/A

>  <Target> (152)
Proteasome 

>  <Form> (152)
Free Base

>  <CAS> (152)
1072833-77-2

>  <URL> (152)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
Ornidazole.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4116    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2790    2.8436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.4512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1742    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.6169    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9700    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (153)
665

>  <Formula> (153)
C7H10ClN3O3

>  <MolWeight> (153)
219.6256

>  <Cat> (153)
S3121

>  <Name> (153)
Ornidazole

>  <Synonyms> (153)
N/A 

>  <Target> (153)
Antifection

>  <Form> (153)
Free Base

>  <CAS> (153)
16773-42-5

>  <URL> (153)
http://www.selleckchem.com/products/ornidazole.html

$$$$
MLN9708.cdx
csChFnd80/01212114072D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (154)
667

>  <Formula> (154)
C20H23BCl2N2O9

>  <MolWeight> (154)
517.12162

>  <Cat> (154)
S2181

>  <Name> (154)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (154)
N/A

>  <Target> (154)
Proteasome

>  <Form> (154)
Free Base

>  <CAS> (154)
1201902-80-8

>  <URL> (154)
http://www.selleckchem.com/products/MLN9708.html

$$$$
ivermectin.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (155)
669

>  <Formula> (155)
C48H74O14

>  <MolWeight> (155)
875.09276

>  <Cat> (155)
S1351

>  <Name> (155)
Ivermectin

>  <Synonyms> (155)
Stromectol

>  <Target> (155)
Antifection

>  <Form> (155)
Free Base

>  <CAS> (155)
70288-86-7

>  <URL> (155)
http://www.selleckchem.com/products/Ivermectin.html

$$$$
AVC (sulfanilamide).cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (156)
670

>  <Formula> (156)
C6H8N2O2S

>  <MolWeight> (156)
172.20492

>  <Cat> (156)
S1685

>  <Name> (156)
Sulfanilamide

>  <Synonyms> (156)
N/A

>  <Target> (156)
Antifection

>  <Form> (156)
Free Base

>  <CAS> (156)
63-74-1

>  <URL> (156)
http://www.selleckchem.com/products/Sulfanilamide.html

$$$$
AZ 960.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (157)
683

>  <Formula> (157)
C18H16F2N6

>  <MolWeight> (157)
354.3566464

>  <Cat> (157)
S2214

>  <Name> (157)
AZ 960

>  <Synonyms> (157)
N/A

>  <Target> (157)
JAK

>  <Form> (157)
Free Base

>  <CAS> (157)
905586-69-8

>  <URL> (157)
http://www.selleckchem.com/products/AZ-960.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (158)
690

>  <Formula> (158)
C22H18O11

>  <MolWeight> (158)
458.37172

>  <Cat> (158)
S2250

>  <Name> (158)
(-)-Epigallocatechin gallate

>  <Synonyms> (158)
EGCG

>  <Target> (158)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (158)
Free Base

>  <CAS> (158)
989-51-5

>  <URL> (158)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
Andrographolide.cdx
csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (159)
696

>  <Formula> (159)
C20H30O5

>  <MolWeight> (159)
350.4492

>  <Cat> (159)
S2261

>  <Name> (159)
Andrographolide

>  <Synonyms> (159)
N/A

>  <Target> (159)
NF-¦ÊB

>  <Form> (159)
Free Base

>  <CAS> (159)
5508-58-7

>  <URL> (159)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Asiatic acid.cdx
csChFnd80/01212114072D

 38 42  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 22 18  1  0  0  0  0
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 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 21 27  1  6  0  0  0
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 18 33  1  1  0  0  0
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 35 37  2  0  0  0  0
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M  END
>  <Mol_ID> (160)
700

>  <Formula> (160)
C30H48O5

>  <MolWeight> (160)
488.69912

>  <Cat> (160)
S2266

>  <Name> (160)
Asiatic acid

>  <Synonyms> (160)
N/A

>  <Target> (160)
p38 MAPK

>  <Form> (160)
Free Base

>  <CAS> (160)
464-92-6

>  <URL> (160)
http://www.selleckchem.com/products/Asiatic-acid.html

$$$$
Baicalein.cdx
csChFnd80/01212114072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (161)
701

>  <Formula> (161)
C15H10O5

>  <MolWeight> (161)
270.2369

>  <Cat> (161)
S2268

>  <Name> (161)
Baicalein

>  <Synonyms> (161)
N/A

>  <Target> (161)
P450

>  <Form> (161)
Free Base

>  <CAS> (161)
491-67-8

>  <URL> (161)
http://www.selleckchem.com/products/Baicalein.html

$$$$
Baicalin.cdx
csChFnd80/01212114072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (162)
704

>  <Formula> (162)
C21H18O11

>  <MolWeight> (162)
446.36102

>  <Cat> (162)
S2269

>  <Name> (162)
Baicalin

>  <Synonyms> (162)
N/A

>  <Target> (162)
GABA Receptor

>  <Form> (162)
Free Base

>  <CAS> (162)
21967-41-9

>  <URL> (162)
http://www.selleckchem.com/products/Baicalin.html

$$$$

csChFnd80/01212114072D

 52 54  0  0  0  0  0  0  0  0999 V2000
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    3.6393    2.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0516   11.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2157    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6406    2.0523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6406    3.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4281    4.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8488    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4181    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2 26  1  6  0  0  0
 21 27  1  0  0  0  0
  8 28  1  6  0  0  0
  7 29  1  6  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 35 38  1  6  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  1  0  0  0
 43 48  1  1  0  0  0
 43 49  1  6  0  0  0
 44 50  1  6  0  0  0
 49 51  1  0  0  0  0
  5 52  1  1  0  0  0
 52 41  1  6  0  0  0
M  END
>  <Mol_ID> (163)
705

>  <Formula> (163)
C38H72N2O12

>  <MolWeight> (163)
748.98448

>  <Cat> (163)
s1835

>  <Name> (163)
Azithromycin

>  <Synonyms> (163)
CP-62993, XZ-450

>  <Target> (163)
autophagy

>  <Form> (163)
Free Base

>  <CAS> (163)
83905-01-5

>  <URL> (163)
http://www.selleckchem.com/products/azithromycin-zithromax.h

$$$$
Bengenin.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (164)
707

>  <Formula> (164)
C14H16O9

>  <MolWeight> (164)
328.27144

>  <Cat> (164)
S2270

>  <Name> (164)
Bergenin (Cuscutin)

>  <Synonyms> (164)
Cuscutin

>  <Target> (164)
Others

>  <Form> (164)
Free Base

>  <CAS> (164)
477-90-7

>  <URL> (164)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/01212114072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (165)
708

>  <Formula> (165)
C20H18ClNO4

>  <MolWeight> (165)
371.81422

>  <Cat> (165)
S2271

>  <Name> (165)
Berberine chloride

>  <Synonyms> (165)
N/A

>  <Target> (165)
Antifection

>  <Form> (165)
chloride

>  <CAS> (165)
633-65-8

>  <URL> (165)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

$$$$
Bilobalide.cdx
csChFnd80/01212114072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  1  0  0  0
  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (166)
709

>  <Formula> (166)
C15H18O8

>  <MolWeight> (166)
326.29862

>  <Cat> (166)
S2276

>  <Name> (166)
Bilobalide

>  <Synonyms> (166)
N/A

>  <Target> (166)
Others

>  <Form> (166)
Free Base

>  <CAS> (166)
33570-04-6

>  <URL> (166)
http://www.selleckchem.com/products/Bilobalide.html

$$$$
Chlorogenic acid.cdx
csChFnd80/01212114072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (167)
711

>  <Formula> (167)
C16H18O9

>  <MolWeight> (167)
354.30872

>  <Cat> (167)
S2280

>  <Name> (167)
Chlorogenic acid

>  <Synonyms> (167)
N/A

>  <Target> (167)
Others

>  <Form> (167)
Free Base

>  <CAS> (167)
327-97-9

>  <URL> (167)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cinchonidine.cdx
csChFnd80/01212114072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  1  0  0  0
 12 23  1  1  0  0  0
 19 24  1  1  0  0  0
M  END
>  <Mol_ID> (168)
713

>  <Formula> (168)
C19H22N2O

>  <MolWeight> (168)
294.39078

>  <Cat> (168)
S2282

>  <Name> (168)
Cinchonidine

>  <Synonyms> (168)
N/A

>  <Target> (168)
Antifection

>  <Form> (168)
Free Base

>  <CAS> (168)
485-71-2

>  <URL> (168)
http://www.selleckchem.com/products/Cinchonidine.html

$$$$
Cyclosporin A.cdx
csChFnd80/01212114072D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (169)
716

>  <Formula> (169)
C62H111N11O12

>  <MolWeight> (169)
1202.61124

>  <Cat> (169)
S2286

>  <Name> (169)
Cyclosporin A

>  <Synonyms> (169)
Cyclosporine A

>  <Target> (169)
phosphatase

>  <Form> (169)
Free Base

>  <CAS> (169)
59865-13-3

>  <URL> (169)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/01212114072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (170)
718

>  <Formula> (170)
C15H24O5

>  <MolWeight> (170)
284.34806

>  <Cat> (170)
S2290

>  <Name> (170)
Dihydroartemisinin (DHA)

>  <Synonyms> (170)
N/A 

>  <Target> (170)
Others

>  <Form> (170)
Free Base

>  <CAS> (170)
71939-50-9

>  <URL> (170)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Emodin.cdx
csChFnd80/01212114072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (171)
720

>  <Formula> (171)
C15H10O5

>  <MolWeight> (171)
270.2369

>  <Cat> (171)
S2295

>  <Name> (171)
Emodin

>  <Synonyms> (171)
N/A

>  <Target> (171)
Dehydrogenase

>  <Form> (171)
Free Base

>  <CAS> (171)
518-82-1

>  <URL> (171)
http://www.selleckchem.com/products/Emodin.html

$$$$
Glycyrrhizic acid.cdx
csChFnd80/01212114072D

 61 67  0  0  0  0  0  0  0  0999 V2000
    9.6869    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7490    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7490    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9615   10.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3863   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9615   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.1639   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3763   12.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1639   14.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5993    4.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1840   13.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 18 26  1  1  0  0  0
 17 27  1  1  0  0  0
 21 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 21 40  1  6  0  0  0
 11 41  1  6  0  0  0
 10 42  1  6  0  0  0
  4 43  1  6  0  0  0
 37 44  1  6  0  0  0
 39 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 36 52  1  1  0  0  0
 38 53  1  1  0  0  0
 50 54  1  1  0  0  0
 48 55  1  1  0  0  0
 49 56  1  6  0  0  0
 51 57  1  6  0  0  0
 55 58  1  0  0  0  0
 55 59  2  0  0  0  0
 52 60  1  0  0  0  0
 52 61  2  0  0  0  0
M  END
>  <Mol_ID> (172)
726

>  <Formula> (172)
C42H62O16

>  <MolWeight> (172)
822.93208

>  <Cat> (172)
S2302

>  <Name> (172)
Glycyrrhizin (Glycyrrhizic Acid)

>  <Synonyms> (172)
N/A

>  <Target> (172)
Others

>  <Form> (172)
Free Base

>  <CAS> (172)
1405-86-3

>  <URL> (172)
http://www.selleckchem.com/products/Glycyrrhizic-acid.html

$$$$
Gramine.cdx
csChFnd80/01212114072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4857    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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M  END
>  <Mol_ID> (173)
727

>  <Formula> (173)
C11H14N2

>  <MolWeight> (173)
174.24226

>  <Cat> (173)
S2304

>  <Name> (173)
Gramine

>  <Synonyms> (173)
N/A

>  <Target> (173)
Others

>  <Form> (173)
Free Base

>  <CAS> (173)
87-52-5

>  <URL> (173)
http://www.selleckchem.com/products/Gramine.html

$$$$
Honokiol.cdx
csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (174)
733

>  <Formula> (174)
C18H18O2

>  <MolWeight> (174)
266.33432

>  <Cat> (174)
S2310

>  <Name> (174)
Honokiol

>  <Synonyms> (174)
N/A

>  <Target> (174)
Akt, MEK

>  <Form> (174)
Free Base

>  <CAS> (174)
35354-74-6

>  <URL> (174)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/01212114072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
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 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (175)
734

>  <Formula> (175)
C24H40O4

>  <MolWeight> (175)
392.572

>  <Cat> (175)
S2311

>  <Name> (175)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (175)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA 

>  <Target> (175)
Others

>  <Form> (175)
Free Base

>  <CAS> (175)
83-49-8

>  <URL> (175)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Kaempferol.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (176)
737

>  <Formula> (176)
C15H10O6

>  <MolWeight> (176)
286.2363

>  <Cat> (176)
S2314

>  <Name> (176)
Kaempferol

>  <Synonyms> (176)
N/A

>  <Target> (176)
Estrogen/progestogen Receptor modulator

>  <Form> (176)
Free Base

>  <CAS> (176)
520-18-3

>  <URL> (176)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Limonin.cdx
csChFnd80/01212114072D

 37 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (177)
740

>  <Formula> (177)
C26H30O8

>  <MolWeight> (177)
470.5116

>  <Cat> (177)
S2319

>  <Name> (177)
Limonin

>  <Synonyms> (177)
N/A

>  <Target> (177)
Others

>  <Form> (177)
Free Base

>  <CAS> (177)
1180-71-8

>  <URL> (177)
http://www.selleckchem.com/products/Limonin.html

$$$$
Magnolol.cdx
csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  3 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (178)
742

>  <Formula> (178)
C18H18O2

>  <MolWeight> (178)
266.33432

>  <Cat> (178)
S2321

>  <Name> (178)
Magnolol

>  <Synonyms> (178)
2,2'-Bichavicol

>  <Target> (178)
NF-¦ÊB

>  <Form> (178)
Free Base

>  <CAS> (178)
528-43-8

>  <URL> (178)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

$$$$
Morin.cdx
csChFnd80/01212114072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (179)
744

>  <Formula> (179)
C15H12O8

>  <MolWeight> (179)
320.25098

>  <Cat> (179)
S2325

>  <Name> (179)
Morin hydrate (Aurantica)

>  <Synonyms> (179)
N/A

>  <Target> (179)
Others

>  <Form> (179)
Hydrate

>  <CAS> (179)
6202-27-3

>  <URL> (179)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Nalidixic acid.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (180)
747

>  <Formula> (180)
C12H12N2O3

>  <MolWeight> (180)
232.23528

>  <Cat> (180)
S2328

>  <Name> (180)
Nalidixic acid (NegGram)

>  <Synonyms> (180)
NegGram, Nevigramon, Nalidixin, Uronidix 

>  <Target> (180)
Topoisomerase

>  <Form> (180)
Free Base

>  <CAS> (180)
389-08-2

>  <URL> (180)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

$$$$
Oleanolic Acid.cdx
csChFnd80/01212114072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (181)
751

>  <Formula> (181)
C30H48O3

>  <MolWeight> (181)
456.70032

>  <Cat> (181)
S2334

>  <Name> (181)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (181)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (181)
Antifection

>  <Form> (181)
Free Base

>  <CAS> (181)
508-02-1

>  <URL> (181)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/01212114072D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (182)
752

>  <Formula> (182)
C20H28O6

>  <MolWeight> (182)
364.43272

>  <Cat> (182)
S2335

>  <Name> (182)
Oridonin (Isodonol)

>  <Synonyms> (182)
Isodonol

>  <Target> (182)
Others

>  <Form> (182)
Free Base

>  <CAS> (182)
28957-04-2

>  <URL> (182)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
Osthole.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (183)
754

>  <Formula> (183)
C15H16O3

>  <MolWeight> (183)
244.28574

>  <Cat> (183)
S2337

>  <Name> (183)
Osthole (Osthol)

>  <Synonyms> (183)
Osthol, Ostole, Ostol

>  <Target> (183)
Others

>  <Form> (183)
Free Base

>  <CAS> (183)
484-12-8

>  <URL> (183)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/01212114072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (184)
755

>  <Formula> (184)
C15H24N2O2

>  <MolWeight> (184)
264.36326

>  <Cat> (184)
S2338

>  <Name> (184)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (184)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (184)
Others

>  <Form> (184)
Free Base

>  <CAS> (184)
16837-52-8 

>  <URL> (184)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Piperine.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (185)
760

>  <Formula> (185)
C17H19NO3

>  <MolWeight> (185)
285.33766

>  <Cat> (185)
S2344

>  <Name> (185)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (185)
Piperin 

>  <Target> (185)
P450 (e.g. CYP17)

>  <Form> (185)
Free Base

>  <CAS> (185)
94-62-2 

>  <URL> (185)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Rutin DAB10.cdx
csChFnd80/01212114072D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (186)
764

>  <Formula> (186)
C27H30O16

>  <MolWeight> (186)
610.5175

>  <Cat> (186)
S2350

>  <Name> (186)
Rutin (Rutoside)

>  <Synonyms> (186)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (186)
NULL

>  <Form> (186)
Free Base

>  <CAS> (186)
153-18-4

>  <URL> (186)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Dihydromyricetin.cdx
csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (187)
767

>  <Formula> (187)
C15H12O8

>  <MolWeight> (187)
320.25098

>  <Cat> (187)
S2399

>  <Name> (187)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (187)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (187)
Others

>  <Form> (187)
Free Base

>  <CAS> (187)
27200-12-0

>  <URL> (187)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (188)
769

>  <Formula> (188)
C15H12O4

>  <MolWeight> (188)
256.25338

>  <Cat> (188)
S2404

>  <Name> (188)
Isoliquiritigenin

>  <Synonyms> (188)
N/A

>  <Target> (188)
Others

>  <Form> (188)
Free Base

>  <CAS> (188)
961-29-5

>  <URL> (188)
http://www.selleckchem.com/products/Isoliquiritigenin.html

$$$$
Sophocarpine.cdx
csChFnd80/01212114072D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (189)
770

>  <Formula> (189)
C15H22N2O

>  <MolWeight> (189)
246.34798

>  <Cat> (189)
S2405

>  <Name> (189)
Sophocarpine

>  <Synonyms> (189)
N/A

>  <Target> (189)
Others

>  <Form> (189)
Free Base

>  <CAS> (189)
6483-15-4

>  <URL> (189)
http://www.selleckchem.com/products/Sophocarpine.html

$$$$
Chrysophanic acid.cdx
csChFnd80/01212114072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (190)
771

>  <Formula> (190)
C15H10O4

>  <MolWeight> (190)
254.2375

>  <Cat> (190)
S2406

>  <Name> (190)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (190)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (190)
EGFR, mTOR

>  <Form> (190)
Free Base

>  <CAS> (190)
481-74-3

>  <URL> (190)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Amantadine HCl.cdx
csChFnd80/01212114072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (191)
773

>  <Formula> (191)
C10H18ClN

>  <MolWeight> (191)
187.70962

>  <Cat> (191)
S2451

>  <Name> (191)
Amantadine hydrochloride (Symmetrel)

>  <Synonyms> (191)
Symmetrel

>  <Target> (191)
Dopamine Receptor

>  <Form> (191)
Hydrochloride

>  <CAS> (191)
665-66-7

>  <URL> (191)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

$$$$
Famciclovir.cdx
csChFnd80/01212114072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (192)
786

>  <Formula> (192)
C14H19N5O4

>  <MolWeight> (192)
321.33176

>  <Cat> (192)
S2467

>  <Name> (192)
Famciclovir (Famvir)

>  <Synonyms> (192)
Famvir

>  <Target> (192)
Antifection

>  <Form> (192)
Free Base

>  <CAS> (192)
104227-87-4

>  <URL> (192)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (193)
787

>  <Formula> (193)
C15H13N3O2S

>  <MolWeight> (193)
299.34762

>  <Cat> (193)
S2468

>  <Name> (193)
Fenbendazole (Panacur)

>  <Synonyms> (193)
 Panacur, Safe-Guard

>  <Target> (193)
Antifection

>  <Form> (193)
Free Base

>  <CAS> (193)
43210-67-9

>  <URL> (193)
http://www.selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Imatinib.cdx
csChFnd80/01212114072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (194)
790

>  <Formula> (194)
C29H31N7O

>  <MolWeight> (194)
493.60274

>  <Cat> (194)
S2475

>  <Name> (194)
Imatinib (STI571) 

>  <Synonyms> (194)
STI571, Glivec

>  <Form> (194)
Free Base

>  <CAS> (194)
152459-95-5

>  <URL> (194)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
Lincomycin  HCl.cdx
csChFnd80/01212114072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.4417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    9.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   10.2078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571   11.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   11.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   12.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446   10.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646   11.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521   11.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  6  0  0  0
  4 25  1  6  0  0  0
 25 26  1  0  0  0  0
  8 27  1  1  0  0  0
  6 28  1  6  0  0  0
M  END
>  <Mol_ID> (195)
791

>  <Formula> (195)
C18H35ClN2O6S

>  <MolWeight> (195)
442.9983

>  <Cat> (195)
S2479

>  <Name> (195)
Lincomycin hydrochloride (Lincocin)

>  <Synonyms> (195)
Lincocin

>  <Target> (195)
Antifection

>  <Form> (195)
Hydrochloride

>  <CAS> (195)
859-18-7

>  <URL> (195)
http://www.selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

$$$$

csChFnd80/01212114072D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (196)
802

>  <Formula> (196)
C22H30Cl2N4O6

>  <MolWeight> (196)
517.4028

>  <Cat> (196)
S2485

>  <Name> (196)
Mitoxantrone 2HCl

>  <Synonyms> (196)
NSC-301739

>  <Target> (196)
Topoisomerase

>  <Form> (196)
Dihydrochloride

>  <CAS> (196)
70476-82-3

>  <URL> (196)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Moroxydine HCl.cdx
csChFnd80/01212114072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (197)
803

>  <Formula> (197)
C6H14ClN5O

>  <MolWeight> (197)
207.66126

>  <Cat> (197)
S2486

>  <Name> (197)
Moroxydine HCl

>  <Synonyms> (197)
N/A

>  <Target> (197)
Antifection

>  <Form> (197)
Hydrochloride

>  <CAS> (197)
3160-91-6

>  <URL> (197)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

$$$$
Mycophenolic acid.cdx
csChFnd80/01212114072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (198)
804

>  <Formula> (198)
C17H20O6

>  <MolWeight> (198)
320.3371

>  <Cat> (198)
S2487

>  <Name> (198)
Mycophenolic acid

>  <Synonyms> (198)
Mycophenolate, RS-61443

>  <Target> (198)
Dehydrogenase

>  <Form> (198)
Free Base

>  <CAS> (198)
24280-93-1

>  <URL> (198)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Novobiocin sodium.cdx
csChFnd80/01212114072D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (199)
807

>  <Formula> (199)
C31H35N2NaO11

>  <MolWeight> (199)
634.60617

>  <Cat> (199)
S2492

>  <Name> (199)
Novobiocin sodium (Albamycin)

>  <Synonyms> (199)
Albamycin, Cathomycin

>  <Target> (199)
Topoisomerase

>  <Form> (199)
Sodium Salt

>  <CAS> (199)
1476-53-5

>  <URL> (199)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/01212114072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6542    5.0779    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9476    4.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    6.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6542    6.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    7.5886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2762    5.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    8.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7189    6.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    2.3188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (200)
813

>  <Formula> (200)
C20H29ClN2O4

>  <MolWeight> (200)
396.90826

>  <Cat> (200)
S2502

>  <Name> (200)
Quinine hydrochloride dihydrate

>  <Synonyms> (200)
N/A

>  <Target> (200)
Potassium Channel

>  <Form> (200)
Hydrochloride dihydrate

>  <CAS> (200)
6119-47-7 

>  <URL> (200)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

$$$$
Ribavirin.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (201)
815

>  <Formula> (201)
C8H12N4O5

>  <MolWeight> (201)
244.20468

>  <Cat> (201)
S2504

>  <Name> (201)
Ribavirin (Copegus)

>  <Synonyms> (201)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (201)
Antifection

>  <Form> (201)
Free Base

>  <CAS> (201)
36791-04-5

>  <URL> (201)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Spectinomycin  HCl.cdx
csChFnd80/01212114072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
  6 21  1  6  0  0  0
  5 22  1  6  0  0  0
 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (202)
819

>  <Formula> (202)
C14H26Cl2N2O7

>  <MolWeight> (202)
405.27144

>  <Cat> (202)
S2510

>  <Name> (202)
Spectinomycin 2HCl

>  <Synonyms> (202)
Actinospectacin

>  <Target> (202)
Antifection

>  <Form> (202)
dihydrochloride

>  <CAS> (202)
21736-83-4

>  <URL> (202)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

$$$$
Sulfadoxine.cdx
csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (203)
820

>  <Formula> (203)
C12H14N4O4S

>  <MolWeight> (203)
310.32896

>  <Cat> (203)
S2511

>  <Name> (203)
Sulfadoxine (Sulphadoxine)

>  <Synonyms> (203)
Sulphadoxine

>  <Target> (203)
Antifection

>  <Form> (203)
Free Base

>  <CAS> (203)
2447-57-6

>  <URL> (203)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/01212114072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (204)
821

>  <Formula> (204)
C21H26ClN

>  <MolWeight> (204)
327.89084

>  <Cat> (204)
S2557

>  <Name> (204)
Terbinafine hydrochloride (Lamisil)

>  <Synonyms> (204)
Zabel

>  <Target> (204)
Antifection

>  <Form> (204)
Hydrochloride

>  <CAS> (204)
78628-80-5

>  <URL> (204)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

$$$$
Phenytoin sodium.cdx
csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
M  END
>  <Mol_ID> (205)
827

>  <Formula> (205)
C15H11N2NaO2

>  <MolWeight> (205)
274.24981

>  <Cat> (205)
S2524

>  <Name> (205)
Phenytoin sodium (Dilantin)

>  <Synonyms> (205)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek 

>  <Target> (205)
Sodium Channel

>  <Form> (205)
Sodium Salt

>  <CAS> (205)
630-93-3

>  <URL> (205)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

$$$$
Phenytoin.cdx
csChFnd80/01212114072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (206)
828

>  <Formula> (206)
C15H12N2O2

>  <MolWeight> (206)
252.26798

>  <Cat> (206)
S2525

>  <Name> (206)
Phenytoin (Lepitoin)

>  <Synonyms> (206)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (206)
Sodium Channel

>  <Form> (206)
Free Base

>  <CAS> (206)
57-41-0

>  <URL> (206)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

$$$$
Ciclopirox.cdx
csChFnd80/01212114072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (207)
829

>  <Formula> (207)
C12H17NO2

>  <MolWeight> (207)
207.26888

>  <Cat> (207)
S2528

>  <Name> (207)
Ciclopirox (Penlac)

>  <Synonyms> (207)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (207)
ATPase

>  <Form> (207)
Free Base

>  <CAS> (207)
29342-05-0

>  <URL> (207)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
Isoconazole nitrate.cdx
csChFnd80/01212114072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    6.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   10.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8054    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8054    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (208)
834

>  <Formula> (208)
C18H15Cl4N3O4

>  <MolWeight> (208)
479.1414

>  <Cat> (208)
S2534

>  <Name> (208)
Isoconazole nitrate (Travogen)

>  <Synonyms> (208)
Adestan G 100, Fazol, Gyno-Travogen, R 15454, Travogyn 

>  <Target> (208)
Antifection

>  <Form> (208)
Nitrate 

>  <CAS> (208)
24168-96-5

>  <URL> (208)
http://www.selleckchem.com/products/Isoconazole-nitrate-Travogen.html

$$$$
Econazole nitrate.cdx
csChFnd80/01212114072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (209)
835

>  <Formula> (209)
C18H16Cl3N3O4

>  <MolWeight> (209)
444.69634

>  <Cat> (209)
S2535

>  <Name> (209)
Econazole nitrate (Spectazole)

>  <Synonyms> (209)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl 

>  <Target> (209)
Calcium Channel

>  <Form> (209)
Nitrate

>  <CAS> (209)
24169-02-6

>  <URL> (209)
http://www.selleckchem.com/products/Econazole-nitrate-Spectazole.html

$$$$
Miconazole.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (210)
836

>  <Formula> (210)
C18H14Cl4N2O

>  <MolWeight> (210)
416.12856

>  <Cat> (210)
S2536

>  <Name> (210)
Miconazole (Monistat)

>  <Synonyms> (210)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase 

>  <Target> (210)
Others

>  <Form> (210)
Free Base

>  <CAS> (210)
22916-47-8

>  <URL> (210)
http://www.selleckchem.com/products/Miconazole-Monistat.html

$$$$
Secnidazole.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    3.8980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9765    4.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2272    2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (211)
837

>  <Formula> (211)
C7H11N3O3

>  <MolWeight> (211)
185.18054

>  <Cat> (211)
S2537

>  <Name> (211)
Secnidazole (Flagentyl)

>  <Synonyms> (211)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (211)
Antifection

>  <Form> (211)
Free Base

>  <CAS> (211)
3366-95-8

>  <URL> (211)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
CP-690550 citrate.cdx
csChFnd80/01212114072D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    1.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1486    3.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (212)
841

>  <Formula> (212)
C22H28N6O8

>  <MolWeight> (212)
504.49312

>  <Cat> (212)
S5001

>  <Name> (212)
Tofacitinib citrate (CP-690550 citrate)

>  <Synonyms> (212)
N/A 

>  <Target> (212)
JAK

>  <Form> (212)
Citrate

>  <CAS> (212)
540737-29-9

>  <URL> (212)
http://www.selleckchem.com/products/CP-690550.html

$$$$
Toremifene Citrate.cdx
csChFnd80/01212114072D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4955   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3035    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
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 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (213)
842

>  <Formula> (213)
C32H36ClNO8

>  <MolWeight> (213)
598.08314

>  <Cat> (213)
S1776

>  <Name> (213)
Toremifene Citrate (Fareston, Acapodene)

>  <Synonyms> (213)
Fareston, Acapodene

>  <Target> (213)
Estrogen/progestogen Receptor

>  <Form> (213)
Citrate 

>  <CAS> (213)
89778-27-8

>  <URL> (213)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/01212114072D

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   11.0260    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 20 15  2  0  0  0  0
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M  END
>  <Mol_ID> (214)
850

>  <Formula> (214)
C19H18ClN5O7S3

>  <MolWeight> (214)
560.02352

>  <Cat> (214)
S2543

>  <Name> (214)
Ceftiofur hydrochloride 

>  <Synonyms> (214)
N/A

>  <Target> (214)
Antifection

>  <Form> (214)
Hydrochloride 

>  <CAS> (214)
103980-44-5

>  <URL> (214)
http://www.selleckchem.com/products/Ceftiofur-hydrochloride.html

$$$$
erythromycin.cdx
csChFnd80/01212114072D

 52 54  0  0  0  0  0  0  0  0999 V2000
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    8.2931    0.9975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 22 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28  1  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  1  0  0  0  0
 34 35  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 23 35  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  1  0  0  0
 28 45  1  6  0  0  0
 28 46  1  1  0  0  0
 38 37  1  0  0  0  0
 36 37  1  0  0  0  0
 35 36  1  0  0  0  0
 27 29  1  1  0  0  0
 39 40  1  6  0  0  0
 34 47  1  6  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 48  1  1  0  0  0
 32 44  1  0  0  0  0
 32 49  1  6  0  0  0
 31 50  1  1  0  0  0
 44 51  1  0  0  0  0
 35 52  1  1  0  0  0
M  END
>  <Mol_ID> (215)
853

>  <Formula> (215)
C37H67NO13

>  <MolWeight> (215)
733.92678

>  <Cat> (215)
s1635

>  <Name> (215)
Erythromycin

>  <Synonyms> (215)
E-Mycin

>  <Target> (215)
Antifection

>  <Form> (215)
Free Base

>  <CAS> (215)
114-07-8

>  <URL> (215)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

$$$$
Cloxacillin sodium.cdx
csChFnd80/01212114072D

 32 33  0  0  0  0  0  0  0  0999 V2000
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    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (216)
863

>  <Formula> (216)
C19H19ClN3NaO6S

>  <MolWeight> (216)
475.87843

>  <Cat> (216)
S2564

>  <Name> (216)
Cloxacillin sodium

>  <Synonyms> (216)
Cloxapen, Cloxacap, Orbenin

>  <Target> (216)
Antifection

>  <Form> (216)
Sodium Salt & hydrate

>  <CAS> (216)
7081-44-9

>  <URL> (216)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
BMS806.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (217)
877

>  <Formula> (217)
C22H22N4O4

>  <MolWeight> (217)
406.43448

>  <Cat> (217)
S2632

>  <Name> (217)
BMS-806 (BMS 378806)

>  <Synonyms> (217)
N/A 

>  <Target> (217)
gp120/CD4

>  <Form> (217)
Free Base

>  <CAS> (217)
357263-13-9 

>  <URL> (217)
http://www.selleckchem.com/products/bms806.html

$$$$
GSK1349572.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (218)
887

>  <Formula> (218)
C20H19F2N3O5

>  <MolWeight> (218)
419.3787664

>  <Cat> (218)
S2667

>  <Name> (218)
Dolutegravir (GSK1349572)

>  <Synonyms> (218)
S/GSK1349572

>  <Target> (218)
Integrase

>  <Form> (218)
Free Base

>  <CAS> (218)
1051375-16-6

>  <URL> (218)
http://www.selleckchem.com/products/s-gsk1349572.html

$$$$
Curcumin.cdx
csChFnd80/01212114072D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (219)
907

>  <Formula> (219)
C21H20O6

>  <MolWeight> (219)
368.3799

>  <Cat> (219)
S1848

>  <Name> (219)
Curcumin

>  <Synonyms> (219)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (219)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (219)
Free Base

>  <CAS> (219)
458-37-7

>  <URL> (219)
http://www.selleckchem.com/products/Curcumin.html

$$$$
Amoxicillin sodium.cdx
csChFnd80/01212114072D

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    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4795    4.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    1.6601    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0204    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    3.9253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2328    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2328    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6286    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6951    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9933    5.5423    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6688   15.6189    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6478    0.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
  8 16  1  6  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 13 27  1  1  0  0  0
M  END
>  <Mol_ID> (220)
921

>  <Formula> (220)
C16H18N3NaO5S

>  <MolWeight> (220)
387.38599

>  <Cat> (220)
S2565

>  <Name> (220)
Amoxicillin sodium (Amox)

>  <Synonyms> (220)
Amoxycillin 

>  <Target> (220)
Antifection

>  <Form> (220)
Sodium Salt

>  <CAS> (220)
34642-77-8

>  <URL> (220)
http://www.selleckchem.com/products/amoxicillin-(amox).html

$$$$
Geldanamycin.cdx
csChFnd80/01212114072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    5.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    5.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9035    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    2.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2703    3.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7582    2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
  6 25  1  0  0  0  0
 25  4  1  0  0  0  0
 25 26  2  0  0  0  0
 13 27  1  1  0  0  0
 21 28  1  1  0  0  0
 16 29  1  1  0  0  0
 11 30  2  0  0  0  0
 17 31  1  6  0  0  0
 14 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  6  0  0  0
 22 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
>  <Mol_ID> (221)
922

>  <Formula> (221)
C29H40N2O9

>  <MolWeight> (221)
560.6359

>  <Cat> (221)
S2713

>  <Name> (221)
Geldanamycin

>  <Synonyms> (221)
N/A

>  <Target> (221)
HSP

>  <Form> (221)
Free Base

>  <CAS> (221)
30562-34-6

>  <URL> (221)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
ADONITOL.cdx
csChFnd80/01212114072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
M  END
>  <Mol_ID> (222)
941

>  <Formula> (222)
C5H12O5

>  <MolWeight> (222)
152.14578

>  <Cat> (222)
S2612

>  <Name> (222)
Ribitol (Adonitol)

>  <Synonyms> (222)
Adonite 
)

>  <Target> (222)
Antifection

>  <Form> (222)
Free Base

>  <CAS> (222)
488-81-3 

>  <URL> (222)
http://www.selleckchem.com/products/ribitol-adonitol.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/01212114072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    4.4504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    5.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6911    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    7.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (223)
944

>  <Formula> (223)
C21H21Cl2NO5

>  <MolWeight> (223)
438.30114

>  <Cat> (223)
S2679

>  <Name> (223)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (223)
N/A

>  <Target> (223)
CDK

>  <Form> (223)
Hydrochloride

>  <CAS> (223)
131740-09-5

>  <URL> (223)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
SB415286.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.2396    5.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7196    4.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5034    5.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    6.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032    2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9816    3.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    1.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3076    3.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5911    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    5.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186    5.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7076    3.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2871    0.5657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    3.3796    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    4.7383    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  1 19  2  0  0  0  0
  4 20  2  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (224)
947

>  <Formula> (224)
C16H10ClN3O5

>  <MolWeight> (224)
359.7207

>  <Cat> (224)
S2729

>  <Name> (224)
SB 415286

>  <Synonyms> (224)
N/A

>  <Target> (224)
GSK-3

>  <Form> (224)
Free Base

>  <CAS> (224)
264218-23-7

>  <URL> (224)
http://www.selleckchem.com/products/sb-415286.html

$$$$
Erdosteine.cdx
csChFnd80/01212114072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.3422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7244    1.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
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  3  7  1  0  0  0  0
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  8 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (225)
953

>  <Formula> (225)
C8H11NO4S2

>  <MolWeight> (225)
249.30724

>  <Cat> (225)
S1825

>  <Name> (225)
Erdosteine

>  <Synonyms> (225)
N/A

>  <Target> (225)
Others

>  <Form> (225)
Free Base

>  <CAS> (225)
84611-23-4 

>  <URL> (225)
http://www.selleckchem.com/products/erdosteine.html

$$$$
AG-1478.cdx
csChFnd80/01212114072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (226)
959

>  <Formula> (226)
C16H14ClN3O2

>  <MolWeight> (226)
315.75426

>  <Cat> (226)
S2728

>  <Name> (226)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (226)
Tyrphostin AG-1478

>  <Target> (226)
EGFR

>  <Form> (226)
Free Base

>  <CAS> (226)
153436-53-4

>  <URL> (226)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
Clorsulon.cdx
csChFnd80/01212114072D

 20 20  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
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  2 12  1  0  0  0  0
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  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (227)
963

>  <Formula> (227)
C8H8Cl3N3O4S2

>  <MolWeight> (227)
380.65582

>  <Cat> (227)
S2613

>  <Name> (227)
Clorsulon

>  <Synonyms> (227)
N/A

>  <Target> (227)
Antifection

>  <Form> (227)
Free Base

>  <CAS> (227)
60200-06-8

>  <URL> (227)
http://www.selleckchem.com/products/clorsulon.html

$$$$
Fluticasone propionate.cdx
csChFnd80/01212114072D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
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 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (228)
965

>  <Formula> (228)
C25H31F3O5S

>  <MolWeight> (228)
500.5708496

>  <Cat> (228)
S1992

>  <Name> (228)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (228)
N/A 

>  <Target> (228)
Glucocorticoid Receptor

>  <Form> (228)
Free Base

>  <CAS> (228)
80474-14-2

>  <URL> (228)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Pidotimod.cdx
csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.5487    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6030    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8205    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6081    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  6  1  6  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
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 12  9  1  6  0  0  0
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M  END
>  <Mol_ID> (229)
971

>  <Formula> (229)
C9H12N2O4S

>  <MolWeight> (229)
244.26758

>  <Cat> (229)
S3106

>  <Name> (229)
Pidotimod

>  <Synonyms> (229)
N/A 

>  <Target> (229)
Others

>  <Form> (229)
Free Base

>  <CAS> (229)
121808-62-6

>  <URL> (229)
http://www.selleckchem.com/products/pidotimod.html

$$$$
Albendazole oxide.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9049    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (230)
975

>  <Formula> (230)
C12H15N3O3S

>  <MolWeight> (230)
281.3308

>  <Cat> (230)
S1836

>  <Name> (230)
Albendazole Oxide (Ricobendazole)

>  <Synonyms> (230)
N/A 

>  <Target> (230)
Microtubule Associated

>  <Form> (230)
Free Base

>  <CAS> (230)
54029-12-8

>  <URL> (230)
http://www.selleckchem.com/products/albendazole-oxide-ricobendazole.html

$$$$
Bifonazole.cdx
csChFnd80/01212114072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (231)
978

>  <Formula> (231)
C22H18N2

>  <MolWeight> (231)
310.39172

>  <Cat> (231)
S1854

>  <Name> (231)
Bifonazole

>  <Synonyms> (231)
N/A

>  <Target> (231)
Antifection

>  <Form> (231)
Free Base

>  <CAS> (231)
60628-96-8

>  <URL> (231)
http://www.selleckchem.com/products/bifonazole.html

$$$$
Butoconazole nitrate.cdx
csChFnd80/01212114072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (232)
979

>  <Formula> (232)
C19H18Cl3N3O3S

>  <MolWeight> (232)
474.78852

>  <Cat> (232)
S1833

>  <Name> (232)
Butoconazole nitrate

>  <Synonyms> (232)
N/A

>  <Target> (232)
Antifection

>  <Form> (232)
Nitrate

>  <CAS> (232)
64872-77-1

>  <URL> (232)
http://www.selleckchem.com/products/butoconazole-nitrate.html

$$$$
Ganciclovir.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (233)
980

>  <Formula> (233)
C9H13N5O4

>  <MolWeight> (233)
255.23062

>  <Cat> (233)
S1878

>  <Name> (233)
Ganciclovir

>  <Synonyms> (233)
Cytovene

>  <Target> (233)
Antifection

>  <Form> (233)
Free Base

>  <CAS> (233)
82410-32-0

>  <URL> (233)
http://www.selleckchem.com/products/ganciclovir.html

$$$$
Sulphadimethoxine.cdx
csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0538    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  2 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  2  1  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (234)
982

>  <Formula> (234)
C12H14N4O4S

>  <MolWeight> (234)
310.32896

>  <Cat> (234)
S1962

>  <Name> (234)
Sulphadimethoxine

>  <Synonyms> (234)
Di-Methox, Albon

>  <Target> (234)
Antifection

>  <Form> (234)
Free Base

>  <CAS> (234)
122-11-2

>  <URL> (234)
http://www.selleckchem.com/products/sulphadimethoxine.html

$$$$
Cefoperazone acid.cdx
csChFnd80/01212114072D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.8404   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   10.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    9.6324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2653   11.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   12.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6653   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   13.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   11.7324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   13.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   14.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   11.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   10.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518   12.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    9.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    9.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3605   11.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859    8.7204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3335    9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248    7.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6114    6.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503    5.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590    6.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256    2.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2402    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3235    8.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6758    8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0381    9.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1880    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (235)
985

>  <Formula> (235)
C25H27N9O8S2

>  <MolWeight> (235)
645.66738

>  <Cat> (235)
S1611

>  <Name> (235)
Cefoperazone (Cefobid)

>  <Synonyms> (235)
N/A 

>  <Target> (235)
Antifection

>  <Form> (235)
Free Base

>  <CAS> (235)
62893-19-0

>  <URL> (235)
http://www.selleckchem.com/products/cefoperazone-cefobid.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/01212114072D

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 30 50  1  6  0  0  0
 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (236)
987

>  <Formula> (236)
C33H47NO13

>  <MolWeight> (236)
665.72518

>  <Cat> (236)
S1517

>  <Name> (236)
Natamycin

>  <Synonyms> (236)
Pimaricin

>  <Target> (236)
Antifection

>  <Form> (236)
Free Base

>  <CAS> (236)
7681-93-8

>  <URL> (236)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/01212114072D

 67 69  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (237)
988

>  <Formula> (237)
C47H75NO17

>  <MolWeight> (237)
926.0949

>  <Cat> (237)
S1934

>  <Name> (237)
Nystatin (Fungicidin)

>  <Synonyms> (237)
N/A

>  <Target> (237)
Others

>  <Form> (237)
Free Base

>  <CAS> (237)
1400-61-9

>  <URL> (237)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

$$$$
Lonidamine.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (238)
991

>  <Formula> (238)
C15H10Cl2N2O2

>  <MolWeight> (238)
321.1581

>  <Cat> (238)
S2610

>  <Name> (238)
Lonidamine

>  <Synonyms> (238)
N/A

>  <Target> (238)
Others

>  <Form> (238)
Free Base

>  <CAS> (238)
50264-69-2

>  <URL> (238)
http://www.selleckchem.com/products/lonidamine.html

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/01212114072D

 36 38  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  2  0  0  0  0
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 18 13  1  0  0  0  0
 10 19  2  0  0  0  0
  6 20  1  0  0  0  0
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  9  8  1  0  0  0  0
 14 34  1  0  0  0  0
 13 35  1  1  0  0  0
M  END
>  <Mol_ID> (239)
996

>  <Formula> (239)
C22H25ClN2O8

>  <MolWeight> (239)
480.8955

>  <Cat> (239)
S2574

>  <Name> (239)
Tetracycline hydrochloride

>  <Synonyms> (239)
N/A

>  <Target> (239)
Antifection

>  <Form> (239)
Hydrochloride

>  <CAS> (239)
64-75-5

>  <URL> (239)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

$$$$
Thiamphenicol.cdx
csChFnd80/01212114072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    3.3173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (240)
997

>  <Formula> (240)
C12H15Cl2NO5S

>  <MolWeight> (240)
356.2222

>  <Cat> (240)
S2583

>  <Name> (240)
Thiamphenicol (Thiophenicol)

>  <Synonyms> (240)
N/A 

>  <Target> (240)
Antifection

>  <Form> (240)
Free Base

>  <CAS> (240)
15318-45-3

>  <URL> (240)
http://www.selleckchem.com/products/thiamphenicol-thiophenicol.html

$$$$
Zidovudine.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (241)
1000

>  <Formula> (241)
C10H13N5O4

>  <MolWeight> (241)
267.24132

>  <Cat> (241)
S2579

>  <Name> (241)
Zidovudine (Retrovir)

>  <Synonyms> (241)
azidothymidine

>  <Target> (241)
Reverse Transcriptase

>  <Form> (241)
Free Base

>  <CAS> (241)
30516-87-1

>  <URL> (241)
http://www.selleckchem.com/products/zidovudine-retrovir.html

$$$$
10-DAB.cdx
csChFnd80/01212114072D

 41 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (242)
1001

>  <Formula> (242)
C29H36O10

>  <MolWeight> (242)
544.59014

>  <Cat> (242)
S2409

>  <Name> (242)
10-DAB (10-Deacetylbaccatin)

>  <Synonyms> (242)
N/A 

>  <Target> (242)
Others

>  <Form> (242)
Free Base

>  <CAS> (242)
32981-86-5

>  <URL> (242)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/01212114072D

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 27 61  1  6  0  0  0
M  END
>  <Mol_ID> (243)
1002

>  <Formula> (243)
C45H53NO14

>  <MolWeight> (243)
831.90062

>  <Cat> (243)
S2408

>  <Name> (243)
Cephalomannine

>  <Synonyms> (243)
N/A

>  <Target> (243)
Others

>  <Form> (243)
Free Base

>  <CAS> (243)
71610-00-9

>  <URL> (243)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Geniposide.cdx
csChFnd80/01212114072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  9  1  1  0  0  0
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M  END
>  <Mol_ID> (244)
1004

>  <Formula> (244)
C17H24O10

>  <MolWeight> (244)
388.36646

>  <Cat> (244)
S2411

>  <Name> (244)
Geniposide

>  <Synonyms> (244)
N/A

>  <Target> (244)
Others

>  <Form> (244)
Free Base

>  <CAS> (244)
24512-63-8

>  <URL> (244)
http://www.selleckchem.com/products/geniposide.html

$$$$
Cytidine.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
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 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (245)
1015

>  <Formula> (245)
C9H13N3O5

>  <MolWeight> (245)
243.21662

>  <Cat> (245)
S2053

>  <Name> (245)
Cytidine

>  <Synonyms> (245)
N/A

>  <Target> (245)
Others

>  <Form> (245)
Free Base

>  <CAS> (245)
65-46-3

>  <URL> (245)
http://www.selleckchem.com/products/cytidine.html

$$$$
Dacarbazine.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (246)
1026

>  <Formula> (246)
C6H10N6O

>  <MolWeight> (246)
182.1832

>  <Cat> (246)
S1221

>  <Name> (246)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (246)
DTIC 

>  <Target> (246)
DNA/RNA Synthesis

>  <Form> (246)
Free Base

>  <CAS> (246)
891986

>  <URL> (246)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
Entecavir hydrate.cdx
csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (247)
1027

>  <Formula> (247)
C12H17N5O4

>  <MolWeight> (247)
295.29448

>  <Cat> (247)
S1252

>  <Name> (247)
Entecavir hydrate

>  <Synonyms> (247)
Baraclude 

>  <Target> (247)
Reverse Transcriptase

>  <Form> (247)
Hydrate

>  <CAS> (247)
209216-23-9

>  <URL> (247)
http://www.selleckchem.com/products/Entecavir.html

$$$$
Tioxolone.cdx
csChFnd80/01212114072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (248)
1032

>  <Formula> (248)
C7H4O3S

>  <MolWeight> (248)
168.16986

>  <Cat> (248)
S2603

>  <Name> (248)
Tioxolone

>  <Synonyms> (248)
N/A 

>  <Target> (248)
Carbonic Anhydrase

>  <Form> (248)
Free Base

>  <CAS> (248)
4991-65-5

>  <URL> (248)
http://www.selleckchem.com/products/tioxolone.html

$$$$
Sodium salicylate.cdx
csChFnd80/01212114072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (249)
1036

>  <Formula> (249)
C7H6NaO3

>  <MolWeight> (249)
161.11051

>  <Cat> (249)
S3137

>  <Name> (249)
Sodium salicylate

>  <Synonyms> (249)
N/A 

>  <Target> (249)
NF-¦ÊB

>  <Form> (249)
sodium salt

>  <CAS> (249)
54-21-7

>  <URL> (249)
http://www.selleckchem.com/products/sodium-salicylate.html

$$$$
Sulfamerazine.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (250)
1037

>  <Formula> (250)
C11H12N4O2S

>  <MolWeight> (250)
264.30358

>  <Cat> (250)
S3132

>  <Name> (250)
Sulfamerazine

>  <Synonyms> (250)
N/A 

>  <Target> (250)
Antifection

>  <Form> (250)
Free Base

>  <CAS> (250)
127-79-7

>  <URL> (250)
http://www.selleckchem.com/products/sulfamerazine.html

$$$$
Sulfamethazine.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 10  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (251)
1038

>  <Formula> (251)
C12H14N4O2S

>  <MolWeight> (251)
278.33016

>  <Cat> (251)
S3133

>  <Name> (251)
Sulfamethazine

>  <Synonyms> (251)
N/A 

>  <Target> (251)
Antifection

>  <Form> (251)
Free Base

>  <CAS> (251)
57-68-1

>  <URL> (251)
http://www.selleckchem.com/products/sulfamethazine.html

$$$$
Trimethoprim.cdx
csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (252)
1040

>  <Formula> (252)
C14H18N4O3

>  <MolWeight> (252)
290.31772

>  <Cat> (252)
S3129

>  <Name> (252)
Trimethoprim

>  <Synonyms> (252)
N/A 

>  <Target> (252)
Antifection

>  <Form> (252)
Free Base

>  <CAS> (252)
738-70-5

>  <URL> (252)
http://www.selleckchem.com/products/trimethoprim.html

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/01212114072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (253)
1045

>  <Formula> (253)
C23H28ClN

>  <MolWeight> (253)
353.92812

>  <Cat> (253)
S3154

>  <Name> (253)
Butenafine HCl

>  <Synonyms> (253)
N/A 

>  <Target> (253)
Antifection

>  <Form> (253)
HCl

>  <CAS> (253)
101827-46-7

>  <URL> (253)
http://www.selleckchem.com/products/butenafine-hydrochloride.html

$$$$
Tylosin tartrate.cdx
csChFnd80/01212114072D

 76 78  0  0  0  0  0  0  0  0999 V2000
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    8.4702   12.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075   11.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.3361    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3261    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364   12.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4324    1.6552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
  1 26  1  1  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 55 65  1  6  0  0  0
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 69 75  1  6  0  0  0
 68 76  1  6  0  0  0
M  END
>  <Mol_ID> (254)
1047

>  <Formula> (254)
C50H83NO23

>  <MolWeight> (254)
1066.18692

>  <Cat> (254)
S3162

>  <Name> (254)
Tylosin tartrate

>  <Synonyms> (254)
N/A 

>  <Target> (254)
Antifection

>  <Form> (254)
Tartrate

>  <CAS> (254)
74610-55-2

>  <URL> (254)
http://www.selleckchem.com/products/tylosin-tartrate.html

$$$$
Carbenicillin disodium.cdx
csChFnd80/01212114072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7413    3.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (255)
1051

>  <Formula> (255)
C17H16N2Na2O6S

>  <MolWeight> (255)
422.36328

>  <Cat> (255)
S3179

>  <Name> (255)
Carbenicillin disodium

>  <Synonyms> (255)
N/A 

>  <Target> (255)
Antifection

>  <Form> (255)
Disodium

>  <CAS> (255)
4800-94-6

>  <URL> (255)
http://www.selleckchem.com/products/carbenicillin-disodium.html

$$$$
Flumequine.cdx
csChFnd80/01212114072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (256)
1053

>  <Formula> (256)
C14H12FNO3

>  <MolWeight> (256)
261.2483832

>  <Cat> (256)
S3181

>  <Name> (256)
Flumequine

>  <Synonyms> (256)
N/A 

>  <Target> (256)
Topoisomerase

>  <Form> (256)
Free Base

>  <CAS> (256)
42835-25-6

>  <URL> (256)
http://www.selleckchem.com/products/flumequine.html

$$$$
Ticarcillin sodium.cdx
csChFnd80/01212114072D

 27 27  0  0  0  0  0  0  0  0999 V2000
   13.8741    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5047    2.3861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3583    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6373    4.3479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5741    3.3075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7865    2.6075    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0865    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4643    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266    0.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4489    0.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1388    2.9698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7664    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1504    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8434    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9624    4.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7248    5.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8233    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3377    2.9784    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
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  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
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  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 17 19  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 23  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (257)
1054

>  <Formula> (257)
C15H16N2Na2O6S2

>  <MolWeight> (257)
430.40688

>  <Cat> (257)
S3193

>  <Name> (257)
Ticarcillin sodium

>  <Synonyms> (257)
N/A 

>  <Target> (257)
Others

>  <Form> (257)
Sodium

>  <CAS> (257)
29457-07-6

>  <URL> (257)
http://www.selleckchem.com/products/ticarcillin-sodium.html

$$$$
Azlocillin sodium salt.cdx
csChFnd80/01212114072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.8899    6.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    4.8789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6562    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    5.4651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    6.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9000    7.9916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2523    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0641    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   11.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   15.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710   16.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6834   15.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3923   14.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   14.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   15.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2918    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
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  2  8  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 22 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  1  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
>  <Mol_ID> (258)
1055

>  <Formula> (258)
C20H23N5NaO6S

>  <MolWeight> (258)
484.48129

>  <Cat> (258)
S3195

>  <Name> (258)
Azlocillin sodium salt

>  <Synonyms> (258)
N/A 

>  <Target> (258)
Antifection

>  <Form> (258)
Sodium Salt

>  <CAS> (258)
37091-65-9

>  <URL> (258)
http://www.selleckchem.com/products/azlocillin-sodium-salt.html

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/01212114072D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  1 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (259)
1056

>  <Formula> (259)
C21H26Cl2F3N3S

>  <MolWeight> (259)
480.4174496

>  <Cat> (259)
S3201

>  <Name> (259)
Trifluoperazine 2HCl

>  <Synonyms> (259)
 N/A 

>  <Target> (259)
Dopamine Receptor

>  <Form> (259)
Dihydrochlorid

>  <CAS> (259)
440-17-5

>  <URL> (259)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

$$$$
Tideglusib.cdx
csChFnd80/01212114072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0229    0.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (260)
1068

>  <Formula> (260)
C19H14N2O2S

>  <MolWeight> (260)
334.39166

>  <Cat> (260)
S2823

>  <Name> (260)
Tideglusib

>  <Synonyms> (260)
N/A 

>  <Target> (260)
GSK-3

>  <Form> (260)
Free Base

>  <CAS> (260)
865854-05-3 

>  <URL> (260)
http://www.selleckchem.com/products/tideglusib.html

$$$$
Sulfathiazole.cdx
csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (261)
1071

>  <Formula> (261)
C9H9N3O2S2

>  <MolWeight> (261)
255.31666

>  <Cat> (261)
S3116

>  <Name> (261)
Sulfathiazole

>  <Synonyms> (261)
N/A 

>  <Target> (261)
Antifection

>  <Form> (261)
Free Base

>  <CAS> (261)
72-14-0

>  <URL> (261)
http://www.selleckchem.com/products/sulfathiazole.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (262)
1072

>  <Formula> (262)
C40H57N5O7

>  <MolWeight> (262)
719.90988

>  <Cat> (262)
S2853

>  <Name> (262)
Carfilzomib (PR-171)

>  <Synonyms> (262)
N/A 

>  <Target> (262)
Proteasome

>  <Form> (262)
Free Base

>  <CAS> (262)
868540-17-4

>  <URL> (262)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (263)
1084

>  <Formula> (263)
C9H12ClN3O4

>  <MolWeight> (263)
261.66228

>  <Cat> (263)
S1973

>  <Name> (263)
Cyclocytidine HCl

>  <Synonyms> (263)
N/A 

>  <Target> (263)
DNA/RNA Synthesis

>  <Form> (263)
Hydrochloride

>  <CAS> (263)
10212-25-6

>  <URL> (263)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/01212114072D

 36 35  0  0  0  0  0  0  0  0999 V2000
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 31 34  1  0  0  0  0
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M  END
>  <Mol_ID> (264)
1095

>  <Formula> (264)
C22H32Cl4N10

>  <MolWeight> (264)
578.36848

>  <Cat> (264)
S3067

>  <Name> (264)
Chlorhexidine HCl

>  <Synonyms> (264)
N/A

>  <Target> (264)
Antifection

>  <Form> (264)
Dihydrochlorid

>  <CAS> (264)
3697-42-5

>  <URL> (264)
http://www.selleckchem.com/products/chlorhexidine-hcl.html

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/01212114072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.0785    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (265)
1097

>  <Formula> (265)
C14H10Cl2KNO2

>  <MolWeight> (265)
334.239

>  <Cat> (265)
S3062

>  <Name> (265)
Diclofenac Potassium

>  <Synonyms> (265)
N/A

>  <Target> (265)
Immunology & Inflammation related

>  <Form> (265)
Potassium

>  <CAS> (265)
15307-81-0

>  <URL> (265)
http://www.selleckchem.com/products/diclofenac-potassium.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/01212114072D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (266)
1105

>  <Formula> (266)
CNa3O5P

>  <MolWeight> (266)
191.950771

>  <Cat> (266)
S3076

>  <Name> (266)
Foscarnet Sodium

>  <Synonyms> (266)
N/A

>  <Target> (266)
Reverse Transcriptase

>  <Form> (266)
Sodium

>  <CAS> (266)
63585-09-1
63585-09-1

>  <URL> (266)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/01212114072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2638    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    1.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
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 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
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 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
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 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (267)
1110

>  <Formula> (267)
C22H19ClO3

>  <MolWeight> (267)
366.83746

>  <Cat> (267)
S3079

>  <Name> (267)
Atovaquone (Atavaquone)

>  <Synonyms> (267)
N/A

>  <Target> (267)
Antifection

>  <Form> (267)
Free Base

>  <CAS> (267)
95233-18-4

>  <URL> (267)
http://www.selleckchem.com/products/atovaquone-atavaquone.html

$$$$
etravirine (TMC125).cdx
csChFnd80/01212114072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7494    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    6.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    9.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    6.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    5.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    4.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1213    3.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5389   11.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4374    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    9.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479    6.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3808    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  7  1  1  0  0  0  0
  4  2  2  0  0  0  0
  3  6  2  0  0  0  0
  4  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  1  0  0  0  0
 20  5  1  0  0  0  0
 19  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 18  9  2  0  0  0  0
 27  9  1  0  0  0  0
 17 10  1  0  0  0  0
 28 10  1  0  0  0  0
 11 14  3  0  0  0  0
 12 15  3  0  0  0  0
 22 13  1  0  0  0  0
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 15 21  1  0  0  0  0
 16 17  2  0  0  0  0
 18 16  1  0  0  0  0
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 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (268)
1111

>  <Formula> (268)
C20H15BrN6O

>  <MolWeight> (268)
435.2767

>  <Cat> (268)
S3080

>  <Name> (268)
Etravirine (TMC125)

>  <Synonyms> (268)
N/A

>  <Target> (268)
Reverse Transcriptase

>  <Form> (268)
Free Base

>  <CAS> (268)
269055-15-4

>  <URL> (268)
http://www.selleckchem.com/products/etravirine-tmc125.html

$$$$
Camostat mesilate.cdx
csChFnd80/01212114072D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3770    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
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  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (269)
1114

>  <Formula> (269)
C21H26N4O8S

>  <MolWeight> (269)
494.51814

>  <Cat> (269)
S2874

>  <Name> (269)
Camostat Mesilate (FOY-305)

>  <Synonyms> (269)
N/A

>  <Target> (269)
HCV Protease

>  <Form> (269)
Mesilate

>  <CAS> (269)
59721-29-8

>  <URL> (269)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
Guanosine.cdx
csChFnd80/01212114072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6199    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8898    2.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3397    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4692    2.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (270)
1118

>  <Formula> (270)
C10H13N5O5

>  <MolWeight> (270)
283.24072

>  <Cat> (270)
S2439

>  <Name> (270)
Guanosine

>  <Synonyms> (270)
N/A

>  <Target> (270)
Others

>  <Form> (270)
Free base

>  <CAS> (270)
118-00-3

>  <URL> (270)
http://www.selleckchem.com/products/guanosine.html

$$$$
Betulinic acid.cdx
csChFnd80/01212114072D

 37 41  0  0  0  0  0  0  0  0999 V2000
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   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (271)
1123

>  <Formula> (271)
C30H48O3

>  <MolWeight> (271)
456.70032

>  <Cat> (271)
S3603

>  <Name> (271)
Betulinic acid

>  <Target> (271)
N/A

>  <Form> (271)
Free Base

>  <CAS> (271)
472-15-1

>  <URL> (271)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Pirfenidone.cdx
csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.1980    2.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3036    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0145    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9943    4.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
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  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (272)
1126

>  <Formula> (272)
C12H11NO

>  <MolWeight> (272)
185.22184

>  <Cat> (272)
S2907

>  <Name> (272)
Pirfenidone

>  <Synonyms> (272)
N/A

>  <Target> (272)
TGF-beta/Smad

>  <Form> (272)
Free Base

>  <CAS> (272)
53179-13-8

>  <URL> (272)
http://www.selleckchem.com/products/pirfenidone.html

$$$$
Tyrphostin AG 17.cdx
csChFnd80/01212114072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9017    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
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  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  7 10  1  0  0  0  0
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 10 11  2  0  0  0  0
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 13 15  3  0  0  0  0
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M  END
>  <Mol_ID> (273)
1133

>  <Formula> (273)
C18H22N2O

>  <MolWeight> (273)
282.38008

>  <Cat> (273)
S2895

>  <Name> (273)
Tyrphostin 9 (SF 6847)

>  <Synonyms> (273)
Tyrphostin AG 17, Malonaben, NSC 242557, RG-50872

>  <Target> (273)
EGFR

>  <Form> (273)
Free Base

>  <CAS> (273)
10537-47-0

>  <URL> (273)
http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

$$$$
Dapivirine.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11  2  1  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  5  4  1  0  0  0  0
 14  4  2  0  0  0  0
 12  6  2  0  0  0  0
 24  6  1  0  0  0  0
 13  7  1  0  0  0  0
 23  7  1  0  0  0  0
  8 10  3  0  0  0  0
 18  9  2  0  0  0  0
 10 16  1  0  0  0  0
 17 11  1  0  0  0  0
 12 15  1  0  0  0  0
 15 13  2  0  0  0  0
 18 14  1  0  0  0  0
 25 15  1  0  0  0  0
 16 20  1  0  0  0  0
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 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (274)
1156

>  <Formula> (274)
C20H19N5

>  <MolWeight> (274)
329.39836

>  <Cat> (274)
S2914

>  <Name> (274)
Dapivirine (TMC120)

>  <Synonyms> (274)
N/A

>  <Target> (274)
Reverse Transcriptase

>  <Form> (274)
Free Base

>  <CAS> (274)
244767-67-7

>  <URL> (274)
http://www.selleckchem.com/products/dapivirine.html

$$$$
Salubrinal.cdx
csChFnd80/01212114072D

 30 32  0  0  0  0  0  0  0  0999 V2000
   14.5329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5329    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1080    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5329    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1162

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C21H17Cl3N4OS

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Salubrinal

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N/A

>  <Target> (275)
PERK

>  <Form> (275)
Free Base

>  <CAS> (275)
137975-06-5

>  <URL> (275)
http://www.selleckchem.com/products/salubrinal.html

$$$$
TDZD-8.cdx
csChFnd80/01212114072D

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1167

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C10H10N2O2S

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TDZD-8

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N/A

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GSK-3

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Free Base

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327036-89-5 

>  <URL> (276)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
PROFENAL (suprofen).cdx
csChFnd80/01212114072D

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>  <Mol_ID> (277)
1174

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C14H12O3S

>  <MolWeight> (277)
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S1761

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Suprofen (Profenal)

>  <Synonyms> (277)
Profenal, Topalgic, Suprol

>  <Target> (277)
COX

>  <Form> (277)
Free Base

>  <CAS> (277)
40828-46-4

>  <URL> (277)
http://www.selleckchem.com/products/Suprofen(Profenal).html

$$$$
Oxfendazole.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (278)
1176

>  <Formula> (278)
C15H13N3O3S

>  <MolWeight> (278)
315.34702

>  <Cat> (278)
S1830

>  <Name> (278)
Oxfendazole

>  <Synonyms> (278)
N/A

>  <Target> (278)
Antifection

>  <Form> (278)
Free Base

>  <CAS> (278)
53716-50-0

>  <URL> (278)
http://www.selleckchem.com/products/oxfendazole.html

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (279)
1178

>  <Formula> (279)
C43H75NO16

>  <MolWeight> (279)
862.0527

>  <Cat> (279)
S4060

>  <Name> (279)
Erythromycin Ethylsuccinate

>  <Synonyms> (279)
N/A

>  <Target> (279)
Antifection

>  <Form> (279)
Free Base

>  <CAS> (279)
1264-62-6

>  <URL> (279)
http://www.selleckchem.com/products/erythromycin-ethylsuccinate.html

$$$$
Protionamide.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (280)
1183

>  <Formula> (280)
C9H12N2S

>  <MolWeight> (280)
180.26998

>  <Cat> (280)
S1881

>  <Name> (280)
Protionamide (Prothionamide)

>  <Synonyms> (280)
N/A

>  <Target> (280)
Antifection

>  <Form> (280)
Free Base

>  <CAS> (280)
14222-60-7

>  <URL> (280)
http://www.selleckchem.com/products/protionamide-prothionamide.html

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    2.2257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8652    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (281)
1184

>  <Formula> (281)
C9H10N4O2S2

>  <MolWeight> (281)
270.3313

>  <Cat> (281)
S1957

>  <Name> (281)
Sulfamethizole (Proklar)

>  <Synonyms> (281)
Proklar

>  <Target> (281)
Antifection

>  <Form> (281)
Free Base

>  <CAS> (281)
144-82-1

>  <URL> (281)
http://www.selleckchem.com/products/Sulfamethizole(Proklar).html

$$$$
Sulbactam.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.9865    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.5409    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7533    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    4.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469    5.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  2  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (282)
1186

>  <Formula> (282)
C8H11NO5S

>  <MolWeight> (282)
233.24164

>  <Cat> (282)
S1958

>  <Name> (282)
Sulbactam

>  <Synonyms> (282)
N/A

>  <Target> (282)
Antifection

>  <Form> (282)
Free Base

>  <CAS> (282)
68373-14-8

>  <URL> (282)
http://www.selleckchem.com/products/sulbactam.html

$$$$
Rimantadine.cdx
csChFnd80/01212114072D

 13 15  0  0  0  0  0  0  0  0999 V2000
    0.9751    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3957    5.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (283)
1188

>  <Formula> (283)
C12H21N

>  <MolWeight> (283)
179.30184

>  <Cat> (283)
S1964

>  <Name> (283)
Rimantadine (Flumadine)

>  <Synonyms> (283)
N/A

>  <Target> (283)
Antifection

>  <Form> (283)
Free Base

>  <CAS> (283)
13392-28-4

>  <URL> (283)
http://www.selleckchem.com/products/rimantadine-flumadine.html

$$$$
Diclazuril.cdx
csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  3  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (284)
1190

>  <Formula> (284)
C17H9Cl3N4O2

>  <MolWeight> (284)
407.63796

>  <Cat> (284)
S2028

>  <Name> (284)
Diclazuril

>  <Synonyms> (284)
N/A

>  <Target> (284)
Antifection

>  <Form> (284)
Free Base

>  <CAS> (284)
101831-37-2

>  <URL> (284)
http://www.selleckchem.com/products/diclazuril.html

$$$$
Fenticonazole nitrate.cdx
csChFnd80/01212114072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.9270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    5.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.7246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3115    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5653    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4660    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1636    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1636    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  3  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
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 23 24  2  0  0  0  0
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 28  7  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (285)
1192

>  <Formula> (285)
C24H21Cl2N3O4S

>  <MolWeight> (285)
518.41224

>  <Cat> (285)
S2031

>  <Name> (285)
Fenticonazole nitrate

>  <Synonyms> (285)
N/A

>  <Target> (285)
Antifection

>  <Form> (285)
Nitrate

>  <CAS> (285)
73151-29-8

>  <URL> (285)
http://www.selleckchem.com/products/fenticonazole-nitrate.html

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/01212114072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6242    0.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (286)
1194

>  <Formula> (286)
C14H21Br2ClN2

>  <MolWeight> (286)
412.59094

>  <Cat> (286)
S2060

>  <Name> (286)
Bromhexine HCl

>  <Synonyms> (286)
N/A

>  <Target> (286)
Others

>  <Form> (286)
HCl

>  <CAS> (286)
611-75-6

>  <URL> (286)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

$$$$
Balofloxacin.cdx
csChFnd80/01212114072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3200    4.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  1  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 22  2  0  0  0  0
  8 23  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (287)
1197

>  <Formula> (287)
C20H24FN3O4

>  <MolWeight> (287)
389.4206632

>  <Cat> (287)
S2064

>  <Name> (287)
Balofloxacin

>  <Synonyms> (287)
N/A

>  <Target> (287)
Topoisomerase

>  <Form> (287)
Free Base

>  <CAS> (287)
127294-70-6

>  <URL> (287)
http://www.selleckchem.com/products/balofloxacin.html

$$$$
Mecarbinate.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    3.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    5.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (288)
1201

>  <Formula> (288)
C13H15NO3

>  <MolWeight> (288)
233.2631

>  <Cat> (288)
S2074

>  <Name> (288)
Mecarbinate

>  <Synonyms> (288)
N/A

>  <Target> (288)
Others

>  <Form> (288)
Free Base

>  <CAS> (288)
15574-49-9

>  <URL> (288)
http://www.selleckchem.com/products/mecarbinate.html

$$$$
Moexipril hydrochloride.cdx
csChFnd80/01212114072D

 37 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 14  5  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (289)
1205

>  <Formula> (289)
C27H35ClN2O7

>  <MolWeight> (289)
535.029

>  <Cat> (289)
S2079

>  <Name> (289)
Moexipril HCl

>  <Synonyms> (289)
N/A

>  <Target> (289)
RAAS

>  <Form> (289)
Hydrochloride

>  <CAS> (289)
82586-52-5

>  <URL> (289)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

$$$$
LORELCO (probucol).cdx
csChFnd80/01212114072D

 35 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (290)
1219

>  <Formula> (290)
C31H48O2S2

>  <MolWeight> (290)
516.84162

>  <Cat> (290)
S2119

>  <Name> (290)
Probucol

>  <Synonyms> (290)
N/A

>  <Target> (290)
Others

>  <Form> (290)
Free Base

>  <CAS> (290)
23288-49-5

>  <URL> (290)
http://www.selleckchem.com/products/probucol.html

$$$$
Arbidol hydrochloride.cdx
csChFnd80/01212114072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2826    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    1.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0826    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (291)
1220

>  <Formula> (291)
C22H26BrClN2O3S

>  <MolWeight> (291)
513.87544

>  <Cat> (291)
S2120

>  <Name> (291)
Arbidol HCl

>  <Synonyms> (291)
N/A

>  <Target> (291)
Antifection

>  <Form> (291)
Hydrochloride

>  <CAS> (291)
131707-23-8

>  <URL> (291)
http://www.selleckchem.com/products/Arbidol-hcl.html

$$$$
Roxithromycin.cdx
csChFnd80/01212114072D

 58 60  0  0  0  0  0  0  0  0999 V2000
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 40 47  1  6  0  0  0
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M  END
>  <Mol_ID> (292)
1225

>  <Formula> (292)
C41H76N2O15

>  <MolWeight> (292)
837.04654

>  <Cat> (292)
S2506

>  <Name> (292)
Roxithromycin (Roxl-150)

>  <Synonyms> (292)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (292)
Antifection

>  <Form> (292)
Free Base

>  <CAS> (292)
80214-83-1

>  <URL> (292)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

$$$$
Sulbactam sodium.cdx
csChFnd80/01212114072D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (293)
1227

>  <Formula> (293)
C8H10NNaO5S

>  <MolWeight> (293)
255.22347

>  <Cat> (293)
S2551

>  <Name> (293)
Sulbactam sodium (Unasyn)

>  <Synonyms> (293)
N/A

>  <Target> (293)
Antifection

>  <Form> (293)
Sodium  salt

>  <CAS> (293)
69388-84-7

>  <URL> (293)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

$$$$
Clevudine.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  6  1  1  0  0  0  0
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  2  8  2  0  0  0  0
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 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (294)
1231

>  <Formula> (294)
C10H13FN2O5

>  <MolWeight> (294)
260.2190232

>  <Cat> (294)
S3001

>  <Name> (294)
Clevudine (Levovir)

>  <Synonyms> (294)
N/A

>  <Target> (294)
Others

>  <Form> (294)
Free Base

>  <CAS> (294)
163252-36-6

>  <URL> (294)
http://www.selleckchem.com/products/clevudine-levovir.html

$$$$
amoxicillin.cdx
csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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   10.0744    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4412    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 13  1  1  0  0  0
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  2 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (295)
1234

>  <Formula> (295)
C16H19N3O5S

>  <MolWeight> (295)
365.40416

>  <Cat> (295)
S3015

>  <Name> (295)
Amoxicillin (Amoxycillin)

>  <Synonyms> (295)
N/A

>  <Target> (295)
Antifection

>  <Form> (295)
Free Base

>  <CAS> (295)
26787-78-0

>  <URL> (295)
http://www.selleckchem.com/products/amoxicillin-amoxycillin.html

$$$$
aspirin.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (296)
1235

>  <Formula> (296)
C9H8O4

>  <MolWeight> (296)
180.15742

>  <Cat> (296)
S3017

>  <Name> (296)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (296)
N/A

>  <Target> (296)
COX

>  <Form> (296)
Free Base

>  <CAS> (296)
50-78-2

>  <URL> (296)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/01212114072D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 30 25  1  0  0  0  0
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 35 31  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (297)
1237

>  <Formula> (297)
C25H35N3O6S

>  <MolWeight> (297)
505.6269

>  <Cat> (297)
S1639

>  <Name> (297)
Amprenavir (Agenerase)

>  <Synonyms> (297)
Agenerase

>  <Target> (297)
HIV Protease

>  <Form> (297)
Free Base

>  <CAS> (297)
161814-49-9

>  <URL> (297)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/01212114072D

 46 48  0  0  0  0  0  0  0  0999 V2000
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   20.1804    3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3928    4.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6052    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  1  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
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 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (298)
1238

>  <Formula> (298)
C29H43N3O8S

>  <MolWeight> (298)
593.73202

>  <Cat> (298)
S1620

>  <Name> (298)
Darunavir Ethanolate (Prezista)

>  <Synonyms> (298)
Prezista, TMC114

>  <Target> (298)
HIV Protease

>  <Form> (298)
Ethanolate

>  <CAS> (298)
635728-49-3

>  <URL> (298)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/01212114072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (299)
1239

>  <Formula> (299)
C16H27ClN2O3

>  <MolWeight> (299)
330.85018

>  <Cat> (299)
S1828

>  <Name> (299)
Proparacaine HCl

>  <Synonyms> (299)
N/A

>  <Target> (299)
Sodium Channel

>  <Form> (299)
Hydrochloride

>  <CAS> (299)
1452000

>  <URL> (299)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/01212114072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (300)
1240

>  <Formula> (300)
C18H14N4O5S

>  <MolWeight> (300)
398.39256

>  <Cat> (300)
S1576

>  <Name> (300)
Sulfasalazine (Azulfidine)

>  <Synonyms> (300)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (300)
COX,NF-¦ÊB

>  <Form> (300)
Free Base

>  <CAS> (300)
599-79-1

>  <URL> (300)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
GNF-2.cdx
csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (301)
1244

>  <Formula> (301)
C18H13F3N4O2

>  <MolWeight> (301)
374.3166296

>  <Cat> (301)
S2899

>  <Name> (301)
GNF-2

>  <Synonyms> (301)
N/A

>  <Target> (301)
Bcr-Abl

>  <Form> (301)
Free Base

>  <CAS> (301)
778270-11-4

>  <URL> (301)
http://www.selleckchem.com/products/gnf-2.html

$$$$
N6-methyladenosine.cdx
csChFnd80/01212114072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
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  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (302)
1246

>  <Formula> (302)
C11H15N5O4

>  <MolWeight> (302)
281.2679

>  <Cat> (302)
S3190

>  <Name> (302)
N6-methyladenosine (m6A)

>  <Synonyms> (302)
NSC-29409

>  <Target> (302)
Others

>  <Form> (302)
Free Base

>  <CAS> (302)
1867-73-8

>  <URL> (302)
http://www.selleckchem.com/products/n6-methyladenosine.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/01212114072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (303)
1251

>  <Formula> (303)
C19H22F2N4O3

>  <MolWeight> (303)
392.3997864

>  <Cat> (303)
S1884

>  <Name> (303)
Sparfloxacin

>  <Synonyms> (303)
N/A

>  <Target> (303)
Antifection

>  <Form> (303)
Free Base

>  <CAS> (303)
110871-86-8

>  <URL> (303)
http://www.selleckchem.com/products/sparfloxacin.html

$$$$
Tolnaftate.cdx
csChFnd80/01212114072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (304)
1252

>  <Formula> (304)
C19H17NOS

>  <MolWeight> (304)
307.40938

>  <Cat> (304)
S2058

>  <Name> (304)
Tolnaftate

>  <Synonyms> (304)
N/A

>  <Target> (304)
Antifection

>  <Form> (304)
Free Base

>  <CAS> (304)
2398-96-1

>  <URL> (304)
http://www.selleckchem.com/products/tolnaftate.html

$$$$
Arecoline hydrobromide.cdx
csChFnd80/01212114072D

 12 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (305)
1254

>  <Formula> (305)
C8H14BrNO2

>  <MolWeight> (305)
236.10626

>  <Cat> (305)
S2614

>  <Name> (305)
Arecoline HBr

>  <Synonyms> (305)
N/A

>  <Target> (305)
AChR

>  <Form> (305)
HBr

>  <CAS> (305)
300-08-3 

>  <URL> (305)
http://www.selleckchem.com/products/arecoline.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/01212114072D

 54 58  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (306)
1257

>  <Formula> (306)
C40H53N7O5S2

>  <MolWeight> (306)
776.02272

>  <Cat> (306)
S2900

>  <Name> (306)
Cobicistat (GS-9350)

>  <Synonyms> (306)
N/A

>  <Target> (306)
P450 (e.g. CYP17)

>  <Form> (306)
Free Base

>  <CAS> (306)
1004316-88-4

>  <URL> (306)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
BENEMID (probenecid).cdx
csChFnd80/01212114072D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (307)
1273

>  <Formula> (307)
C13H19NO4S

>  <MolWeight> (307)
285.35926

>  <Cat> (307)
S4022

>  <Name> (307)
Probenecid (Benemid) 

>  <Synonyms> (307)
Probalan

>  <Target> (307)
TRPV

>  <Form> (307)
Free Base

>  <CAS> (307)
57-66-9

>  <URL> (307)
http://www.selleckchem.com/products/probenecid-benemid.html

$$$$
procaine hydrochloride.cdx
csChFnd80/01212114072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (308)
1274

>  <Formula> (308)
C13H21ClN2O2

>  <MolWeight> (308)
272.77104

>  <Cat> (308)
S4023

>  <Name> (308)
Procaine (Novocaine) HCl

>  <Synonyms> (308)
N/A

>  <Target> (308)
Sodium Channel

>  <Form> (308)
HCl

>  <CAS> (308)
18756

>  <URL> (308)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

$$$$
sennoside A.cdx
csChFnd80/01212114072D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8581   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    6.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9217    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9217    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    9.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   15.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3416    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   10.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1267   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   16.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6437    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3416   15.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1267   17.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2144    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    6.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416   16.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5559   14.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   18.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   13.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
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 13 23  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
 16 26  1  0  0  0  0
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 17 28  1  0  0  0  0
 17 26  2  0  0  0  0
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 23 36  2  0  0  0  0
 24 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 35  1  6  0  0  0
 39 43  1  0  0  0  0
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 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
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 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
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 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
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 51 56  1  0  0  0  0
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 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (309)
1275

>  <Formula> (309)
C42H38O20

>  <MolWeight> (309)
862.73912

>  <Cat> (309)
S4033

>  <Name> (309)
Sennoside A

>  <Synonyms> (309)
N/A

>  <Target> (309)
Others

>  <Form> (309)
Free Base

>  <CAS> (309)
81-27-6

>  <URL> (309)
http://www.selleckchem.com/products/sennoside-a.html

$$$$
retapamulin.cdx
csChFnd80/01212114072D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2536    6.6719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4863    7.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7161    8.0298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0178    9.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    7.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9943    5.3742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6649    5.4016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    9.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064   10.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669    5.6243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2697    4.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6423    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3561    5.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397    4.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1927    2.8223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4497    2.2060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.9378    5.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.1580    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 15  1  6  0  0  0
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M  END
>  <Mol_ID> (310)
1288

>  <Formula> (310)
C30H47NO4S

>  <MolWeight> (310)
517.76348

>  <Cat> (310)
S4056

>  <Name> (310)
Retapamulin

>  <Synonyms> (310)
N/A

>  <Target> (310)
Antifection

>  <Form> (310)
Free Base

>  <CAS> (310)
224452-66-8

>  <URL> (310)
http://www.selleckchem.com/products/retapamulin.html

$$$$
ronidazole.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4119    6.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5786    5.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    6.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    7.3245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    1.4226    8.7170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2854    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (311)
1289

>  <Formula> (311)
C6H8N4O4

>  <MolWeight> (311)
200.15212

>  <Cat> (311)
S4062

>  <Name> (311)
Ronidazole

>  <Synonyms> (311)
N/A

>  <Target> (311)
Antifection

>  <Form> (311)
Free Base

>  <CAS> (311)
7681-76-7

>  <URL> (311)
http://www.selleckchem.com/products/ronidazole.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/01212114072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2901    6.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    5.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    7.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (312)
1292

>  <Formula> (312)
C21H23N2NaO6S

>  <MolWeight> (312)
454.47189

>  <Cat> (312)
S4042

>  <Name> (312)
Nafcillin Sodium

>  <Synonyms> (312)
N/A

>  <Target> (312)
Antifection

>  <Form> (312)
sodium Salt

>  <CAS> (312)
7177-50-6

>  <URL> (312)
http://www.selleckchem.com/products/nafcillin-sodium.html

$$$$
olsalazine sodium.cdx
csChFnd80/01212114072D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (313)
1294

>  <Formula> (313)
C14H8N2Na2O6

>  <MolWeight> (313)
346.20266

>  <Cat> (313)
S4041

>  <Name> (313)
Olsalazine Sodium

>  <Synonyms> (313)
N/A

>  <Target> (313)
Antifection

>  <Form> (313)
Disodium Salt

>  <CAS> (313)
6054-98-4

>  <URL> (313)
http://www.selleckchem.com/products/olsalazine-sodium.html

$$$$
Toltrazuril.cdx
csChFnd80/01212114072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  9  2  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  5 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (314)
1296

>  <Formula> (314)
C18H14F3N3O4S

>  <MolWeight> (314)
425.3816696

>  <Cat> (314)
S4044

>  <Name> (314)
Toltrazuril

>  <Synonyms> (314)
N/A

>  <Target> (314)
Antifection

>  <Form> (314)
Free Base

>  <CAS> (314)
69004-03-1

>  <URL> (314)
http://www.selleckchem.com/products/toltrazuril.html

$$$$
Dicloxacillin sodium.cdx
csChFnd80/01212114072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    7.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    5.1287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    4.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5465    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    3.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    3.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0578    4.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3555    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    5.1404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509    4.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    5.0816    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  1  0  0  0
 19 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 28  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (315)
1303

>  <Formula> (315)
C19H18Cl2N3NaO6S

>  <MolWeight> (315)
510.32349

>  <Cat> (315)
S4111

>  <Name> (315)
Dicloxacillin Sodium

>  <Synonyms> (315)
Diclocil

>  <Target> (315)
Antifection

>  <Form> (315)
Sodium Salt

>  <CAS> (315)
13412-64-1

>  <URL> (315)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

$$$$
Aminosalicylate sodium.cdx
csChFnd80/01212114072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (316)
1305

>  <Formula> (316)
C7H6NNaO3

>  <MolWeight> (316)
175.11721

>  <Cat> (316)
S4073

>  <Name> (316)
Sodium 4-Aminosalicylate

>  <Synonyms> (316)
N/A

>  <Target> (316)
NF-¦ÊB

>  <Form> (316)
Sodium Salt

>  <CAS> (316)
133-10-8

>  <URL> (316)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

$$$$
Griseofulvin.cdx
csChFnd80/01212114072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (317)
1311

>  <Formula> (317)
C17H17ClO6

>  <MolWeight> (317)
352.76628

>  <Cat> (317)
S4071

>  <Name> (317)
Griseofulvin

>  <Synonyms> (317)
N/A

>  <Target> (317)
Microtubule Associated

>  <Form> (317)
Free Base

>  <CAS> (317)
126-07-8

>  <URL> (317)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Pirarubicin.cdx
csChFnd80/01212114072D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
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 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (318)
1316

>  <Formula> (318)
C32H37NO12

>  <MolWeight> (318)
627.63568

>  <Cat> (318)
S1393

>  <Name> (318)
Pirarubicin

>  <Synonyms> (318)
N/A

>  <Target> (318)
Topoisomerase

>  <Form> (318)
Free Base

>  <CAS> (318)
72496-41-4

>  <URL> (318)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/01212114072D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5841    4.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3756    6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2430    4.6211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  5  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (319)
1317

>  <Formula> (319)
C14H25ClN6O5

>  <MolWeight> (319)
392.8385

>  <Cat> (319)
S4050

>  <Name> (319)
Valganciclovir Hydrochloride

>  <Synonyms> (319)
N/A

>  <Target> (319)
Antifection

>  <Form> (319)
Hydrochloride

>  <CAS> (319)
175865-59-5

>  <URL> (319)
http://www.selleckchem.com/products/valganciclovir-hcl.html

$$$$
tinidazole.cdx
csChFnd80/01212114072D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (320)
1320

>  <Formula> (320)
C8H13N3O4S

>  <MolWeight> (320)
247.27152

>  <Cat> (320)
S4068

>  <Name> (320)
Tinidazole

>  <Synonyms> (320)
N/A

>  <Target> (320)
Antifection

>  <Form> (320)
Free Base

>  <CAS> (320)
19387-91-8

>  <URL> (320)
http://www.selleckchem.com/products/tinidazole.html

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/01212114072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4330    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  2  0  0  0  0
M  END
>  <Mol_ID> (321)
1321

>  <Formula> (321)
C8H9N2NaO3S

>  <MolWeight> (321)
236.22343

>  <Cat> (321)
S4081

>  <Name> (321)
Sulfacetamide Sodium

>  <Synonyms> (321)
N/A

>  <Target> (321)
Autophagy

>  <Form> (321)
Sodium Salt

>  <CAS> (321)
127-56-0

>  <URL> (321)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/01212114072D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (322)
1324

>  <Formula> (322)
C10H26Cl2N2O2

>  <MolWeight> (322)
277.23164

>  <Cat> (322)
S4004

>  <Name> (322)
Ethambutol HCl

>  <Synonyms> (322)
N/A

>  <Target> (322)
Antifection

>  <Form> (322)
Dihydrochloride

>  <CAS> (322)
1070-11-7

>  <URL> (322)
http://www.selleckchem.com/products/ethambutol-hcl.html

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/01212114072D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (323)
1332

>  <Formula> (323)
C18H28FN3O8S

>  <MolWeight> (323)
465.4936232

>  <Cat> (323)
S4119

>  <Name> (323)
Pefloxacin Mesylate Dihydrate

>  <Synonyms> (323)
N/A

>  <Target> (323)
Topoisomerase

>  <Form> (323)
Mesylate

>  <CAS> (323)
149676-40-4

>  <URL> (323)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/01212114072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (324)
1334

>  <Formula> (324)
C18H16Cl3N3O3S

>  <MolWeight> (324)
460.76194

>  <Cat> (324)
S4120

>  <Name> (324)
Sulconazole Nitrate

>  <Synonyms> (324)
N/A

>  <Target> (324)
Antifection

>  <Form> (324)
Nitrate

>  <CAS> (324)
82382-23-8

>  <URL> (324)
https://www.selleckchem.com/products/sulconazole-nitrate.html

$$$$
Tilmicosin.cdx
csChFnd80/01212114072D

 61 64  0  0  0  0  0  0  0  0999 V2000
    7.6764    4.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1398    6.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7743    3.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154    5.1566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5375    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0341    7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    3.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4577    3.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5120    6.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    7.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    8.5476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2189    2.5432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4254    5.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0800    6.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4242    5.9655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.9021    3.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3998    8.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (325)
1335

>  <Formula> (325)
C46H80N2O13

>  <MolWeight> (325)
869.133

>  <Cat> (325)
S4122

>  <Name> (325)
Tilmicosin

>  <Synonyms> (325)
N/A

>  <Target> (325)
Antifection

>  <Form> (325)
Free Base

>  <CAS> (325)
108050-54-0

>  <URL> (325)
https://www.selleckchem.com/products/tilmicosin.html

$$$$
Ampicillin trihydrate.cdx
csChFnd80/01212114072D

 28 27  0  0  0  0  0  0  0  0999 V2000
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    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2326    3.5908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
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 11  9  1  1  0  0  0
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M  END
>  <Mol_ID> (326)
1339

>  <Formula> (326)
C16H25N3O7S

>  <MolWeight> (326)
403.4506

>  <Cat> (326)
S4148

>  <Name> (326)
Ampicillin Trihydrate

>  <Synonyms> (326)
N/A

>  <Target> (326)
Antifection

>  <Form> (326)
Free Base

>  <CAS> (326)
7177-48-2 

>  <URL> (326)
http://www.selleckchem.com/products/ampicillin-trihydrate.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/01212114072D

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 10  5  1  0  0  0  0
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 15  9  1  0  0  0  0
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 30 27  1  6  0  0  0
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 39 40  1  0  0  0  0
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M  END
>  <Mol_ID> (327)
1340

>  <Formula> (327)
C38H76N2O14

>  <MolWeight> (327)
785.01504

>  <Cat> (327)
S4147

>  <Name> (327)
Azithromycin Dihydrate

>  <Synonyms> (327)
N/A

>  <Target> (327)
Antifection

>  <Form> (327)
Free Base

>  <CAS> (327)
117772-70-0

>  <URL> (327)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Dinitolmide.cdx
csChFnd80/01212114072D

 16 16  0  0  0  0  0  0  0  0999 V2000
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  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (328)
1342

>  <Formula> (328)
C8H7N3O5

>  <MolWeight> (328)
225.15828

>  <Cat> (328)
S4141

>  <Name> (328)
Dinitolmide (Zoalene)

>  <Synonyms> (328)
N/A

>  <Target> (328)
Antifection

>  <Form> (328)
Free Base

>  <CAS> (328)
148-01-6

>  <URL> (328)
http://www.selleckchem.com/products/dinitolmide-zoalene.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/01212114072D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    9.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.2864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (329)
1345

>  <Formula> (329)
C19H24ClN3O

>  <MolWeight> (329)
345.86636

>  <Cat> (329)
S4165

>  <Name> (329)
Benzydamine Hydrochloride

>  <Synonyms> (329)
N/A

>  <Target> (329)
Immunology & Inflammation related

>  <Form> (329)
Hydrochloride

>  <CAS> (329)
132-69-4

>  <URL> (329)
http://www.selleckchem.com/products/benzydamine-hcl.html

$$$$
Betamipron.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4333    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    4.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (330)
1346

>  <Formula> (330)
C10H11NO3

>  <MolWeight> (330)
193.19924

>  <Cat> (330)
S4191

>  <Name> (330)
Betamipron

>  <Synonyms> (330)
N/A

>  <Target> (330)
Antifection

>  <Form> (330)
Free Base

>  <CAS> (330)
3440-28-6

>  <URL> (330)
http://www.selleckchem.com/products/betamipron.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/01212114072D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (331)
1348

>  <Formula> (331)
C21H38ClN

>  <MolWeight> (331)
339.98612

>  <Cat> (331)
S4172

>  <Name> (331)
Cetylpyridinium Chloride

>  <Synonyms> (331)
N/A

>  <Target> (331)
Antifection

>  <Form> (331)
Chloride

>  <CAS> (331)
123-03-5

>  <URL> (331)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorquinaldol.cdx
csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (332)
1350

>  <Formula> (332)
C10H7Cl2NO

>  <MolWeight> (332)
228.07468

>  <Cat> (332)
S4192

>  <Name> (332)
Chlorquinaldol

>  <Synonyms> (332)
N/A

>  <Target> (332)
Antifection

>  <Form> (332)
Free Base

>  <CAS> (332)
72-80-0

>  <URL> (332)
http://www.selleckchem.com/products/chlorquinaldol.html

$$$$
Cinchophen.cdx
csChFnd80/01212114072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (333)
1353

>  <Formula> (333)
C16H11NO2

>  <MolWeight> (333)
249.26404

>  <Cat> (333)
S4190

>  <Name> (333)
Cinchophen

>  <Synonyms> (333)
N/A

>  <Target> (333)
Others

>  <Form> (333)
Free Base

>  <CAS> (333)
132-60-5

>  <URL> (333)
http://www.selleckchem.com/products/cinchophen.html

$$$$
Climbazole.cdx
csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.3106    3.6339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7099    3.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    4.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (334)
1354

>  <Formula> (334)
C15H17ClN2O2

>  <MolWeight> (334)
292.76068

>  <Cat> (334)
S4178

>  <Name> (334)
Climbazole

>  <Synonyms> (334)
N/A

>  <Target> (334)
Antifection

>  <Form> (334)
Free Base

>  <CAS> (334)
38083-17-9

>  <URL> (334)
http://www.selleckchem.com/products/climbazole.html

$$$$
Clofazimine.cdx
csChFnd80/01212114072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (335)
1355

>  <Formula> (335)
C27H22Cl2N4

>  <MolWeight> (335)
473.39638

>  <Cat> (335)
S4107

>  <Name> (335)
Clofazimine

>  <Synonyms> (335)
N/A

>  <Target> (335)
Phospholipase (e.g. PLA)

>  <Form> (335)
Free Base

>  <CAS> (335)
2030-63-9

>  <URL> (335)
http://www.selleckchem.com/products/clofazimine.html

$$$$
Closantel.cdx
csChFnd80/01212114072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.7040    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    6.3073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7040    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    9.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    3.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    5.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  3  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (336)
1357

>  <Formula> (336)
C22H14Cl2I2N2O2

>  <MolWeight> (336)
663.0737

>  <Cat> (336)
S4106

>  <Name> (336)
Closantel

>  <Synonyms> (336)
N/A

>  <Target> (336)
Antifection

>  <Form> (336)
Free Base

>  <CAS> (336)
57808-65-8

>  <URL> (336)
http://www.selleckchem.com/products/closantel.html

$$$$
Closantel sodium.cdx
csChFnd80/01212114072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    9.7040    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    6.3073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7040    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    9.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    3.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7716    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    5.6074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.4067    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.4639    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  3  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (337)
1358

>  <Formula> (337)
C22H13Cl2I2N2NaO2

>  <MolWeight> (337)
685.05553

>  <Cat> (337)
S4105

>  <Name> (337)
Closantel Sodium

>  <Synonyms> (337)
N/A

>  <Target> (337)
Antifection

>  <Form> (337)
Sodium Salt

>  <CAS> (337)
61438-64-0

>  <URL> (337)
http://www.selleckchem.com/products/closantel-sodium.html

$$$$
Coumarin.cdx
csChFnd80/01212114072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (338)
1359

>  <Formula> (338)
C9H6O2

>  <MolWeight> (338)
146.14274

>  <Cat> (338)
S4170

>  <Name> (338)
Coumarin

>  <Synonyms> (338)
N/A

>  <Target> (338)
PARP

>  <Form> (338)
Free Base

>  <CAS> (338)
91-64-5

>  <URL> (338)
http://www.selleckchem.com/products/coumarin.html

$$$$
Cyromazine.cdx
csChFnd80/01212114072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (339)
1361

>  <Formula> (339)
C6H10N6

>  <MolWeight> (339)
166.1838

>  <Cat> (339)
S4167

>  <Name> (339)
Cyromazine

>  <Synonyms> (339)
N/A

>  <Target> (339)
Antifection

>  <Form> (339)
Free base

>  <CAS> (339)
66215-27-8

>  <URL> (339)
http://www.selleckchem.com/products/cyromazine.html

$$$$
Mezlocillin sodium.cdx
csChFnd80/01212114072D

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.5580    8.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    6.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8173    8.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    9.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    6.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    9.0725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    5.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505    4.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    5.7786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125    7.7935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   10.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    4.5697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4499    4.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    3.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    2.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586    0.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0581    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5505    3.3618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.9934    4.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (340)
1367

>  <Formula> (340)
C21H24N5NaO8S2

>  <MolWeight> (340)
561.56373

>  <Cat> (340)
S4179

>  <Name> (340)
Mezlocillin Sodium

>  <Synonyms> (340)
N/A

>  <Target> (340)
Antifection

>  <Form> (340)
Sodium Salt

>  <CAS> (340)
42057-22-7

>  <URL> (340)
http://www.selleckchem.com/products/mezlocillin-sodium.html

$$$$
nifuroxazide.cdx
csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
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   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
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M  END
>  <Mol_ID> (341)
1368

>  <Formula> (341)
C12H9N3O5

>  <MolWeight> (341)
275.21696

>  <Cat> (341)
S4182

>  <Name> (341)
Nifuroxazide

>  <Synonyms> (341)
N/A

>  <Target> (341)
STAT

>  <Form> (341)
Free Base

>  <CAS> (341)
965-52-6

>  <URL> (341)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
Penciclovir.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    2.4278    7.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    5.3074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7942    6.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    7.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    9.2526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    3.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    3.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5380    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  2  0  0  0  0
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 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (342)
1369

>  <Formula> (342)
C10H15N5O3

>  <MolWeight> (342)
253.2578

>  <Cat> (342)
S4184

>  <Name> (342)
Penciclovir

>  <Synonyms> (342)
N/A

>  <Target> (342)
Antifection

>  <Form> (342)
Free Base

>  <CAS> (342)
39809-25-1

>  <URL> (342)
http://www.selleckchem.com/products/penciclovir.html

$$$$
Salicylanilide.cdx
csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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  9 10  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (343)
1371

>  <Formula> (343)
C13H11NO2

>  <MolWeight> (343)
213.23194

>  <Cat> (343)
S4187

>  <Name> (343)
Salicylanilide

>  <Synonyms> (343)
N/A

>  <Target> (343)
Reverse Transcriptase

>  <Form> (343)
Free Base

>  <CAS> (343)
87-17-2

>  <URL> (343)
http://www.selleckchem.com/products/salicylanilide.html

$$$$
Sulfaguanidine.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (344)
1373

>  <Formula> (344)
C7H10N4O2S

>  <MolWeight> (344)
214.2449

>  <Cat> (344)
S4175

>  <Name> (344)
Sulfaguanidine

>  <Synonyms> (344)
N/A

>  <Target> (344)
Antifection

>  <Form> (344)
Free Base

>  <CAS> (344)
57-67-0

>  <URL> (344)
http://www.selleckchem.com/products/sulfaguanidine.html

$$$$
triclabendazole.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8059    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 16  1  0  0  0  0
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 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (345)
1375

>  <Formula> (345)
C14H9Cl3N2OS

>  <MolWeight> (345)
359.65806

>  <Cat> (345)
S4114

>  <Name> (345)
Triclabendazole

>  <Synonyms> (345)
N/A

>  <Target> (345)
Microtubule Associated

>  <Form> (345)
Free Base

>  <CAS> (345)
68786-66-3

>  <URL> (345)
http://www.selleckchem.com/products/triclabendazole.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/01212114072D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1182    6.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
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 26 28  2  0  0  0  0
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M  END
>  <Mol_ID> (346)
1378

>  <Formula> (346)
C15H27N3O9P2

>  <MolWeight> (346)
455.337102

>  <Cat> (346)
S4237

>  <Name> (346)
Primaquine Diphosphate

>  <Synonyms> (346)
N/A

>  <Target> (346)
Antifection

>  <Form> (346)
Diphosphate

>  <CAS> (346)
63-45-6

>  <URL> (346)
http://www.selleckchem.com/products/primaquine-diphosphate.html

$$$$
Aminothiazole.cdx
csChFnd80/01212114072D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (347)
1380

>  <Formula> (347)
C3H4N2S

>  <MolWeight> (347)
100.14226

>  <Cat> (347)
S4198

>  <Name> (347)
Aminothiazole

>  <Synonyms> (347)
N/A

>  <Target> (347)
Antifection

>  <Form> (347)
Free Base

>  <CAS> (347)
96-50-4

>  <URL> (347)
http://www.selleckchem.com/products/aminothiazole.html

$$$$
Broxyquinoline.cdx
csChFnd80/01212114072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (348)
1384

>  <Formula> (348)
C9H5Br2NO

>  <MolWeight> (348)
302.9501

>  <Cat> (348)
S4195

>  <Name> (348)
Broxyquinoline

>  <Synonyms> (348)
N/A

>  <Target> (348)
Antifection

>  <Form> (348)
Free Base

>  <CAS> (348)
521-74-4

>  <URL> (348)
http://www.selleckchem.com/products/broxyquinoline.html

$$$$
Cepharanthine.cdx
csChFnd80/01212114072D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    9.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
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 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
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  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
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 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
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 34 35  2  0  0  0  0
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 38 33  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
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 43 44  2  0  0  0  0
 44 35  1  0  0  0  0
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 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (349)
1385

>  <Formula> (349)
C37H38N2O6

>  <MolWeight> (349)
606.70742

>  <Cat> (349)
S4238

>  <Name> (349)
Cepharanthine

>  <Synonyms> (349)
N/A

>  <Target> (349)
TNF-alpha

>  <Form> (349)
Free Base

>  <CAS> (349)
481-49-2

>  <URL> (349)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
dirithromycin.cdx
csChFnd80/01212114072D

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    9.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   10.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13  8  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  6  0  0  0
 17 35  1  1  0  0  0
 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 23 48  1  1  0  0  0
 23 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
 20 52  1  6  0  0  0
 25 28  1  6  0  0  0
 21 53  1  6  0  0  0
 40 54  1  6  0  0  0
 41 55  1  1  0  0  0
 42 56  1  1  0  0  0
 42 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 36  1  1  0  0  0
 27 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
>  <Mol_ID> (350)
1387

>  <Formula> (350)
C42H78N2O14

>  <MolWeight> (350)
835.07372

>  <Cat> (350)
S4213

>  <Name> (350)
Dirithromycin

>  <Synonyms> (350)
N/A

>  <Target> (350)
Antifection

>  <Form> (350)
Free Base

>  <CAS> (350)
62013-04-1

>  <URL> (350)
http://www.selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/01212114072D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    3.4537    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (351)
1388

>  <Formula> (351)
C22H40BrNO

>  <MolWeight> (351)
414.4631

>  <Cat> (351)
S4186

>  <Name> (351)
Domiphen Bromide

>  <Synonyms> (351)
N/A

>  <Target> (351)
Others

>  <Form> (351)
Free Base

>  <CAS> (351)
538-71-6

>  <URL> (351)
http://www.selleckchem.com/products/domiphen-bromide.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/01212114072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   15.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   13.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (352)
1390

>  <Formula> (352)
C18H23N3O5

>  <MolWeight> (352)
361.39232

>  <Cat> (352)
S4196

>  <Name> (352)
Ethacridine lactate monohydrate

>  <Synonyms> (352)
N/A

>  <Target> (352)
Antifection

>  <Form> (352)
Lactate

>  <CAS> (352)
6402-23-9

>  <URL> (352)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/01212114072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (353)
1391

>  <Formula> (353)
C12H14Cl2FNO4S

>  <MolWeight> (353)
358.2132632

>  <Cat> (353)
S4201

>  <Name> (353)
Florfenicol

>  <Synonyms> (353)
N/A

>  <Target> (353)
Antifection

>  <Form> (353)
Free Base

>  <CAS> (353)
73231-34-2

>  <URL> (353)
http://www.selleckchem.com/products/florfenicol.html

$$$$
Furaltadone HCl.cdx
csChFnd80/01212114072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.9579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5670    1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    3.2355    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4664    1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    4.0132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1973    4.1319    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (354)
1392

>  <Formula> (354)
C13H17ClN4O6

>  <MolWeight> (354)
360.75028

>  <Cat> (354)
S4203

>  <Name> (354)
Furaltadone HCl

>  <Synonyms> (354)
N/A

>  <Target> (354)
Antifection

>  <Form> (354)
Hydrochloride

>  <CAS> (354)
3759-92-0

>  <URL> (354)
http://www.selleckchem.com/products/furaltadone-hcl.html

$$$$
Valnemulin HCl.cdx
csChFnd80/01212114072D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    4.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    5.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    7.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.3334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    5.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7994    4.9935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3768    7.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1780    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    3.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    5.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    0.6624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  9 12  2  0  0  0  0
  3 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
  5 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
  2 39  1  1  0  0  0
 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (355)
1398

>  <Formula> (355)
C31H53ClN2O5S

>  <MolWeight> (355)
601.28092

>  <Cat> (355)
S4216

>  <Name> (355)
Valnemulin HCl

>  <Synonyms> (355)
N/A

>  <Target> (355)
Antifection

>  <Form> (355)
Hydrochloride

>  <CAS> (355)
133868-46-9

>  <URL> (355)
http://www.selleckchem.com/products/valnemulin-hcl.html

$$$$
cetrimonium bromide.cdx
csChFnd80/01212114072D

 21 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.6156    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3031    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2378    0.3529    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (356)
1400

>  <Formula> (356)
C19H42BrN

>  <MolWeight> (356)
364.44748

>  <Cat> (356)
S4242

>  <Name> (356)
Cetrimonium Bromide

>  <Synonyms> (356)
N/A

>  <Target> (356)
Antifection

>  <Form> (356)
Free Base

>  <CAS> (356)
57-09-0

>  <URL> (356)
http://www.selleckchem.com/products/cetrimonium-bromide.html

$$$$
Diminazene aceturate.cdx
csChFnd80/01212114072D

 37 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726    7.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    7.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850    5.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    6.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    7.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    8.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348    6.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6457    7.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582    7.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0706    7.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582    5.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2831    7.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4955    7.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4955    9.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7079    7.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (357)
1402

>  <Formula> (357)
C22H29N9O6

>  <MolWeight> (357)
515.52236

>  <Cat> (357)
S4104

>  <Name> (357)
Diminazene Aceturate

>  <Synonyms> (357)
N/A

>  <Target> (357)
Others

>  <Form> (357)
Aceturate

>  <CAS> (357)
908-54-3

>  <URL> (357)
http://www.selleckchem.com/products/diminazene-aceturate.html

$$$$
MDBN.cdx
csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (358)
1414

>  <Formula> (358)
C9H7NO4

>  <MolWeight> (358)
193.15618

>  <Cat> (358)
S4921

>  <Name> (358)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (358)
N/A

>  <Target> (358)
Tyrosinase,p97,Syk,Src

>  <Form> (358)
Free Base

>  <CAS> (358)
1485-00-3

>  <URL> (358)
http://www.selleckchem.com/products/mdbn.html

$$$$
Benzoic acid .cdx
csChFnd80/01212114072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (359)
1422

>  <Formula> (359)
C7H6O2

>  <MolWeight> (359)
122.12134

>  <Cat> (359)
S4161

>  <Name> (359)
Benzoic acid

>  <Synonyms> (359)
N/A

>  <Target> (359)
Others

>  <Form> (359)
Free Base

>  <CAS> (359)
65-85-0 

>  <URL> (359)
http://www.selleckchem.com/products/benzoic-acid.html

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/01212114072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911    7.0707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (360)
1423

>  <Formula> (360)
C16H17N2NaO4S

>  <MolWeight> (360)
356.37195

>  <Cat> (360)
S4160

>  <Name> (360)
Penicillin G Sodium

>  <Synonyms> (360)
N/A

>  <Target> (360)
Antifection

>  <Form> (360)
Sodium Salt

>  <CAS> (360)
69-57-8

>  <URL> (360)
http://www.selleckchem.com/products/benzylpenicillin-sodium.html

$$$$
S4971 Buparvaquone.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (361)
1426

>  <Formula> (361)
C21H26O3

>  <MolWeight> (361)
326.42934

>  <Cat> (361)
S4971

>  <Name> (361)
Buparvaquone

>  <Synonyms> (361)
Butalex

>  <Target> (361)
Anti-infection

>  <Form> (361)
free base

>  <CAS> (361)
88426-33-9

>  <URL> (361)
http://selleckchem.com/products/buparvaquone.html

$$$$
fidaxomicin.cdx
csChFnd80/01212114072D

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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (362)
1432

>  <Formula> (362)
C52H74Cl2O18

>  <MolWeight> (362)
1058.03916

>  <Cat> (362)
S4227

>  <Name> (362)
Fidaxomicin

>  <Synonyms> (362)
N/A

>  <Target> (362)
DNA/RNA Synthes

>  <Form> (362)
Free Base

>  <CAS> (362)
873857-62-6

>  <URL> (362)
http://www.selleckchem.com/products/fidaxomicin.html

$$$$
mevastatin.cdx
csChFnd80/01212114072D

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    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (363)
1436

>  <Formula> (363)
C23H34O5

>  <MolWeight> (363)
390.51306

>  <Cat> (363)
S4223

>  <Name> (363)
Mevastatin

>  <Synonyms> (363)
N/A

>  <Target> (363)
HMG-CoA Reductase

>  <Form> (363)
Free Base

>  <CAS> (363)
73573-88-3

>  <URL> (363)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Nithiamide.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    3.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.3967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    2.0113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1381    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (364)
1439

>  <Formula> (364)
C5H5N3O3S

>  <MolWeight> (364)
187.1765

>  <Cat> (364)
S4232

>  <Name> (364)
Nithiamide

>  <Synonyms> (364)
N/A

>  <Target> (364)
Antifection

>  <Form> (364)
Free Base

>  <CAS> (364)
140-40-9

>  <URL> (364)
http://www.selleckchem.com/products/nithiamide.html

$$$$
pheniramine maleate .cdx
csChFnd80/01212114072D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (365)
1442

>  <Formula> (365)
C20H24N2O4

>  <MolWeight> (365)
356.41556

>  <Cat> (365)
S4045

>  <Name> (365)
Pheniramine Maleate

>  <Synonyms> (365)
N/A

>  <Target> (365)
Histamine Receptor

>  <Form> (365)
Maleate

>  <CAS> (365)
132-20-7

>  <URL> (365)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Piperacillin Sodium.cdx
csChFnd80/01212114072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6817    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6817    3.2053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2498    4.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0624    5.0161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    2.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2498    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    5.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779    3.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8024    2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924    4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8937    0.5597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3081    0.6754    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6217    5.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8289    3.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    6.6922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3824    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    8.7727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    7.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    9.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168   10.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919    8.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1919   11.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   13.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  6  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 32 33  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (366)
1444

>  <Formula> (366)
C23H26N5NaO7S

>  <MolWeight> (366)
539.53661

>  <Cat> (366)
S4222

>  <Name> (366)
Piperacillin Sodium

>  <Synonyms> (366)
N/A

>  <Target> (366)
Antifection

>  <Form> (366)
Sodium Salt

>  <CAS> (366)
59703-84-3

>  <URL> (366)
http://www.selleckchem.com/products/piperacillin-sodium.html

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (367)
1451

>  <Formula> (367)
C11H12N4O3S

>  <MolWeight> (367)
280.30298

>  <Cat> (367)
S4250

>  <Name> (367)
Sulfamethoxypyridazine

>  <Synonyms> (367)
N/A

>  <Target> (367)
Antifection

>  <Form> (367)
Free Base

>  <CAS> (367)
80-35-3

>  <URL> (367)
http://www.selleckchem.com/products/sulfamethoxypyridazine.html

$$$$
Phenothiazine.cdx
csChFnd80/01212114072D

 14 16  0  0  0  0  0  0  0  0999 V2000
    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.7821    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
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 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (368)
1452

>  <Formula> (368)
C12H9NS

>  <MolWeight> (368)
199.27156

>  <Cat> (368)
S4251

>  <Name> (368)
Phenothiazine

>  <Synonyms> (368)
N/A

>  <Target> (368)
Dopamine Receptor

>  <Form> (368)
Free Base

>  <CAS> (368)
92-84-2

>  <URL> (368)
http://www.selleckchem.com/products/phenothiazine.html

$$$$
Mechlorethamine HCl.cdx
csChFnd80/01212114072D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    0.5795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (369)
1453

>  <Formula> (369)
C5H12Cl3N

>  <MolWeight> (369)
192.51448

>  <Cat> (369)
S4252

>  <Name> (369)
Mechlorethamine HCl

>  <Synonyms> (369)
N/A

>  <Target> (369)
DNA/RNA Synthesis

>  <Form> (369)
Hydrochloride

>  <CAS> (369)
55-86-7

>  <URL> (369)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

$$$$
Aloe-emodin.cdx
csChFnd80/01212114072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  2  0  0  0  0
 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (370)
1458

>  <Formula> (370)
C15H10O5

>  <MolWeight> (370)
270.2369

>  <Cat> (370)
S2259

>  <Name> (370)
Aloe-emodin

>  <Synonyms> (370)
N/A

>  <Target> (370)
Antifection

>  <Form> (370)
Free Base

>  <CAS> (370)
481-72-1

>  <URL> (370)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
Daidzin.cdx
csChFnd80/01212114072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7490    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 21 24  1  0  0  0  0
 10 25  2  0  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 16 28  1  1  0  0  0
 14 29  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (371)
1459

>  <Formula> (371)
C21H20O9

>  <MolWeight> (371)
416.3781

>  <Cat> (371)
S2289

>  <Name> (371)
Daidzin

>  <Synonyms> (371)
N/A

>  <Target> (371)
Others

>  <Form> (371)
Free Base

>  <CAS> (371)
552-66-9

>  <URL> (371)
http://www.selleckchem.com/products/Daidzin.html

$$$$
untitled.cdx
csChFnd80/01212114072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4421    3.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    3.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  1  0  0  0
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  8 10  1  0  0  0  0
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 12 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16  9  1  0  0  0  0
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 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (372)
1463

>  <Formula> (372)
C13H16N6O4

>  <MolWeight> (372)
320.30394

>  <Cat> (372)
S1117

>  <Name> (372)
Triciribine

>  <Synonyms> (372)
N/A

>  <Target> (372)
Akt

>  <Form> (372)
Free Base

>  <CAS> (372)
35943-35-2

>  <URL> (372)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/01212114072D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0459    0.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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 18 21  1  0  0  0  0
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M  END
>  <Mol_ID> (373)
1464

>  <Formula> (373)
C23H32Cl3N3O

>  <MolWeight> (373)
472.87868

>  <Cat> (373)
S4255

>  <Name> (373)
Quinacrine 2HCl

>  <Synonyms> (373)
N/A

>  <Target> (373)
Phospholipase (e.g. PLA)

>  <Form> (373)
Dihydrochloride

>  <CAS> (373)
25329

>  <URL> (373)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
oxethazaine.cdx
csChFnd80/01212114072D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.6732    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355    2.7470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (374)
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>  <Formula> (374)
C28H41N3O3

>  <MolWeight> (374)
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>  <Name> (374)
oxethazaine

>  <Synonyms> (374)
Oxethacaine

>  <Target> (374)
Others

>  <Form> (374)
Free Base

>  <CAS> (374)
126-27-2

>  <URL> (374)
http://www.selleckchem.com/products/oxethazaine.html

$$$$
Emtricitabine.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (375)
1469

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C8H10FN3O3S

>  <MolWeight> (375)
247.2467032

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S1704

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Emtricitabine

>  <Synonyms> (375)
Atripla

>  <Target> (375)
Reverse Transcriptase

>  <Form> (375)
Free Base

>  <CAS> (375)
143491-57-0

>  <URL> (375)
http://www.selleckchem.com/products/Emtricitabine.html

$$$$
Idoxuridine.cdx
csChFnd80/01212114072D

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1470

>  <Formula> (376)
C9H11IN2O5

>  <MolWeight> (376)
354.09851

>  <Cat> (376)
S1883

>  <Name> (376)
Idoxuridin

>  <Synonyms> (376)
N/A

>  <Target> (376)
Antifection

>  <Form> (376)
Free Base

>  <CAS> (376)
54-42-2

>  <URL> (376)
http://www.selleckchem.com/products/idoxuridine.html

$$$$
Rifabutin.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (377)
1475

>  <Formula> (377)
C46H62N4O11

>  <MolWeight> (377)
847.00468

>  <Cat> (377)
S1741

>  <Name> (377)
Rifabutin

>  <Synonyms> (377)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (377)
Antifection

>  <Form> (377)
Free Base

>  <CAS> (377)
72559-06-9

>  <URL> (377)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/01212114072D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (378)
1476

>  <Formula> (378)
C43H58N4O12

>  <MolWeight> (378)
822.94022

>  <Cat> (378)
S1764

>  <Name> (378)
Rifampin

>  <Synonyms> (378)
Rifampicin

>  <Target> (378)
DNA/RNA Synthesis

>  <Form> (378)
Free Base

>  <CAS> (378)
13292-46-1

>  <URL> (378)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/01212114072D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (379)
1477

>  <Formula> (379)
C47H64N4O12

>  <MolWeight> (379)
877.03066

>  <Cat> (379)
S1760

>  <Name> (379)
Rifapentine

>  <Synonyms> (379)
Cyclopentylrifampicin

>  <Target> (379)
DNA/RNA Synthesis

>  <Form> (379)
Free Base

>  <CAS> (379)
61379-65-5

>  <URL> (379)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

$$$$
Terbinafine.cdx
csChFnd80/01212114072D

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  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (380)
1480

>  <Formula> (380)
C21H25N

>  <MolWeight> (380)
291.4299

>  <Cat> (380)
S1725

>  <Name> (380)
Terbinafine

>  <Synonyms> (380)
Lamisil, Terbinex, Corbinal, Zabel

>  <Target> (380)
Antifection

>  <Form> (380)
Free Base

>  <CAS> (380)
91161-71-6

>  <URL> (380)
http://www.selleckchem.com/products/Terbinafine(Lamisil).html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/01212114072D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    7.0638    6.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (381)
1486

>  <Formula> (381)
C22H29FN3O9P

>  <MolWeight> (381)
529.4525242

>  <Cat> (381)
S2794

>  <Name> (381)
Sofosbuvir(PSI-7977)

>  <Synonyms> (381)
N/A

>  <Target> (381)
DNA/RNA Synthesis

>  <Form> (381)
Free Base

>  <CAS> (381)
1190307-88-0

>  <URL> (381)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Flufenamic acid.cdx
csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (382)
1489

>  <Formula> (382)
C14H10F3NO2

>  <MolWeight> (382)
281.2299096

>  <Cat> (382)
S4268

>  <Name> (382)
Flufenamic acid

>  <Synonyms> (382)
N/A

>  <Target> (382)
COX

>  <Form> (382)
Free Base

>  <CAS> (382)
530-78-9

>  <URL> (382)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Luliconazole.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6009    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (383)
1490

>  <Formula> (383)
C14H9Cl2N3S2

>  <MolWeight> (383)
354.27736

>  <Cat> (383)
S4258

>  <Name> (383)
Luliconazole

>  <Synonyms> (383)
N/A

>  <Target> (383)
Antifection

>  <Form> (383)
Free Base

>  <CAS> (383)
187164-19-8

>  <URL> (383)
http://www.selleckchem.com/products/luliconazole.html

$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/01212114072D

 51 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (384)
1494

>  <Formula> (384)
C36H53N7O6

>  <MolWeight> (384)
679.84932

>  <Cat> (384)
S1538

>  <Name> (384)
Telaprevir (VX-950)

>  <Synonyms> (384)
LY-570310, MP-424

>  <Target> (384)
HCV Protease

>  <Form> (384)
Free Base

>  <CAS> (384)
402957-28-2

>  <URL> (384)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

$$$$
Doxycycline hyclate.cdx
csChFnd80/01212114072D

 74 76  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (385)
1496

>  <Formula> (385)
C46H58Cl2N4O18

>  <MolWeight> (385)
1025.87472

>  <Cat> (385)
S4163

>  <Name> (385)
Doxycycline hyclate

>  <Synonyms> (385)
N/A

>  <Target> (385)
MMP

>  <Form> (385)
hyclate

>  <CAS> (385)
24390-14-5

>  <URL> (385)
http://www.selleckchem.com/products/doxycycline-hyclate.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/01212114072D

 68 75  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (386)
1502

>  <Formula> (386)
C46H58N4O14S

>  <MolWeight> (386)
923.03612

>  <Cat> (386)
S1241

>  <Name> (386)
Vincristine Sulfate

>  <Synonyms> (386)
Leurocristine

>  <Target> (386)
Microtubule Associ

>  <Form> (386)
Free Base

>  <CAS> (386)
2068-78-2

>  <URL> (386)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Nelfinavir mesylate .cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (387)
1507

>  <Formula> (387)
C33H49N3O7S2

>  <MolWeight> (387)
663.88806

>  <Cat> (387)
S4282

>  <Name> (387)
Nelfinavir Mesylate

>  <Synonyms> (387)
N/A

>  <Target> (387)
HIV Protease

>  <Form> (387)
Mesylate

>  <CAS> (387)
159989-65-8

>  <URL> (387)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/01212114072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (388)
1510

>  <Formula> (388)
C21H22Cl2N2O8

>  <MolWeight> (388)
501.31398

>  <Cat> (388)
S4279

>  <Name> (388)
Demeclocycline HCl

>  <Synonyms> (388)
N/A

>  <Target> (388)
Antifection

>  <Form> (388)
Hydrochloride

>  <CAS> (388)
64-73-3

>  <URL> (388)
http://www.selleckchem.com/products/demeclocycline-hci.html

$$$$
Anidulafungin.cdx
csChFnd80/01212114072D

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   10.1414    4.3075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3539    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093    2.6843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.3937    4.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3918    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9539    3.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7524   14.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9747   15.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9949   16.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7926   17.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5702   16.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2130   17.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4152   16.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6376   17.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6578   18.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4555   19.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2331   18.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8759   19.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8960   20.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1141   21.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1341   23.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3523   23.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3723   25.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  6  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 32  2  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 31 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 39 31  1  0  0  0  0
 37 40  1  0  0  0  0
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 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
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 53 56  1  0  0  0  0
 53 57  1  1  0  0  0
 28 58  1  0  0  0  0
 59 58  1  1  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 63 59  1  0  0  0  0
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 49 66  2  0  0  0  0
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 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
>  <Mol_ID> (389)
1512

>  <Formula> (389)
C58H73N7O17

>  <MolWeight> (389)
1140.23692

>  <Cat> (389)
S4286

>  <Name> (389)
Anidulafungin (LY303366)

>  <Synonyms> (389)
N/A

>  <Target> (389)
Antifection

>  <Form> (389)
Free Base

>  <CAS> (389)
166663-25-8

>  <URL> (389)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

$$$$
Digoxin .cdx
csChFnd80/01212114072D

 61 68  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5879    9.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 18 50  1  1  0  0  0
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 41 58  1  1  0  0  0
 39 59  1  6  0  0  0
 43 60  1  6  0  0  0
 42 61  1  6  0  0  0
M  END
>  <Mol_ID> (390)
1519

>  <Formula> (390)
C41H64O14

>  <MolWeight> (390)
780.93846

>  <Cat> (390)
S4290

>  <Name> (390)
Digoxin

>  <Synonyms> (390)
N/A

>  <Target> (390)
Sodium Channel

>  <Form> (390)
Free Base

>  <CAS> (390)
20830-75-5

>  <URL> (390)
http://www.selleckchem.com/products/digoxin.html

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/01212114072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.3903    5.0511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0257    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    7.6378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
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 27 22  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
>  <Mol_ID> (391)
1524

>  <Formula> (391)
C17H17ClF6N2O

>  <MolWeight> (391)
414.7730992

>  <Cat> (391)
S4420

>  <Name> (391)
Mefloquine HCl

>  <Synonyms> (391)
N/A

>  <Target> (391)
Antifection

>  <Form> (391)
Hydrochloride

>  <CAS> (391)
51773-92-3

>  <URL> (391)
http://www.selleckchem.com/products/mefloquine-hcl.html

$$$$
Bepotastine besilate.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (392)
1526

>  <Formula> (392)
C27H31ClN2O6S

>  <MolWeight> (392)
547.06284

>  <Cat> (392)
S3037

>  <Name> (392)
Bepotastine Besilate

>  <Synonyms> (392)
N/A

>  <Target> (392)
Histamine Receptor

>  <Form> (392)
Besilate salt

>  <CAS> (392)
190786-44-8

>  <URL> (392)
http://www.selleckchem.com/products/bepotastine-besilate.html

$$$$
Daptomycin.cdx
csChFnd80/01212114072D

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 95105  2  0  0  0  0
 44106  1  1  0  0  0
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M  END
>  <Mol_ID> (393)
1528

>  <Formula> (393)
C72H101N17O26

>  <MolWeight> (393)
1620.67064

>  <Cat> (393)
S1373

>  <Name> (393)
Daptomycin

>  <Synonyms> (393)
LY146032

>  <Target> (393)
Others

>  <Form> (393)
Free Base

>  <CAS> (393)
103060-53-3

>  <URL> (393)
http://www.selleckchem.com/products/Daptomycin.html

$$$$
Doripenem Hydrate.cdx
csChFnd80/01212114072D

 30 31  0  0  0  0  0  0  0  0999 V2000
   10.3271    5.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7471    5.1442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    3.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9090    4.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0832    5.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5352    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2425    2.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    6.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5791    7.9502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853    7.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5159    1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  2  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
  3 13  1  6  0  0  0
  4 14  1  1  0  0  0
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 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
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  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  6 30  1  6  0  0  0
M  END
>  <Mol_ID> (394)
1529

>  <Formula> (394)
C15H26N4O7S2

>  <MolWeight> (394)
438.51954

>  <Cat> (394)
S1374

>  <Name> (394)
Doripenem Hydrate

>  <Synonyms> (394)
S-4661

>  <Target> (394)
Antifection

>  <Form> (394)
Hydrate

>  <CAS> (394)
364622-82-2

>  <URL> (394)
http://www.selleckchem.com/products/Doripenem-Hydrate.html

$$$$
Rosuvastatin calcium.cdx
csChFnd80/01212114072D

 67 68  0  0  0  0  0  0  0  0999 V2000
    2.6124    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1079    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3204    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5328    7.0146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3204    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1039    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6706    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8872    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0997    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6748    7.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4581    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2457    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2457    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0333    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8208    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6084    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3960    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.5288    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3163    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 11 12  1  0  0  0  0
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 48 66  1  6  0  0  0
M  END
>  <Mol_ID> (395)
1535

>  <Formula> (395)
C44H54CaF2N6O12S2

>  <MolWeight> (395)
1001.1373664

>  <Cat> (395)
S2169

>  <Name> (395)
Rosuvastatin Calcium

>  <Synonyms> (395)
ZD4522

>  <Target> (395)
HMG-CoA Reductase

>  <Form> (395)
Calcium salt

>  <CAS> (395)
147098-20-2

>  <URL> (395)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

$$$$
Mupirocin .cdx
csChFnd80/01212114072D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4430    4.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2850    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (396)
1538

>  <Formula> (396)
C26H44O9

>  <MolWeight> (396)
500.62216

>  <Cat> (396)
S4297

>  <Name> (396)
Mupirocin

>  <Synonyms> (396)
N/A

>  <Target> (396)
DNA/RNA Synthesis

>  <Form> (396)
Free Base

>  <CAS> (396)
12650-69-0

>  <URL> (396)
http://www.selleckchem.com/products/mupirocin.html

$$$$
Nitenpyram.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (397)
1539

>  <Formula> (397)
C11H15ClN4O2

>  <MolWeight> (397)
270.7154

>  <Cat> (397)
S4422

>  <Name> (397)
Nitenpyram

>  <Synonyms> (397)
N/A

>  <Target> (397)
AChR

>  <Form> (397)
Free Base

>  <CAS> (397)
150824-47-8

>  <URL> (397)
http://www.selleckchem.com/products/nitenpyram.html

$$$$
Disopyramide Phosphate.cdx
csChFnd80/01212114072D

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  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 14 24  1  0  0  0  0
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 26 27  2  0  0  0  0
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 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (398)
1544

>  <Formula> (398)
C21H32N3O5P

>  <MolWeight> (398)
437.469641

>  <Cat> (398)
S4143

>  <Name> (398)
Pentoxyverine Citrate

>  <Synonyms> (398)
Carbetapentane Citrate

>  <Target> (398)
AChR

>  <Form> (398)
Citrate

>  <CAS> (398)
23142-01-0

>  <URL> (398)
http://www.selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

$$$$
ACILAC (lactulose).cdx
csChFnd80/01212114072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.5647    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9854    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (399)
1547

>  <Formula> (399)
C12H22O11

>  <MolWeight> (399)
342.29648

>  <Cat> (399)
S1511

>  <Name> (399)
Lactulose

>  <Synonyms> (399)
N/A

>  <Target> (399)
Others

>  <Form> (399)
Free Base

>  <CAS> (399)
4618-18-2

>  <URL> (399)
http://www.selleckchem.com/products/Lactulose(Enulose).html

$$$$
S3027.cdx
csChFnd80/01212114072D

 39 40  0  0  0  0  0  0  0  0999 V2000
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 30 25  1  0  0  0  0
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M  END
>  <Mol_ID> (400)
1553

>  <Formula> (400)
C30H30CaO8

>  <MolWeight> (400)
558.6324

>  <Cat> (400)
S3027

>  <Name> (400)
Fenoprofen calcium hydrate

>  <Synonyms> (400)
N/A

>  <Target> (400)
Immunology & Inflammation related

>  <Form> (400)
Calcium dihydrate salt

>  <CAS> (400)
71720-56-4

>  <URL> (400)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
Sertaconazole nitrate.cdx
csChFnd80/01212114072D

 31 33  0  0  0  0  0  0  0  0999 V2000
   11.1920    5.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3661    4.4008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0038    3.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6057    2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0069    9.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3592    8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7216    7.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 18 26  2  0  0  0  0
 19 23  2  0  0  0  0
 26 27  1  0  0  0  0
 17 20  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (401)
1555

>  <Formula> (401)
C20H16Cl3N3O4S

>  <MolWeight> (401)
500.78274

>  <Cat> (401)
S3161

>  <Name> (401)
Sertaconazole nitrate

>  <Synonyms> (401)
FI-7045

>  <Target> (401)
Antifection

>  <Form> (401)
Nitrate

>  <CAS> (401)
99592-39-9

>  <URL> (401)
http://www.selleckchem.com/products/sertaconazole-nitrate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/01212114072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
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 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (402)
1562

>  <Formula> (402)
C21H20ClNO5

>  <MolWeight> (402)
401.8402

>  <Cat> (402)
S1230

>  <Name> (402)
Flavopiridol (Alvocidib)

>  <Synonyms> (402)
NSC 649890 HCl,HMR-1275

>  <Target> (402)
CDK

>  <Form> (402)
Free Base

>  <CAS> (402)
146426-40-6

>  <URL> (402)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/01212114072D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (403)
1563

>  <Formula> (403)
C32H37NO8

>  <MolWeight> (403)
563.63808

>  <Cat> (403)
S1238

>  <Name> (403)
Tamoxifen

>  <Synonyms> (403)
10540-29-1

>  <Target> (403)
Estrogen/progestogen Receptor

>  <Form> (403)
Free Base

>  <CAS> (403)
ICI 46474

>  <URL> (403)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/01212114072D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9017    4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2686    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   12.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793   10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3479   15.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   10.8014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6720   12.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   12.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0570   12.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   14.1311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3776   14.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9416    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  2 10  1  6  0  0  0
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 13 14  1  0  0  0  0
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 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 14 20  1  1  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 26 27  1  0  0  0  0
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 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 26  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
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 39 40  1  0  0  0  0
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 44 45  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 31  1  6  0  0  0
 48 53  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
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 60 61  2  0  0  0  0
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 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
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 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (404)
1564

>  <Formula> (404)
C46H60N4O13S

>  <MolWeight> (404)
909.0526

>  <Cat> (404)
S4505

>  <Name> (404)
Vinblastine sulfate

>  <Synonyms> (404)
NSC49842

>  <Target> (404)
Microtubule Associated

>  <Form> (404)
Free Base

>  <CAS> (404)
143-67-9

>  <URL> (404)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Chloroxylenol.cdx
csChFnd80/01212114072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (405)
1568

>  <Formula> (405)
C8H9ClO

>  <MolWeight> (405)
156.60946

>  <Cat> (405)
S4518

>  <Name> (405)
Chloroxylenol

>  <Synonyms> (405)
N/A

>  <Target> (405)
Antifection

>  <Form> (405)
Free Base

>  <CAS> (405)
88-04-0

>  <URL> (405)
http://www.selleckchem.com/products/chloroxylenol.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/01212114072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    9.7458    4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9570    3.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3343    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9620    6.3353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1824    4.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9570    2.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    3.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    6.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1849    5.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1657    1.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7408    1.4234    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9921    6.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6297    4.9082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6498    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3645    8.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349    7.7239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    5.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    8.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    7.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6298    5.7022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2159    1.2189    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (406)
1569

>  <Formula> (406)
C16H16N5NaO7S2

>  <MolWeight> (406)
477.44731

>  <Cat> (406)
S4517

>  <Name> (406)
Cefotaxime sodium

>  <Synonyms> (406)
N/A

>  <Target> (406)
Antifection

>  <Form> (406)
Sodium Salt

>  <CAS> (406)
64485-93-4

>  <URL> (406)
http://www.selleckchem.com/products/cefotaxime-sodium.html

$$$$
4-Aminobenzoic acid.cdx
csChFnd80/01212114072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (407)
1571

>  <Formula> (407)
C7H7NO2

>  <MolWeight> (407)
137.13598

>  <Cat> (407)
S4510

>  <Name> (407)
4-Aminobenzoic acid

>  <Synonyms> (407)
para-Aminobenzoic acid

>  <Target> (407)
Others

>  <Form> (407)
Free Base

>  <CAS> (407)
150-13-0

>  <URL> (407)
http://www.selleckchem.com/products/4-aminobenzoic-acid.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/01212114072D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201    7.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 17  1  0  0  0  0
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 23 24  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (408)
1576

>  <Formula> (408)
C23H36N4O10S2

>  <MolWeight> (408)
592.68274

>  <Cat> (408)
S4007

>  <Name> (408)
Pentamidine isethionate

>  <Synonyms> (408)
N/A

>  <Target> (408)
Others

>  <Form> (408)
Free Base

>  <CAS> (408)
140-64-7

>  <URL> (408)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
Esomeprazole sodium.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    9.0884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    2.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2884    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1884    4.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2860    6.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    3.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (409)
1577

>  <Formula> (409)
C17H18N3NaO3S

>  <MolWeight> (409)
367.39789

>  <Cat> (409)
S2233

>  <Name> (409)
Esomeprazole sodium

>  <Synonyms> (409)
N/A

>  <Target> (409)
ATPase

>  <Form> (409)
Sodium salt

>  <CAS> (409)
161796-78-7

>  <URL> (409)
http://www.selleckchem.com/products/esomeprazole-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/01212114072D

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8016    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    4.6735    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.6818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0818    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1248    6.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    5.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    8.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    8.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9661    7.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7579    5.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3372    9.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9166    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    7.4412    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   12.5001    8.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083    6.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538    9.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    7.5694    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   10.2844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844   11.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1844    9.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8844    8.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868   12.2429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   12.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2454    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
 25 35  1  0  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (410)
1578

>  <Formula> (410)
C34H36MgN6O6S2

>  <MolWeight> (410)
713.12124

>  <Cat> (410)
S1743

>  <Name> (410)
NEXIUM (esomeprazole magnesium)

>  <Synonyms> (410)
N/A

>  <Target> (410)
Proton Pump

>  <Form> (410)
Magnesium salt

>  <CAS> (410)
161973-10-0

>  <URL> (410)
http://www.selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
Furazolidone.cdx
csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    2.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (411)
1580

>  <Formula> (411)
C8H7N3O5

>  <MolWeight> (411)
225.15828

>  <Cat> (411)
S4528

>  <Name> (411)
Furazolidone

>  <Synonyms> (411)
N/A

>  <Target> (411)
Antifection

>  <Form> (411)
Free Base

>  <CAS> (411)
67-45-8

>  <URL> (411)
http://www.selleckchem.com/products/furazolidone.html

$$$$

csChFnd80/01212114072D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9710   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2488   28.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1099   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   18.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (412)
1581

>  <Formula> (412)
C6H13Li3O11

>  <MolWeight> (412)
281.98382

>  <Cat> (412)
S4519

>  <Name> (412)
Citric acid trilithium salt tetrahydrate

>  <Synonyms> (412)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (412)
Others

>  <Form> (412)
Free Base

>  <CAS> (412)
6080-58-6

>  <URL> (412)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

$$$$
Ethylparaben.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (413)
1583

>  <Formula> (413)
C9H10O3

>  <MolWeight> (413)
166.1739

>  <Cat> (413)
S4525

>  <Name> (413)
Ethylparaben

>  <Synonyms> (413)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (413)
Antifection

>  <Form> (413)
Free Base

>  <CAS> (413)
120-47-8

>  <URL> (413)
http://www.selleckchem.com/products/ethylparaben.html

$$$$
Nitrofurantoin.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5738    6.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6590    5.4267    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5015    6.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2217    4.1448    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (414)
1585

>  <Formula> (414)
C8H6N4O5

>  <MolWeight> (414)
238.15704

>  <Cat> (414)
S4536

>  <Name> (414)
Nitrofurantoin

>  <Synonyms> (414)
Macrodantin, Furadantine, Furadonine

>  <Target> (414)
Antifection

>  <Form> (414)
Free Base

>  <CAS> (414)
67-20-9

>  <URL> (414)
http://www.selleckchem.com/products/nitrofurantoin.html

$$$$
Dehydroacetic acid.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (415)
1586

>  <Formula> (415)
C8H8O4

>  <MolWeight> (415)
168.14672

>  <Cat> (415)
S4522

>  <Name> (415)
Dehydroacetic acid

>  <Synonyms> (415)
Biocide 470F, Methylacetopyronone

>  <Target> (415)
Antifection

>  <Form> (415)
Free Base

>  <CAS> (415)
520-45-6

>  <URL> (415)
http://www.selleckchem.com/products/dehydroacetic-acid.html

$$$$
Bithionol.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (416)
1590

>  <Formula> (416)
C12H6Cl4O2S

>  <MolWeight> (416)
356.05184

>  <Cat> (416)
S4552

>  <Name> (416)
Bithionol

>  <Synonyms> (416)
Actamer

>  <Target> (416)
cAMP

>  <Form> (416)
Free Base

>  <CAS> (416)
97-18-7

>  <URL> (416)
http://www.selleckchem.com/products/bithionol.html

$$$$
Resorcinol.cdx
csChFnd80/01212114072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (417)
1591

>  <Formula> (417)
C6H6O2

>  <MolWeight> (417)
110.11064

>  <Cat> (417)
S4579

>  <Name> (417)
Resorcinol

>  <Synonyms> (417)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (417)
Antifection

>  <Form> (417)
Free Base

>  <CAS> (417)
108-46-3

>  <URL> (417)
http://www.selleckchem.com/products/resorcinol.html

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/01212114072D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2330    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6579    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0828    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8703    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (418)
1593

>  <Formula> (418)
C16H29N3O8

>  <MolWeight> (418)
391.41676

>  <Cat> (418)
S4564

>  <Name> (418)
Diethylcarbamazine (citrate)

>  <Synonyms> (418)
N/A

>  <Target> (418)
Antifection

>  <Form> (418)
Free Base

>  <CAS> (418)
1642-54-2

>  <URL> (418)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

$$$$
Danthron.cdx
csChFnd80/01212114072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (419)
1594

>  <Formula> (419)
C14H8O4

>  <MolWeight> (419)
240.21092

>  <Cat> (419)
S4561

>  <Name> (419)
Danthron

>  <Synonyms> (419)
chrysazin, Antrapurol

>  <Target> (419)
Others

>  <Form> (419)
Free Base

>  <CAS> (419)
117-10-2

>  <URL> (419)
http://www.selleckchem.com/products/danthron.html

$$$$
Methylene Blue.cdx
csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (420)
1599

>  <Formula> (420)
C16H18ClN3S

>  <MolWeight> (420)
319.85222

>  <Cat> (420)
S4535

>  <Name> (420)
Methylene Blue

>  <Synonyms> (420)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (420)
Others

>  <Form> (420)
Free Base

>  <CAS> (420)
61-73-4

>  <URL> (420)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
Carsalam.cdx
csChFnd80/01212114072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4043    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    2.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    2.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (421)
1601

>  <Formula> (421)
C8H5NO3

>  <MolWeight> (421)
163.1302

>  <Cat> (421)
S4555

>  <Name> (421)
Carsalam

>  <Synonyms> (421)
Carbonylsalicylamide

>  <Target> (421)
Antifection

>  <Form> (421)
Free Base

>  <CAS> (421)
2037-95-8

>  <URL> (421)
http://www.selleckchem.com/products/carsalam.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (422)
1602

>  <Formula> (422)
C12H18O2

>  <MolWeight> (422)
194.27012

>  <Cat> (422)
S4571

>  <Name> (422)
Hexylresorcinol

>  <Synonyms> (422)
4-Hexylresorcinol

>  <Target> (422)
Tyrosinase

>  <Form> (422)
Free Base

>  <CAS> (422)
136-77-6

>  <URL> (422)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/01212114072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6213    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    3.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634    5.5870    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4099    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (423)
1605

>  <Formula> (423)
C9H5I2NO

>  <MolWeight> (423)
396.95104

>  <Cat> (423)
S4565

>  <Name> (423)
Diiodohydroxyquinoline

>  <Synonyms> (423)
Iodoquinol

>  <Target> (423)
Antifection

>  <Form> (423)
Free Base

>  <CAS> (423)
83-73-8

>  <URL> (423)
http://www.selleckchem.com/products/diiodohydroxyquinoline.html

$$$$
S4559 Cloxiquine.cdx
csChFnd80/01212114072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (424)
1606

>  <Formula> (424)
C9H6ClNO

>  <MolWeight> (424)
179.60304

>  <Cat> (424)
S4559

>  <Name> (424)
Cloxiquine

>  <Synonyms> (424)
5-Chloro-8-quinolinol, Dermofungin|

>  <Target> (424)
Antifection

>  <Form> (424)
Free Base

>  <CAS> (424)
130-16-5

>  <URL> (424)
http://www.selleckchem.com/products/cloxiquine.html

$$$$
S4553 Bronopol.cdx
csChFnd80/01212114072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    1.3523    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    2.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (425)
1609

>  <Formula> (425)
C3H6BrNO4

>  <MolWeight> (425)
199.98804

>  <Cat> (425)
S4553

>  <Name> (425)
Bronopol

>  <Synonyms> (425)
N/A

>  <Target> (425)
Antifection

>  <Form> (425)
Free Base

>  <CAS> (425)
52-51-7

>  <URL> (425)
http://www.selleckchem.com/products/bronopol.html

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/01212114072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520    1.6574    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    2.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3545    4.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520    0.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2383    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (426)
1610

>  <Formula> (426)
C10H16O

>  <MolWeight> (426)
152.23344

>  <Cat> (426)
S4516

>  <Name> (426)
(+)-Camphor

>  <Synonyms> (426)
N/A

>  <Target> (426)
TRPV

>  <Form> (426)
Free Base

>  <CAS> (426)
464-49-3

>  <URL> (426)
http://www.selleckchem.com/products/camphor.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/01212114072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.3513    2.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    4.2919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5792    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    2.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    4.2835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5671    4.9696    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    1.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    5.2734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7416    4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9490    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709    0.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7958    0.0797    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5956    4.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1623    2.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    5.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    2.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    5.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3743    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5865    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    6.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.2290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1811    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (427)
1611

>  <Formula> (427)
C16H15N2NaO6S2

>  <MolWeight> (427)
418.41987

>  <Cat> (427)
S4594

>  <Name> (427)
Cephalothin

>  <Synonyms> (427)
Cefalotin

>  <Target> (427)
Antifection

>  <Form> (427)
Free Base

>  <CAS> (427)
58-71-9

>  <URL> (427)
http://www.selleckchem.com/products/cephalothin.html

$$$$
S4596 Cefixime.cdx
csChFnd80/01212114072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6698    4.2109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8680    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2673    2.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2687    4.2187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8919    4.9017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    1.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0985    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3017    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0775    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6526    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9268    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5116    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    3.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    5.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    7.1926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    6.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    7.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    5.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    4.2492    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    8.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3661    9.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3561    8.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7285   10.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3168    5.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 31  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
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 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 25  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (428)
1617

>  <Formula> (428)
C16H15N5O7S2

>  <MolWeight> (428)
453.4496

>  <Cat> (428)
S4596

>  <Name> (428)
Cefixime

>  <Synonyms> (428)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (428)
Antifection

>  <Form> (428)
Free Base

>  <CAS> (428)
79350-37-1

>  <URL> (428)
http://www.selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/01212114072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4506    4.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0451    2.0362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    1.3356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4469    5.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2097    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3643    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    3.4357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3760    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7044    2.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    4.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7169    0.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319    3.5420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    5.5135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2103    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8284    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    5.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5878    2.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9976    0.7902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    6.2429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (429)
1618

>  <Formula> (429)
C14H13N8NaO4S3

>  <MolWeight> (429)
476.48899

>  <Cat> (429)
S4595

>  <Name> (429)
Cefazolin Sodium

>  <Synonyms> (429)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (429)
Antifection

>  <Form> (429)
Sodium Salt

>  <CAS> (429)
27164-46-1

>  <URL> (429)
http://www.selleckchem.com/products/cefazolin-sodium.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (430)
1619

>  <Formula> (430)
C9H6N2O3

>  <MolWeight> (430)
190.15554

>  <Cat> (430)
S4591

>  <Name> (430)
Nitroxoline

>  <Synonyms> (430)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (430)
Topoisomerase

>  <Form> (430)
Free Base

>  <CAS> (430)
4008-48-4

>  <URL> (430)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/01212114072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6711    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    8.5190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    7.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3911    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    9.7314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5746    7.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497    9.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6129    6.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7025    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4621    9.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   10.8813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2845    8.6138    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015    3.6364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6464   10.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6338    9.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (431)
1622

>  <Formula> (431)
C13H13N3O5S2

>  <MolWeight> (431)
355.38942

>  <Cat> (431)
S4585

>  <Name> (431)
Succinylsulfathiazole

>  <Synonyms> (431)
Succinylsulphathiazole

>  <Target> (431)
Antifection

>  <Form> (431)
Free Base

>  <CAS> (431)
116-43-8

>  <URL> (431)
http://www.selleckchem.com/products/succinylsulfathiazole.html

$$$$
S4584 Butylparaben.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6474    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    2.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4929    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9177    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (432)
1623

>  <Formula> (432)
C11H14O3

>  <MolWeight> (432)
194.22706

>  <Cat> (432)
S4584

>  <Name> (432)
Butylparaben

>  <Synonyms> (432)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (432)
Antifection

>  <Form> (432)
Free Base

>  <CAS> (432)
94-26-8

>  <URL> (432)
http://www.selleckchem.com/products/butylparaben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (433)
1626

>  <Formula> (433)
C13H12N2O3S

>  <MolWeight> (433)
276.31098

>  <Cat> (433)
S4576

>  <Name> (433)
Sulfabenzamide

>  <Synonyms> (433)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (433)
Antifection

>  <Form> (433)
Free Base

>  <CAS> (433)
127-71-9

>  <URL> (433)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
Cefuroxime sodium.cdx
csChFnd80/01212114072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.2743    6.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    4.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.9651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.6654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6742    4.6654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6738    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    8.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2640    8.8543    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6713    7.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591    3.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0188    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0088    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6464    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9318    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4491    2.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3611    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2627    4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6230    3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    6.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    8.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    8.8879    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6472    3.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  1  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  6 31  1  6  0  0  0
M  END
>  <Mol_ID> (434)
1627

>  <Formula> (434)
C16H15N4NaO8S

>  <MolWeight> (434)
446.36707

>  <Cat> (434)
S4620

>  <Name> (434)
Cefuroxime sodium

>  <Synonyms> (434)
N/A

>  <Target> (434)
Antifection

>  <Form> (434)
Sodium Salt

>  <CAS> (434)
56238-63-2

>  <URL> (434)
http://www.selleckchem.com/products/cefuroxime-sodium.html

$$$$
S4574 Piperazine.cdx
csChFnd80/01212114072D

  6  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (435)
1629

>  <Formula> (435)
C4H10N2

>  <MolWeight> (435)
86.1356

>  <Cat> (435)
S4574

>  <Name> (435)
Piperazine

>  <Synonyms> (435)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (435)
GABA Receptor

>  <Form> (435)
Free Base

>  <CAS> (435)
110-85-0

>  <URL> (435)
http://www.selleckchem.com/products/piperazine.html

$$$$

csChFnd80/01212114072D

 29 27  0  0  0  0  0  0  0  0999 V2000
   11.8884    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8884    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0992    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    2.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0986    0.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4462    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3163    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4450    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5326    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3130    6.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2322    0.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    4.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    6.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    6.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9605    2.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9602    6.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1676    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7516    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3708    9.5412    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (436)
1630

>  <Formula> (436)
C20H28Cl3N3O3

>  <MolWeight> (436)
464.81362

>  <Cat> (436)
S4589

>  <Name> (436)
Amodiaquin (dihydrochloride dihydrate)

>  <Synonyms> (436)
N/A

>  <Target> (436)
Transferase,Histone

>  <Form> (436)
dihydrochloride dihydrate

>  <CAS> (436)
6398-98-7

>  <URL> (436)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.8674    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    5.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583    3.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574    5.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676    4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    1.8081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    5.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    7.3408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5775    3.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    4.9134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    5.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    4.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 17  1  0  0  0  0
  3 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (437)
1632

>  <Formula> (437)
C13H6Cl6O2

>  <MolWeight> (437)
406.90354

>  <Cat> (437)
S4632

>  <Name> (437)
Hexachlorophene

>  <Synonyms> (437)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (437)
Potassium Channel

>  <Form> (437)
Free Base

>  <CAS> (437)
70-30-4

>  <URL> (437)
http://www.selleckchem.com/products/hexachlorophene.html

$$$$
S4612 Dapson.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (438)
1642

>  <Formula> (438)
C12H12N2O2S

>  <MolWeight> (438)
248.30088

>  <Cat> (438)
S4612

>  <Name> (438)
Dapson

>  <Synonyms> (438)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone, 

>  <Target> (438)
Antifection

>  <Form> (438)
Free Base

>  <CAS> (438)
80-08-0

>  <URL> (438)
http://www.selleckchem.com/products/dapson.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/01212114072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 12 15  2  0  0  0  0
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 14 17  1  0  0  0  0
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 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (439)
1643

>  <Formula> (439)
C16H13N3O3

>  <MolWeight> (439)
295.29272

>  <Cat> (439)
S4610

>  <Name> (439)
Mebendazole

>  <Synonyms> (439)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (439)
Antifection

>  <Form> (439)
Free Base

>  <CAS> (439)
31431-39-7

>  <URL> (439)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
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 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (440)
1644

>  <Formula> (440)
C18H20FN3O4R

>  <MolWeight> (440)
361.3675032

>  <Cat> (440)
S4604

>  <Name> (440)
Levofloxacin hydrate

>  <Synonyms> (440)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate, 

>  <Target> (440)
Topoisomerase

>  <Form> (440)
hydrate

>  <CAS> (440)
138199-71-0

>  <URL> (440)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/01212114072D

 69 74  0  0  0  0  0  0  0  0999 V2000
   10.1848   15.2973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1848   13.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   15.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   15.9973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (441)
1651

>  <Formula> (441)
C32H35ClN18O10S6

>  <MolWeight> (441)
1059.5779

>  <Cat> (441)
S4647

>  <Name> (441)
Cefmenoxime hydrochloride

>  <Synonyms> (441)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (441)
Antifection

>  <Form> (441)
hydrochloride

>  <CAS> (441)
75738-58-8

>  <URL> (441)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/01212114072D

 29 27  0  0  0  0  0  0  0  0999 V2000
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    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6669    0.0281    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (442)
1652

>  <Formula> (442)
C20H37NaO7S

>  <MolWeight> (442)
444.55835

>  <Cat> (442)
S4588

>  <Name> (442)
Docusate Sodium

>  <Synonyms> (442)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (442)
Opioid Receptor

>  <Form> (442)
sodium salt

>  <CAS> (442)
577-11-7

>  <URL> (442)
http://www.selleckchem.com/products/docusate-sodium.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/01212114072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (443)
1654

>  <Formula> (443)
C14H16N2

>  <MolWeight> (443)
212.29024

>  <Cat> (443)
S4650

>  <Name> (443)
Atipamezole

>  <Synonyms> (443)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (443)
Adrenergic Receptor

>  <Form> (443)
Free Base

>  <CAS> (443)
104054-27-5

>  <URL> (443)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.5879    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    3.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.8468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7686    2.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    3.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046    1.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0463    5.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 11  1  1  0  0  0  0
  3  2  1  0  0  0  0
 10  2  2  0  0  0  0
  9  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 13  6  1  0  0  0  0
  7  6  2  0  0  0  0
 12  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
M  END
>  <Mol_ID> (444)
1655

>  <Formula> (444)
C14H17ClN2

>  <MolWeight> (444)
248.75118

>  <Cat> (444)
S4649

>  <Name> (444)
Atipamezole hydrochloride

>  <Synonyms> (444)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (444)
Adrenergic Receptor

>  <Form> (444)
hydrochloride

>  <CAS> (444)
104075-48-1

>  <URL> (444)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/01212114072D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    0.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (445)
1657

>  <Formula> (445)
C17H16FN6O6P

>  <MolWeight> (445)
450.3177042

>  <Cat> (445)
S4641

>  <Name> (445)
Tedizolid Phosphate

>  <Synonyms> (445)
TR-701FA

>  <Target> (445)
Antifection

>  <Form> (445)
Free Base

>  <CAS> (445)
856867-55-5

>  <URL> (445)
http://www.selleckchem.com/products/tedizolid-phosphate.html

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6463    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.7684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    3.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5573    1.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573    3.9832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    4.8708    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    3.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    1.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7105    1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (446)
1658

>  <Formula> (446)
C10H9N4NaO2S

>  <MolWeight> (446)
272.25883

>  <Cat> (446)
S4634

>  <Name> (446)
Sodium sulfadiazine

>  <Synonyms> (446)
Sulfadiazin-natrium

>  <Target> (446)
Antifection

>  <Form> (446)
Sodium salt

>  <CAS> (446)
547-32-0

>  <URL> (446)
http://www.selleckchem.com/products/sodium-sulfadiazine.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/01212114072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (447)
1659

>  <Formula> (447)
C2H5NO2

>  <MolWeight> (447)
75.0666

>  <Cat> (447)
S4602

>  <Name> (447)
Acetohydroxamic acid

>  <Synonyms> (447)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

>  <Target> (447)
Antifection

>  <Form> (447)
Free Base

>  <CAS> (447)
546-88-3

>  <URL> (447)
http://www.selleckchem.com/products/acetohydroxamic-acid.html

$$$$
Triclosan.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4910    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2207    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (448)
1660

>  <Formula> (448)
C12H7Cl3O2

>  <MolWeight> (448)
289.54178

>  <Cat> (448)
S4541

>  <Name> (448)
Triclosan

>  <Synonyms> (448)
Irgasan, Cloxifenolum

>  <Target> (448)
Antifection

>  <Form> (448)
Free Base

>  <CAS> (448)
3380-34-5

>  <URL> (448)
http://www.selleckchem.com/products/triclosan.html

$$$$
S4550 Azelaic acid.cdx
csChFnd80/01212114072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (449)
1662

>  <Formula> (449)
C9H16O4

>  <MolWeight> (449)
188.22094

>  <Cat> (449)
S4550

>  <Name> (449)
Azelaic acid

>  <Synonyms> (449)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (449)
Antifection

>  <Form> (449)
Free Base

>  <CAS> (449)
123-99-9

>  <URL> (449)
http://www.selleckchem.com/products/azelaic-acid.html

$$$$

csChFnd80/01212114072D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (450)
1669

>  <Formula> (450)
C20H29N2NaO11S

>  <MolWeight> (450)
528.50583

>  <Cat> (450)
S4666

>  <Name> (450)
Sivelestat sodium tetrahydrate

>  <Synonyms> (450)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (450)
Serine Protease

>  <Form> (450)
Sodium salt tetrahydrate

>  <CAS> (450)
201677-61-4

>  <URL> (450)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/01212114072D

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.8953    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4669    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5254    3.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9594    5.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    6.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.7363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2092    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669    5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899    4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0539    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    7.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9131    4.2180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4677    5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915    7.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    2.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0785    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    5.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866    4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    8.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8586    4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674    7.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    9.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    4.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9980    6.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    7.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    1.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 40  1  6  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
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 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
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 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  1  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 41  1  6  0  0  0
 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (451)
1677

>  <Formula> (451)
C32H44O7

>  <MolWeight> (451)
540.68756

>  <Cat> (451)
S4646

>  <Name> (451)
Ciclesonide

>  <Synonyms> (451)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (451)
Others

>  <Form> (451)
Free Base

>  <CAS> (451)
126544-47-6

>  <URL> (451)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/01212114072D

 48 48  0  0  0  0  0  0  0  0999 V2000
   13.6746    7.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8871    5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996    5.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0996    7.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8871    8.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5959    9.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2036    9.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6341    8.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  6  0  0  0
 14 26  1  6  0  0  0
  5 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
 39 43  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  2  0  0  0  0
 44 48  2  0  0  0  0
M  END
>  <Mol_ID> (452)
1679

>  <Formula> (452)
C22H34N6O16S4

>  <MolWeight> (452)
766.79596

>  <Cat> (452)
S4515

>  <Name> (452)
Ademetionine disulfate tosylate 

>  <Synonyms> (452)
N/A

>  <Target> (452)
Others

>  <Form> (452)
Disulfate tosylate

>  <CAS> (452)
97540-22-2

>  <URL> (452)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/01212114072D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    8.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (453)
1683

>  <Formula> (453)
C31H47NaO6

>  <MolWeight> (453)
538.69105

>  <Cat> (453)
S4663

>  <Name> (453)
Fusidate Sodium

>  <Synonyms> (453)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (453)
Antifection

>  <Form> (453)
sodium salt

>  <CAS> (453)
751-94-0

>  <URL> (453)
http://www.selleckchem.com/products/fusidate-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/01212114072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (454)
1684

>  <Formula> (454)
C9H5ClINO

>  <MolWeight> (454)
305.49957

>  <Cat> (454)
S4601

>  <Name> (454)
Clioquinol

>  <Synonyms> (454)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (454)
Antifection

>  <Form> (454)
Free Base

>  <CAS> (454)
130-26-7

>  <URL> (454)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4685 Efavirenz.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.6495    2.4512    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (455)
1685

>  <Formula> (455)
C14H9ClF3NO2

>  <MolWeight> (455)
315.6749696

>  <Cat> (455)
S4685

>  <Name> (455)
Efavirenz

>  <Synonyms> (455)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (455)
Reverse Transcriptase

>  <Form> (455)
Free Base

>  <CAS> (455)
154598-52-4

>  <URL> (455)
http://www.selleckchem.com/products/efavirenz.html

$$$$
S4668 Procaine.cdx
csChFnd80/01212114072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (456)
1688

>  <Formula> (456)
C13H20N2O2

>  <MolWeight> (456)
236.3101

>  <Cat> (456)
S4668

>  <Name> (456)
Procaine

>  <Synonyms> (456)
Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

>  <Target> (456)
Sodium Channel

>  <Form> (456)
Free Base

>  <CAS> (456)
59-46-1

>  <URL> (456)
http://www.selleckchem.com/products/procaine.html

$$$$
Atazanavir.cdx
csChFnd80/01212114072D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
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 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (457)
1694

>  <Formula> (457)
C38H52N6O7

>  <MolWeight> (457)
704.85548

>  <Cat> (457)
S4662

>  <Name> (457)
Atazanavir

>  <Synonyms> (457)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (457)
HIV Protease

>  <Form> (457)
Free Base

>  <CAS> (457)
198904-31-3

>  <URL> (457)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
Tazobactam.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.3900    3.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    3.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5443    2.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7214    1.2790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900    1.7116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1541    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235    5.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    5.9161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    2.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0488    3.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1815    2.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7488    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3488    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    0.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  1  0  0  0
  4 11  2  0  0  0  0
  4 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 13 14  1  0  0  0  0
  3 13  1  6  0  0  0
  7 19  2  0  0  0  0
  3 20  1  1  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (458)
1696

>  <Formula> (458)
C10H12N4O5S

>  <MolWeight> (458)
300.29108

>  <Cat> (458)
S3077

>  <Name> (458)
Tazobactam

>  <Synonyms> (458)
N/A

>  <Target> (458)
Antifection

>  <Form> (458)
Free Base

>  <CAS> (458)
89786-04-9, 89785-84-2 (sodium salt)

>  <URL> (458)
http://www.selleckchem.com/products/tazobactam.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/01212114072D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (459)
1707

>  <Formula> (459)
C18H37NO2

>  <MolWeight> (459)
299.49188

>  <Cat> (459)
S4708

>  <Name> (459)
Palmitoylethanolamide

>  <Synonyms> (459)
Palmidrol|N-palmitoylethanolamine

>  <Target> (459)
PPAR

>  <Form> (459)
Free Base

>  <CAS> (459)
544-31-0

>  <URL> (459)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4726 Lauric Acid.cdx
csChFnd80/01212114072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (460)
1711

>  <Formula> (460)
C12H24O2

>  <MolWeight> (460)
200.31776

>  <Cat> (460)
S4726

>  <Name> (460)
Lauric Acid

>  <Synonyms> (460)
N/A

>  <Target> (460)
Others

>  <Form> (460)
Free Base

>  <CAS> (460)
143-07-7

>  <URL> (460)
http://www.selleckchem.com/products/lauric-acid.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (461)
1714

>  <Formula> (461)
C6H12O5

>  <MolWeight> (461)
164.15648

>  <Cat> (461)
S4701

>  <Name> (461)
2-Deoxy-D-glucose

>  <Synonyms> (461)
2-deoxyglucose, NSC 15193

>  <Target> (461)
Others

>  <Form> (461)
Free Base

>  <CAS> (461)
154-17-6

>  <URL> (461)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4739 Oxyresveratrol.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    3.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    4.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8954    4.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (462)
1728

>  <Formula> (462)
C14H12O4

>  <MolWeight> (462)
244.24268

>  <Cat> (462)
S4739

>  <Name> (462)
Oxyresveratrol

>  <Synonyms> (462)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (462)
Others

>  <Form> (462)
Free Base

>  <CAS> (462)
29700-22-9

>  <URL> (462)
http://www.selleckchem.com/products/oxyresveratrol.html

$$$$
S4737 Psoralen.cdx
csChFnd80/01212114072D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (463)
1730

>  <Formula> (463)
C11H6O3

>  <MolWeight> (463)
186.16354

>  <Cat> (463)
S4737

>  <Name> (463)
Psoralen

>  <Synonyms> (463)
psoralene, Ficusin, Furocoumarin

>  <Target> (463)
DNA/RNA Synthesis

>  <Form> (463)
Free Base

>  <CAS> (463)
66-97-7

>  <URL> (463)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/01212114072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (464)
1734

>  <Formula> (464)
C8H11N2NaO4S

>  <MolWeight> (464)
254.23871

>  <Cat> (464)
S4750

>  <Name> (464)
Sulfacetamide Sodium salt hydrate

>  <Synonyms> (464)
N/A

>  <Target> (464)
Autophagy

>  <Form> (464)
sodium salt hyd

>  <CAS> (464)
6209-17-2

>  <URL> (464)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

$$$$
S4678 Povidone iodine.cdx
csChFnd80/01212114072D

 12 10  0  0  0  0  0  0  0  0999 V2000
    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    2.4063    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
A   11
n
A   12
xI2
M  END
>  <Mol_ID> (465)
1740

>  <Formula> (465)
C8H15NOR2

>  <MolWeight> (465)
141.2108

>  <Cat> (465)
S4678

>  <Name> (465)
Povidone iodine

>  <Synonyms> (465)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (465)
Antifection

>  <Form> (465)
iodine

>  <CAS> (465)
25655-41-8

>  <URL> (465)
http://www.selleckchem.com/products/povidone-iodine.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/01212114072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7728    4.9875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7728    3.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1977    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    5.6875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3728    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059    2.8899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770    0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728    6.3875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    5.9740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    5.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    4.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    6.5994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7046    6.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    6.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    4.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  1 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  1  0  0  0
M  END
>  <Mol_ID> (466)
1742

>  <Formula> (466)
C15H16ClN3O5S

>  <MolWeight> (466)
385.82264

>  <Cat> (466)
S1499

>  <Name> (466)
Cefaclor

>  <Synonyms> (466)
Cefachlor, Cefaclorum

>  <Target> (466)
Antifection

>  <Form> (466)
monohydrate

>  <CAS> (466)
70356-03-5

>  <URL> (466)
http://www.selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
Stavudine.cdx
csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1480    3.6088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    4.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0251    5.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    5.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939    4.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4840    4.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3134    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    3.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2226    3.5119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6447    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (467)
1744

>  <Formula> (467)
C10H12N2O4

>  <MolWeight> (467)
224.21328

>  <Cat> (467)
S1398

>  <Name> (467)
Stavudine

>  <Synonyms> (467)
BMY-27857, Sanilvudine, NSC 163661

>  <Target> (467)
Reverse Transcriptase

>  <Form> (467)
free base

>  <CAS> (467)
3056-17-5

>  <URL> (467)
http://selleckchem.com/products/Stavudine.html

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/01212114072D

 62 65  0  0  0  0  0  0  0  0999 V2000
   10.7783    7.4227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7783    5.9523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6598    8.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9672    8.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598    5.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9908    5.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6598    9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9247    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    7.5244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6598    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759    5.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9908    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317   10.1995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3847    8.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3842    8.1658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2031    6.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4317    3.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9781    5.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    9.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4317   11.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7434    8.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6043    7.5478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3606    9.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4546    5.4515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4317    1.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9781    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0149   10.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    8.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6043    6.1478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8012    8.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5093    4.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    3.1755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8260    9.7457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9915    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9027    5.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9587    7.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8012    9.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   10.3245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9915    5.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8794    4.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7634    5.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230    9.6831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5353    7.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1386    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    3.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2435   10.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1386    2.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7686    2.0023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1341    7.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0825    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.7106    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0225    0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6031    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1341    6.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  6  0  0  0
 19 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  1  0  0  0
 24 33  1  1  0  0  0
 24 31  1  0  0  0  0
 25 34  1  0  0  0  0
 35 29  1  1  0  0  0
 30 36  2  0  0  0  0
 31 37  1  6  0  0  0
 32 38  1  0  0  0  0
 32 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  6  0  0  0
 35 42  1  0  0  0  0
 35 43  1  0  0  0  0
 36 44  1  0  0  0  0
 45 37  1  1  0  0  0
 40 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 44 46  2  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  0  0  0  0
 47 51  1  0  0  0  0
 47 52  1  1  0  0  0
 48 51  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  6  0  0  0
 53 56  1  0  0  0  0
 53 57  1  0  0  0  0
 53 58  1  1  0  0  0
 54 59  1  6  0  0  0
 54 56  1  0  0  0  0
 55 60  1  0  0  0  0
 55 61  1  0  0  0  0
 56 62  1  1  0  0  0
M  END
>  <Mol_ID> (468)
1750

>  <Formula> (468)
C45H76N2O15

>  <MolWeight> (468)
885.08934

>  <Cat> (468)
S3618

>  <Name> (468)
Acetylspiramycin (ASPM)

>  <Synonyms> (468)
Spiramycin II, Foromacidin B

>  <Target> (468)
Others

>  <Form> (468)
free base

>  <CAS> (468)
24916-51-6

>  <URL> (468)
http://www.selleckchem.com/products/acetylspiramycin.html

$$$$
S3605 Borneol.cdx
csChFnd80/01212114072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6382    1.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7767    3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9219    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    3.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (469)
1751

>  <Formula> (469)
C10H18O

>  <MolWeight> (469)
154.24932

>  <Cat> (469)
S3605

>  <Name> (469)
Borneol

>  <Synonyms> (469)
N/A

>  <Target> (469)
TRPM8

>  <Form> (469)
free base

>  <CAS> (469)
507-70-0

>  <URL> (469)
http://www.selleckchem.com/products/borneol.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/01212114072D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    8.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    6.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2048    8.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    8.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   10.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    6.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   10.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    8.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   12.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    4.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    6.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    7.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   12.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    8.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764   10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   11.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   12.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066   10.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    7.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9050   12.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330   10.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414   10.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5568    7.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    4.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646    5.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 31  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  1  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  2  0  0  0  0
 39 45  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
>  <Mol_ID> (470)
1752

>  <Formula> (470)
C37H40N2O6

>  <MolWeight> (470)
608.7233

>  <Cat> (470)
S3606

>  <Name> (470)
Fangchinoline

>  <Synonyms> (470)
N/A

>  <Target> (470)
HIV-1

>  <Form> (470)
free base

>  <CAS> (470)
33889-68-8

>  <URL> (470)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (471)
1753

>  <Formula> (471)
C7H5ClO3

>  <MolWeight> (471)
172.5658

>  <Cat> (471)
S3691

>  <Name> (471)
4-Chloro-2-hydroxybenzoic acid

>  <Synonyms> (471)
4-chloro salicylic acid

>  <Target> (471)
Others

>  <Form> (471)
free base

>  <CAS> (471)
5106-98-9

>  <URL> (471)
http://www.selleckchem.com/products/4-chlorosalicylic-acid.html

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/01212114072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (472)
1756

>  <Formula> (472)
C7H11ClN2O2S

>  <MolWeight> (472)
222.69244

>  <Cat> (472)
S3697

>  <Name> (472)
Mafenide hydrochloride

>  <Synonyms> (472)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (472)
carbonic anhydrase

>  <Form> (472)
hydrochloride

>  <CAS> (472)
138-37-4

>  <URL> (472)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

$$$$
S3632 Trichloroisocyanuric acid.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (473)
1765

>  <Formula> (473)
C3Cl3N3O3

>  <MolWeight> (473)
232.4094

>  <Cat> (473)
S3632

>  <Name> (473)
Trichloroisocyanuric acid

>  <Synonyms> (473)
N/A

>  <Target> (473)
Others

>  <Form> (473)
free base

>  <CAS> (473)
87-90-1

>  <URL> (473)
http://www.selleckchem.com/products/trichloroisocyanuric-acid.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/01212114072D

 65 69  0  0  0  0  0  0  0  0999 V2000
   13.3576    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3576    5.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.7863    8.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16  5  1  0  0  0  0
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 17  6  1  0  0  0  0
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 18  7  1  0  0  0  0
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 11  9  1  0  0  0  0
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 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
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 21 48  1  6  0  0  0
 55 23  1  0  0  0  0
 56 23  1  0  0  0  0
 23 30  1  0  0  0  0
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 39 24  1  0  0  0  0
 37 26  1  0  0  0  0
 40 26  1  0  0  0  0
 26 58  1  1  0  0  0
 42 27  2  0  0  0  0
 52 27  1  0  0  0  0
 41 28  2  0  0  0  0
 53 28  1  0  0  0  0
 30 29  1  1  0  0  0
 30 38  1  0  0  0  0
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 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (474)
1767

>  <Formula> (474)
C42H68N2O16

>  <MolWeight> (474)
856.99312

>  <Cat> (474)
S3622

>  <Name> (474)
Diammonium Glycyrrhizinate

>  <Synonyms> (474)
N/A

>  <Target> (474)
Others

>  <Form> (474)
ammonium salt 

>  <CAS> (474)
79165-06-3

>  <URL> (474)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/01212114072D

 47 53  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (475)
1768

>  <Formula> (475)
C37H40N2O6

>  <MolWeight> (475)
608.7233

>  <Cat> (475)
S3611

>  <Name> (475)
(+)-Fangchinoline

>  <Synonyms> (475)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (475)
Others

>  <Form> (475)
free base

>  <CAS> (475)
436-77-1

>  <URL> (475)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3629 Syringic acid.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0565    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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M  END
>  <Mol_ID> (476)
1771

>  <Formula> (476)
C9H10O5

>  <MolWeight> (476)
198.1727

>  <Cat> (476)
S3629

>  <Name> (476)
Syringic acid

>  <Synonyms> (476)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (476)
Others

>  <Form> (476)
free base

>  <CAS> (476)
530-57-4

>  <URL> (476)
http://www.selleckchem.com/products/syringic-acid.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/01212114072D

 18 20  0  0  0  0  0  0  0  0999 V2000
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    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (477)
1773

>  <Formula> (477)
C10H13N5O3

>  <MolWeight> (477)
251.24192

>  <Cat> (477)
S3610

>  <Name> (477)
Cordycepin

>  <Synonyms> (477)
N/A

>  <Target> (477)
Others

>  <Form> (477)
free base

>  <CAS> (477)
73-03-0

>  <URL> (477)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/01212114072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8378    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8312    5.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6186    4.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    3.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042    5.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    4.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    3.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742    6.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1652    7.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6883    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    1.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    3.8263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9874    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7891    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883    5.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
  5  7  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
 11 17  2  0  0  0  0
  3 18  1  1  0  0  0
  9 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 10 20  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (478)
1774

>  <Formula> (478)
C17H19FN2O7S

>  <MolWeight> (478)
414.4053632

>  <Cat> (478)
S3621

>  <Name> (478)
Pazufloxacin mesylate

>  <Synonyms> (478)
T-3762, Pazucross

>  <Target> (478)
Antifection

>  <Form> (478)
methanesulfonate

>  <CAS> (478)
163680-77-1

>  <URL> (478)
http://www.selleckchem.com/products/pazufloxacin-mesylate.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/01212114072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.3123    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4044    2.5401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    3.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    1.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3944    3.5301    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9612    3.5679    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5498    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  7  6  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (479)
1782

>  <Formula> (479)
C7H10N3NaO6S

>  <MolWeight> (479)
287.22557

>  <Cat> (479)
S3732

>  <Name> (479)
Avibactam sodium

>  <Synonyms> (479)
AVE-1330A, NXL104

>  <Target> (479)
 ¦Â-lactamase

>  <Form> (479)
sodium salt

>  <CAS> (479)
1192491-61-4

>  <URL> (479)
http://www.selleckchem.com/products/avibactam-sodium.html

$$$$
S3645 Kitasamycin.cdx
csChFnd80/01212114072D

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0180    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1828    9.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
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 48 50  1  0  0  0  0
  9 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
>  <Mol_ID> (480)
1783

>  <Formula> (480)
C40H67NO14

>  <MolWeight> (480)
785.95828

>  <Cat> (480)
S3645

>  <Name> (480)
Kitasamycin

>  <Synonyms> (480)
leucomycin

>  <Target> (480)
Antifection

>  <Form> (480)
free base

>  <CAS> (480)
1392-21-8

>  <URL> (480)
http://www.selleckchem.com/products/kitasamycin.html

$$$$
S3646 Thimerosal.cdx
csChFnd80/01212114072D

 14 13  0  0  0  0  0  0  0  0999 V2000
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    2.1502    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (481)
1784

>  <Formula> (481)
C9H9HgNaO2S

>  <MolWeight> (481)
404.81133

>  <Cat> (481)
S3646

>  <Name> (481)
Thimerosal

>  <Synonyms> (481)
Thiomersalate, Mercurothiolate

>  <Target> (481)
Antifection

>  <Form> (481)
sodium salt

>  <CAS> (481)
54-64-8

>  <URL> (481)
http://www.selleckchem.com/products/thimerosal.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (482)
1786

>  <Formula> (482)
C9H9N3O2

>  <MolWeight> (482)
191.18666

>  <Cat> (482)
S3676

>  <Name> (482)
Carbendazim

>  <Synonyms> (482)
Mercarzole, Carbendazole

>  <Target> (482)
Others

>  <Form> (482)
free base

>  <CAS> (482)
10605-21-7

>  <URL> (482)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (483)
1787

>  <Formula> (483)
C9H8O2

>  <MolWeight> (483)
148.15862

>  <Cat> (483)
S3677

>  <Name> (483)
Cinnamic acid

>  <Synonyms> (483)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid

>  <Target> (483)
Others

>  <Form> (483)
free base

>  <CAS> (483)
140-10-3

>  <URL> (483)
http://www.selleckchem.com/products/cinnamic-acid.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (484)
1788

>  <Formula> (484)
C11H8O3

>  <MolWeight> (484)
188.17942

>  <Cat> (484)
S3661

>  <Name> (484)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (484)
N/A

>  <Target> (484)
PKC

>  <Form> (484)
free base

>  <CAS> (484)
2348-82-5

>  <URL> (484)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/01212114072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (485)
1789

>  <Formula> (485)
C3H5NO4

>  <MolWeight> (485)
119.0761

>  <Cat> (485)
S3652

>  <Name> (485)
3-Nitropropionic acid

>  <Synonyms> (485)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (485)
mitochondrial respiratory Complex II succin

>  <Form> (485)
free base

>  <CAS> (485)
504-88-1

>  <URL> (485)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3670 Cefsulodin (sodium).cdx
csChFnd80/01212114072D

 38 40  0  0  0  0  0  0  0  0999 V2000
    8.7949    2.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.2722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0166    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    2.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3725    4.2895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0203    4.9956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2752    2.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0166    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800    1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3825    5.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2754    4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4877    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8069    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2318    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0310    4.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6999    2.8247    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0410    5.9166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6686    3.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6856    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9068    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    5.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    7.2689    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8784    4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1146    2.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    6.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    4.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    7.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7556    6.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    8.6212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.0984    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    6.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3108    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5207    4.2004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3108    6.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3383    8.7140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4342    5.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
  2 38  1  6  0  0  0
M  END
>  <Mol_ID> (486)
1791

>  <Formula> (486)
C22H19N4NaO8S2

>  <MolWeight> (486)
554.52803

>  <Cat> (486)
S3670

>  <Name> (486)
Cefsulodin sodium

>  <Synonyms> (486)
Sulcephalosporin

>  <Target> (486)
mPTPB

>  <Form> (486)
sodium salt

>  <CAS> (486)
52152-93-9

>  <URL> (486)
http://www.selleckchem.com/products/cefsulodin-sodium.html

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/01212114072D

 38 39  0  0  0  0  0  0  0  0999 V2000
   15.9036   10.1746    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.2786    7.2579    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.7920    4.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0022    5.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2195    4.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2241    2.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0054    2.2529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    2.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3877    2.9501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3832    4.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2144    7.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7896    7.1563    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4231    5.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6463    4.3684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9955    6.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3640    6.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    5.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1345    4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8523    5.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9521    7.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2388    8.7640    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8685    9.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091    8.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5255   10.1343    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4021    5.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970    1.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435    2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    3.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    1.3520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7051    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3418    3.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    3.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4210    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    1.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3  8  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
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 16 20  1  0  0  0  0
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 28 29  2  0  0  0  0
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  9 27  1  6  0  0  0
  8 38  1  1  0  0  0
M  END
>  <Mol_ID> (487)
1792

>  <Formula> (487)
C18H16N6Na2O8S3

>  <MolWeight> (487)
586.52958

>  <Cat> (487)
S3672

>  <Name> (487)
Cefonicid sodium

>  <Synonyms> (487)
Cefonicid sodium

>  <Target> (487)
Antifection

>  <Form> (487)
disodium salt

>  <CAS> (487)
61270-78-8

>  <URL> (487)
http://www.selleckchem.com/products/cefonicid-sodium.html

$$$$
S3713 Moxidectin.cdx
csChFnd80/01212114072D

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 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (488)
1800

>  <Formula> (488)
C37H53NO8

>  <MolWeight> (488)
639.81862

>  <Cat> (488)
S3713

>  <Name> (488)
Moxidectin

>  <Synonyms> (488)
milbemycin B

>  <Target> (488)
Antifection

>  <Form> (488)
free base

>  <CAS> (488)
113507-06-5

>  <URL> (488)
http://www.selleckchem.com/products/moxidectin.html

$$$$
S3728 Grazoprevir.cdx
csChFnd80/01212114072D

 54 60  0  0  0  0  0  0  0  0999 V2000
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 53 54  1  0  0  0  0
M  END
>  <Mol_ID> (489)
1804

>  <Formula> (489)
C38H50N6O9S

>  <MolWeight> (489)
766.9034

>  <Cat> (489)
S3728

>  <Name> (489)
Grazoprevir

>  <Synonyms> (489)
MK5172

>  <Target> (489)
Hepatitis C Virus NS3/4A Protease

>  <Form> (489)
free base

>  <CAS> (489)
1350514-68-9

>  <URL> (489)
http://www.selleckchem.com/products/grazoprevir.html

$$$$
S3636 Cefadroxil (hydrate).cdx
csChFnd80/01212114072D

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  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (490)
1808

>  <Formula> (490)
C16H19N3O6S

>  <MolWeight> (490)
381.40356

>  <Cat> (490)
S3636

>  <Name> (490)
Cefadroxil hydrate

>  <Synonyms> (490)
N/A

>  <Target> (490)
Antifection

>  <Form> (490)
hydrate

>  <CAS> (490)
66592-87-8

>  <URL> (490)
http://www.selleckchem.com/products/cefadroxil-hydrate.html

$$$$
S3637 Cefpirome (sulfate).cdx
csChFnd80/01212114072D

 41 44  0  0  0  0  0  0  0  0999 V2000
   14.8107   10.8966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7000   10.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9214   10.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8648   11.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    6.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    6.0110    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7515    6.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5199    4.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9575    5.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0551    8.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7259    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0064    6.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9447    4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4487    8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    4.6553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6832    6.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2704    4.6681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8764    3.9443    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    6.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    6.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    3.6873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    7.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9147    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    4.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1335    8.8330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.9236    3.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0849    4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    2.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225    1.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3115    3.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    3.2553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  6  7  1  0  0  0  0
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  8 10  2  0  0  0  0
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 10 13  1  0  0  0  0
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 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
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 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
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 27 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
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 35 38  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 16 40  1  1  0  0  0
 36 41  1  0  0  0  0
M  END
>  <Mol_ID> (491)
1809

>  <Formula> (491)
C22H24N6O9S3

>  <MolWeight> (491)
612.65576

>  <Cat> (491)
S3637

>  <Name> (491)
Cefpirome sulfate

>  <Synonyms> (491)
N/A

>  <Target> (491)
Antifection

>  <Form> (491)
sulfate

>  <CAS> (491)
98753-19-6

>  <URL> (491)
http://www.selleckchem.com/products/cefpirome-sulfate.html

$$$$
S3638 Cefamandole (nafate).cdx
csChFnd80/01212114072D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.3296    0.1302    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.7586    3.0119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800    2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    4.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9895    5.1012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709    4.4119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3688    4.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3607    3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7676    0.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1834    0.1957    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3708    2.0321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4273    2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6307    2.9872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9492    0.9106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3298    0.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0506    1.7779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1319    2.8344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6845    6.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    6.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3528    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    7.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603    8.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7709    5.8119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
  9 13  2  0  0  0  0
 16 17  1  0  0  0  0
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 16 20  1  0  0  0  0
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 14 15  1  0  0  0  0
  4 14  1  0  0  0  0
 23 24  2  0  0  0  0
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 33 35  1  0  0  0  0
  7 36  1  6  0  0  0
M  END
>  <Mol_ID> (492)
1810

>  <Formula> (492)
C19H17N6NaO6S2

>  <MolWeight> (492)
512.49465

>  <Cat> (492)
S3638

>  <Synonyms> (492)
N/A

>  <Target> (492)
penicillin-binding proteins

>  <Form> (492)
sodium salt

>  <CAS> (492)
42540-40-9

>  <URL> (492)
http://www.selleckchem.com/products/cefamandole-nafate.html

$$$$
S3641 Osalmid.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    0.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    4.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967    4.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
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  2  6  2  0  0  0  0
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  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
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 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
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 13 15  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (493)
1812

>  <Formula> (493)
C13H11NO3

>  <MolWeight> (493)
229.23134

>  <Cat> (493)
S3641

>  <Name> (493)
Osalmid

>  <Synonyms> (493)
N/A

>  <Target> (493)
ribonucleotide reductase

>  <Form> (493)
free base

>  <CAS> (493)
526-18-1

>  <URL> (493)
http://www.selleckchem.com/products/osalmid.html

$$$$
S3644 Sulfamonomethoxine.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  8  2  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (494)
1813

>  <Formula> (494)
C11H12N4O3S

>  <MolWeight> (494)
280.30298

>  <Cat> (494)
S3644

>  <Name> (494)
Sulfamonomethoxine

>  <Synonyms> (494)
N/A

>  <Target> (494)
Antifection

>  <Form> (494)
free base

>  <CAS> (494)
1220-83-3

>  <URL> (494)
http://www.selleckchem.com/products/sulfamonomethoxine.html

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/01212114072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    4.8448    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.8169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2648    3.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    4.0269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    1.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9895    0.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4144    0.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    2.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
M  END
>  <Mol_ID> (495)
1814

>  <Formula> (495)
C9H14N2O4S

>  <MolWeight> (495)
246.28346

>  <Cat> (495)
S3647

>  <Name> (495)
Mafenide Acetate

>  <Synonyms> (495)
N/A

>  <Target> (495)
carbonic anhydrase

>  <Form> (495)
acetate

>  <CAS> (495)
13009-99-9

>  <URL> (495)
http://www.selleckchem.com/products/mafenide-acetate.html

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/01212114072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.0885    2.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3908    3.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379    0.6656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (496)
1816

>  <Formula> (496)
C4H6N4O

>  <MolWeight> (496)
126.11664

>  <Cat> (496)
S3651

>  <Name> (496)
4-Amino-5-imidazolecarboxamide

>  <Synonyms> (496)
N/A

>  <Target> (496)
Others

>  <Form> (496)
free base

>  <CAS> (496)
360-97-4

>  <URL> (496)
http://www.selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/01212114072D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.3107    2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5236    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5241    4.8937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    5.1852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7413    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.5639    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1650    2.7975    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5740    5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    3.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3414    3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    3.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7326    1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    7.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    5.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1652    5.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4999    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    8.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2452    7.6699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593    4.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    9.4287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    9.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070    3.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    9.9492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    5.5478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991    6.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 33  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (497)
1818

>  <Formula> (497)
C19H28Cl2N6O6S2

>  <MolWeight> (497)
571.49822

>  <Cat> (497)
S3655

>  <Name> (497)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (497)
N/A

>  <Target> (497)
Antifection

>  <Form> (497)
dihydrochloride hydrate

>  <CAS> (497)
123171-59-5

>  <URL> (497)
http://www.selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/01212114072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (498)
1824

>  <Formula> (498)
C15H14N4O2S

>  <MolWeight> (498)
314.36226

>  <Cat> (498)
S3673

>  <Name> (498)
Sulfaphenazole

>  <Synonyms> (498)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (498)
CYP2C9

>  <Form> (498)
free base

>  <CAS> (498)
526-08-9

>  <URL> (498)
http://www.selleckchem.com/products/sulfaphenazole.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/01212114072D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (499)
1825

>  <Formula> (499)
C4H14Cl2N2S2

>  <MolWeight> (499)
225.20336

>  <Cat> (499)
S3695

>  <Name> (499)
Cystamine dihydrochloride

>  <Synonyms> (499)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (499)
Antifection

>  <Form> (499)
dihydrochloride

>  <CAS> (499)
56-17-7

>  <URL> (499)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/01212114072D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    6.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    6.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (500)
1828

>  <Formula> (500)
C19H18CaN2O9

>  <MolWeight> (500)
458.43222

>  <Cat> (500)
S3711

>  <Name> (500)
Carbasalate Calcium

>  <Synonyms> (500)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (500)
platelet aggregation

>  <Form> (500)
calcium salt

>  <CAS> (500)
5749-67-7

>  <URL> (500)
http://www.selleckchem.com/products/carbasalate-calcium.html

$$$$
S3705 Chlorobutanol.cdx
csChFnd80/01212114072D

  8  7  0  0  0  0  0  0  0  0999 V2000
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    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (501)
1830

>  <Formula> (501)
C4H7Cl3O

>  <MolWeight> (501)
177.45678

>  <Cat> (501)
S3705

>  <Name> (501)
Chlorobutanol

>  <Synonyms> (501)
Chlorbutol, Chloreton, Chloretone, Chlortran|

>  <Target> (501)
Antifection

>  <Form> (501)
free base

>  <CAS> (501)
57-15-8

>  <URL> (501)
http://www.selleckchem.com/products/chlorobutanol.html

$$$$
S3722 Isavuconazole.cdx
csChFnd80/01212114072D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.3607    6.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3929    4.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    6.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8120    5.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2837    8.7904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309    8.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6003    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  3  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
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 16 15  1  0  0  0  0
 11  5  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 31 27  2  0  0  0  0
M  END
>  <Mol_ID> (502)
1836

>  <Formula> (502)
C22H17F2N5OS

>  <MolWeight> (502)
437.4650864

>  <Cat> (502)
S3722

>  <Name> (502)
Isavuconazole

>  <Synonyms> (502)
BAL-4815, RO-0094815

>  <Target> (502)
Antifection

>  <Form> (502)
free base

>  <CAS> (502)
241479-67-4

>  <URL> (502)
http://www.selleckchem.com/products/isavuconazole.html

$$$$
S3724 Velpatasvir.cdx
csChFnd80/01212114072D

 65 73  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   10.8239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   10.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (503)
1838

>  <Formula> (503)
C49H54N8O8

>  <MolWeight> (503)
883.00186

>  <Cat> (503)
S3724

>  <Name> (503)
Velpatasvir

>  <Synonyms> (503)
GS-5816

>  <Target> (503)
NS5A

>  <Form> (503)
free base

>  <CAS> (503)
1377049-84-7

>  <URL> (503)
http://www.selleckchem.com/products/velpatasvir.html

$$$$
S3746 Lumefantrine.cdx
csChFnd80/01212114072D

 35 38  0  0  0  0  0  0  0  0999 V2000
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  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  7  1  2  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
  2  5  1  0  0  0  0
 10  3  1  0  0  0  0
  5  4  2  0  0  0  0
 12  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
  6 11  2  0  0  0  0
 15  7  1  0  0  0  0
 14  8  1  0  0  0  0
 20  8  1  0  0  0  0
 18  9  2  0  0  0  0
 13 10  2  0  0  0  0
 11 13  1  0  0  0  0
 17 12  2  0  0  0  0
 21 13  1  0  0  0  0
 16 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 22 17  1  0  0  0  0
 18 17  1  0  0  0  0
 19 27  2  0  0  0  0
 23 19  1  0  0  0  0
 26 19  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 31 28  1  0  0  0  0
 30 29  1  0  0  0  0
 33 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (504)
1841

>  <Formula> (504)
C30H32Cl3NO

>  <MolWeight> (504)
528.94018

>  <Cat> (504)
S3746

>  <Name> (504)
Lumefantrine

>  <Synonyms> (504)
benflumetol

>  <Target> (504)
Antifection

>  <Form> (504)
free base

>  <CAS> (504)
82186-77-4

>  <URL> (504)
http://www.selleckchem.com/products/lumefantrine.html

$$$$
S3689 Ethidium bromide.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8585    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 19  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (505)
1843

>  <Formula> (505)
C21H20BrN3

>  <MolWeight> (505)
394.3076

>  <Cat> (505)
S3689

>  <Name> (505)
Ethidium bromide

>  <Synonyms> (505)
Homidium bromide, EtBr, EB

>  <Target> (505)
Others

>  <Form> (505)
bromide

>  <CAS> (505)
1239-45-8

>  <URL> (505)
http://www.selleckchem.com/products/ethidium-bromide.html

$$$$
S3707 Ethopabate.cdx
csChFnd80/01212114072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    5.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    5.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (506)
1845

>  <Formula> (506)
C12H15NO4

>  <MolWeight> (506)
237.2518

>  <Cat> (506)
S3707

>  <Name> (506)
Ethopabate

>  <Synonyms> (506)
Ethyl pabate

>  <Target> (506)
Antifection

>  <Form> (506)
free base

>  <CAS> (506)
21704

>  <URL> (506)
http://www.selleckchem.com/products/ethopabate.html

$$$$
S3708 Sulfachloropyridazine.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (507)
1846

>  <Formula> (507)
C10H9ClN4O2S

>  <MolWeight> (507)
284.72206

>  <Cat> (507)
S3708

>  <Name> (507)
Sulfachloropyridazine

>  <Synonyms> (507)
N/A

>  <Target> (507)
Antifection

>  <Form> (507)
free base

>  <CAS> (507)
80-32-0

>  <URL> (507)
http://www.selleckchem.com/products/sulfachloropyridazine.html

$$$$
S3709 Furagin.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3854    2.7360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642    1.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    3.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    3.2831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    2.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    4.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922    2.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0809    2.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1990    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7669    4.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1548    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7112    2.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8548    5.4639    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.1546    6.6766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544    5.4639    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (508)
1847

>  <Formula> (508)
C10H8N4O5

>  <MolWeight> (508)
264.19432

>  <Cat> (508)
S3709

>  <Name> (508)
Furagin

>  <Synonyms> (508)
NF-416, F-35, Akritoin, Furazidin, Furazidine

>  <Target> (508)
Antifection

>  <Form> (508)
free base

>  <CAS> (508)
1672-88-4

>  <URL> (508)
http://www.selleckchem.com/products/furagin.html

$$$$
S3712 Tulathromycin A.cdx
csChFnd80/01212114072D

 58 60  0  0  0  0  0  0  0  0999 V2000
   11.7666    2.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1667    4.9999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7332    8.4499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7332    4.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    4.6833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9666    4.2833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9665    1.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3500    2.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3500    4.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7332    7.0499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5833    4.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6166    1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1500    2.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1999    1.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4166    3.2667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3500    7.0833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5833    6.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    8.4499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7666    3.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4666    5.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5833    9.1667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5000    1.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1667    6.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1500    3.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499    1.6832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3832    1.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    6.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9665    4.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9666    2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    6.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9665    0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0667    8.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1500    7.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8666    5.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9666    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1833    8.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    1.5166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7333    4.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    6.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5833   10.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3832    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5833    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9665    5.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5500    8.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9167    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6999    7.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2499    1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8644    9.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1447    5.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9835    8.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    5.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 12  1  1  0  0  0  0
 19  1  1  0  0  0  0
  1 54  1  1  0  0  0
  2  9  1  0  0  0  0
  6  2  1  0  0  0  0
  2 23  1  1  0  0  0
  3 21  1  0  0  0  0
 34  3  1  0  0  0  0
 10  3  1  0  0  0  0
  4  6  1  0  0  0  0
 11  4  1  0  0  0  0
 27  4  2  0  0  0  0
  5 20  1  0  0  0  0
  5 30  1  6  0  0  0
 37  5  1  0  0  0  0
 15  5  1  0  0  0  0
  6 38  1  1  0  0  0
 13  7  1  0  0  0  0
  7 31  1  1  0  0  0
  8 12  1  1  0  0  0
  9  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 41  1  6  0  0  0
 10 17  1  0  0  0  0
 10 35  1  6  0  0  0
 20 11  1  0  0  0  0
 13 26  1  6  0  0  0
 13 24  1  0  0  0  0
 29 14  1  0  0  0  0
 14 32  1  6  0  0  0
 14 42  1  1  0  0  0
 15 25  1  0  0  0  0
 15 36  1  1  0  0  0
 16 23  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 21 18  1  0  0  0  0
 28 19  1  0  0  0  0
 20 43  1  1  0  0  0
 21 44  1  1  0  0  0
 22 33  1  0  0  0  0
 25 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 47  1  6  0  0  0
 45 26  1  0  0  0  0
 46 26  1  0  0  0  0
 28 48  1  6  0  0  0
 40 29  1  0  0  0  0
 33 40  1  0  0  0  0
 39 34  1  0  0  0  0
 50 35  1  0  0  0  0
 49 39  1  0  0  0  0
 40 51  1  1  0  0  0
 53 43  1  0  0  0  0
 52 49  1  0  0  0  0
  3 55  1  6  0  0  0
 10 56  1  0  0  0  0
 52 57  1  0  0  0  0
 16 58  1  1  0  0  0
M  END
>  <Mol_ID> (509)
1850

>  <Formula> (509)
C41H79N3O12

>  <MolWeight> (509)
806.07886

>  <Cat> (509)
S3712

>  <Name> (509)
Tulathromycin A

>  <Synonyms> (509)
N/A

>  <Target> (509)
Antifection

>  <Form> (509)
free base

>  <CAS> (509)
217500-96-4

>  <URL> (509)
http://www.selleckchem.com/products/tulathromycin-a.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/01212114072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (510)
1852

>  <Formula> (510)
C6H14ClNO5

>  <MolWeight> (510)
215.63206

>  <Cat> (510)
S3694

>  <Name> (510)
Glucosamine hydrochloride

>  <Synonyms> (510)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (510)
Others

>  <Form> (510)
hydrochloride

>  <CAS> (510)
66-84-2

>  <URL> (510)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/01212114072D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.0596    2.7156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3507    4.0850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7430    4.2313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    2.0156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0596    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    5.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    6.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445    4.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5384    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    5.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5430    4.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430    3.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    6.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7554    4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    6.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430    7.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4430    7.8686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430    9.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8430   10.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   11.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    9.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0554   10.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    5.9223    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6652    7.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    8.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    8.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479    7.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    5.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    9.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0949    0.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 20 21  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  1  0  0  0
  3 12  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 28 31  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 36  1  0  0  0  0
 32 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 37  1  0  0  0  0
  9 27  1  0  0  0  0
  1 38  1  1  0  0  0
  5 39  1  1  0  0  0
M  END
>  <Mol_ID> (511)
1853

>  <Formula> (511)
C27H45N5O5

>  <MolWeight> (511)
519.6767

>  <Cat> (511)
S3733

>  <Name> (511)
Boceprevir

>  <Synonyms> (511)
N/A

>  <Target> (511)
hepatitis C virus (HCV) protease

>  <Form> (511)
free base

>  <CAS> (511)
394730-60-0

>  <URL> (511)
http://www.selleckchem.com/products/boceprevir.html

$$$$
S3679 Flavanone.cdx
csChFnd80/01212114072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (512)
1854

>  <Formula> (512)
C15H12O2

>  <MolWeight> (512)
224.25458

>  <Cat> (512)
S3679

>  <Name> (512)
Flavanone

>  <Synonyms> (512)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (512)
Others

>  <Form> (512)
free base

>  <CAS> (512)
487-26-3

>  <URL> (512)
http://www.selleckchem.com/products/flavanone.html

$$$$
S3750 Sodium benzoate.cdx
csChFnd80/01212114072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2300    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    4.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    4.8855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    4.9819    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (513)
1856

>  <Formula> (513)
C7H5NaO2

>  <MolWeight> (513)
144.10317

>  <Cat> (513)
S3750

>  <Name> (513)
Sodium benzoate

>  <Synonyms> (513)
Benzoic acid sodium salt

>  <Target> (513)
Antifection

>  <Form> (513)
sodium salt

>  <CAS> (513)
532-32-1

>  <URL> (513)
http://www.selleckchem.com/products/sodium-benzoate.html

$$$$
Rotenone.cdx
csChFnd80/01212114072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    7.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    8.5325    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6669    8.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (514)
1861

>  <Formula> (514)
C23H22O6

>  <MolWeight> (514)
394.41718

>  <Cat> (514)
S2348

>  <Name> (514)
Rotenone (Barbasco)

>  <Synonyms> (514)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (514)
Antifection

>  <Form> (514)
free base

>  <CAS> (514)
83-79-4

>  <URL> (514)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/01212114072D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    8.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (515)
1863

>  <Formula> (515)
C40H54N4O10S

>  <MolWeight> (515)
782.94256

>  <Cat> (515)
S3751

>  <Name> (515)
Quinidine sulfate

>  <Synonyms> (515)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (515)
sodium channels

>  <Form> (515)
sulfate dihydrate

>  <CAS> (515)
6591-63-5

>  <URL> (515)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
S3741 Benznidazole.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9726    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    3.6202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    4.6102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.6010    2.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    0.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8093    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    2.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0238    3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2352    1.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357    4.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4479    3.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (516)
1865

>  <Formula> (516)
C12H12N4O3

>  <MolWeight> (516)
260.24868

>  <Cat> (516)
S3741

>  <Name> (516)
Benznidazole

>  <Synonyms> (516)
Radanil

>  <Target> (516)
Antifection

>  <Form> (516)
free base

>  <CAS> (516)
22994-85-0

>  <URL> (516)
http://www.selleckchem.com/products/benznidazole.html

$$$$
Cinchonine.cdx
csChFnd80/01212114072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (517)
1867

>  <Formula> (517)
C19H22N2O

>  <MolWeight> (517)
294.39078

>  <Cat> (517)
S2283

>  <Synonyms> (517)
N/A

>  <Target> (517)
Others

>  <Form> (517)
free base

>  <CAS> (517)
118-10-5

>  <URL> (517)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S3643 Amitraz.cdx
csChFnd80/01212114072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6464    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    2.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    4.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    2.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    2.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    2.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    2.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9209    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1252    4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5613    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (518)
1871

>  <Formula> (518)
C19H23N3

>  <MolWeight> (518)
293.40602

>  <Cat> (518)
S3643

>  <Name> (518)
Amitraz

>  <Synonyms> (518)
NSC 324552

>  <Target> (518)
¦Á2 adrenergic receptor

>  <Form> (518)
free base

>  <CAS> (518)
33089-61-1

>  <URL> (518)
http://www.selleckchem.com/products/amitraz.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (519)
1872

>  <Formula> (519)
C9H8O3

>  <MolWeight> (519)
164.15802

>  <Cat> (519)
S4759

>  <Name> (519)
p-Coumaric Acid

>  <Synonyms> (519)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (519)
Antifection

>  <Form> (519)
free base

>  <CAS> (519)
501-98-4

>  <URL> (519)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/01212114072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (520)
1879

>  <Formula> (520)
C15H12O4

>  <MolWeight> (520)
256.25338

>  <Cat> (520)
S3941

>  <Name> (520)
Pinocembrin

>  <Synonyms> (520)
Pinocembrin

>  <Target> (520)
Antifection

>  <Form> (520)
free base

>  <CAS> (520)
480-39-7

>  <URL> (520)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/01212114072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    6.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (521)
1894

>  <Formula> (521)
C24H32O6

>  <MolWeight> (521)
416.50728

>  <Cat> (521)
S3822

>  <Name> (521)
Schisandrin A

>  <Synonyms> (521)
Deoxyschizandrin, Wuweizisu A

>  <Target> (521)
AdipoR2

>  <Form> (521)
free base

>  <CAS> (521)
61281-38-7

>  <URL> (521)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/01212114072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    4.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    2.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    4.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5845    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391    4.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4782    6.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7969    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4068    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    4.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 18 14  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 25 28  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (522)
1897

>  <Formula> (522)
C22H22O10

>  <MolWeight> (522)
446.40408

>  <Cat> (522)
S3825

>  <Name> (522)
Glycitin

>  <Synonyms> (522)
Glycitein-7-¦Â-O-glucoside

>  <Target> (522)
Others

>  <Form> (522)
free base

>  <CAS> (522)
40246-10-4

>  <URL> (522)
http://www.selleckchem.com/products/glycitin.html

$$$$
S3826 Hydroxytyrosol.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6525    3.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4426    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    4.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (523)
1898

>  <Formula> (523)
C8H10O3

>  <MolWeight> (523)
154.1632

>  <Cat> (523)
S3826

>  <Name> (523)
Hydroxytyrosol

>  <Synonyms> (523)
3-Hydroxytyrosol; 3,4-dihydroxyphenylethanol; Dihydroxyphenylethanol

>  <Target> (523)
Others

>  <Form> (523)
free base

>  <CAS> (523)
10597-60-1

>  <URL> (523)
http://www.selleckchem.com/products/hydroxytyrosol.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/01212114072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (524)
1901

>  <Formula> (524)
C15H20O2

>  <MolWeight> (524)
232.3181

>  <Cat> (524)
S3829

>  <Name> (524)
Isoalantolactone

>  <Synonyms> (524)
N/A

>  <Target> (524)
Others

>  <CAS> (524)
470-17-7

>  <URL> (524)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/01212114072D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (525)
1902

>  <Formula> (525)
C30H18O10

>  <MolWeight> (525)
538.45792

>  <Cat> (525)
S3833

>  <Name> (525)
Amentoflavone

>  <Synonyms> (525)
Didemethyl Ginkgetin

>  <Target> (525)
Others

>  <Form> (525)
free base

>  <CAS> (525)
1617-53-4

>  <URL> (525)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3838 Carnosic acid.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0439    4.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8345    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.4901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0439    5.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8345    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    4.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    6.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064    4.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972    6.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    2.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    4.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    2.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (526)
1906

>  <Formula> (526)
C20H28O4

>  <MolWeight> (526)
332.43392

>  <Cat> (526)
S3838

>  <Name> (526)
Carnosic acid

>  <Synonyms> (526)
salvin

>  <Target> (526)
Others

>  <Form> (526)
free base

>  <CAS> (526)
639426

>  <URL> (526)
http://www.selleckchem.com/products/carnosic-acid.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/01212114072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    6.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    5.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2709    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9960    0.6495    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (527)
1917

>  <Formula> (527)
C28H35KO10

>  <MolWeight> (527)
570.6698

>  <Cat> (527)
S3774

>  <Name> (527)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (527)
N/A

>  <Target> (527)
Immunology & Inflammation

>  <Form> (527)
potassium salt

>  <CAS> (527)
76958-99-1

>  <URL> (527)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
S3764 Isoferulic Acid.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8451    3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7407    3.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (528)
1924

>  <Formula> (528)
C10H10O4

>  <MolWeight> (528)
194.184

>  <Cat> (528)
S3764

>  <Name> (528)
Isoferulic Acid

>  <Synonyms> (528)
Hesperetic acid, Hesperetate, Isoferulate

>  <Target> (528)
Others

>  <Form> (528)
free base

>  <CAS> (528)
537-73-5

>  <URL> (528)
http://www.selleckchem.com/products/isoferulic-acid.html

$$$$
S3777 Gentiopicroside.cdx
csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
 15 26  1  6  0  0  0
M  END
>  <Mol_ID> (529)
1925

>  <Formula> (529)
C16H20O9

>  <MolWeight> (529)
356.3246

>  <Cat> (529)
S3777

>  <Name> (529)
Gentiopicroside

>  <Synonyms> (529)
Gentiopicrin

>  <Target> (529)
CYP2A6,CYP2E1

>  <Form> (529)
free base

>  <CAS> (529)
20831-76-9

>  <URL> (529)
http://www.selleckchem.com/products/gentiopicroside.html

$$$$
S3786 Glabridin.cdx
csChFnd80/01212114072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.8248    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    4.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0347    0.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2747    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    4.8474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6995    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    4.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    5.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    3.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9144    7.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3392    7.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (530)
1929

>  <Formula> (530)
C20H20O4

>  <MolWeight> (530)
324.3704

>  <Cat> (530)
S3786

>  <Name> (530)
Glabridin

>  <Synonyms> (530)
Q-100692, KB-289522, LS-176045

>  <Target> (530)
PPAR¦Ã,¦Á1¦Â2¦Ã2,¦Á1¦Â3¦Ã2,¦Á1¦Â2,¦Á1¦Â1¦Ã2

>  <Form> (530)
free base

>  <CAS> (530)
59870-68-7

>  <URL> (530)
http://www.selleckchem.com/products/glabridin.html

$$$$
S3787 Picroside I.cdx
csChFnd80/01212114072D

 38 42  0  0  0  0  0  0  0  0999 V2000
   15.8873    5.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7069    6.9896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5571    6.2863    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2798    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5998    4.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8844    8.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5571    7.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    5.5857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3143    9.4475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    8.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    4.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261    6.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468    7.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1282    3.4866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9238    4.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9297    1.4027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6991    2.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4900    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7022    4.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7052    9.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6426    3.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3406    2.7866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  6  0  0  0
  6  9  1  6  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  6  0  0  0
  8 11  1  6  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  1  0  0  0
 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  0  0  0  0
  5 27  1  0  0  0  0
 14 28  1  6  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (531)
1930

>  <Formula> (531)
C24H28O11

>  <MolWeight> (531)
492.47252

>  <Cat> (531)
S3787

>  <Name> (531)
Picroside I

>  <Synonyms> (531)
6'-Cinnamoylcatalpol

>  <Target> (531)
Antifection

>  <Form> (531)
free base

>  <CAS> (531)
27409-30-9

>  <URL> (531)
http://www.selleckchem.com/products/picroside-i.html

$$$$
S3911 Veratramine.cdx
csChFnd80/01212114072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0383    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1191    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0383    3.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178    7.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (532)
1932

>  <Formula> (532)
C27H39NO2

>  <MolWeight> (532)
409.60406

>  <Cat> (532)
S3911

>  <Name> (532)
Veratramine

>  <Synonyms> (532)
NSC 17821, NSC 23880

>  <Target> (532)
Sodium Channel

>  <Form> (532)
free base

>  <CAS> (532)
60-70-8

>  <URL> (532)
http://www.selleckchem.com/products/veratramine.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/01212114072D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    6.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    6.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (533)
1933

>  <Formula> (533)
C18H21NO4

>  <MolWeight> (533)
315.36364

>  <Cat> (533)
S3912

>  <Name> (533)
Cephalotaxine

>  <Synonyms> (533)
N/A

>  <Target> (533)
Others

>  <Form> (533)
free base

>  <CAS> (533)
24316-19-6

>  <URL> (533)
http://www.selleckchem.com/products/cephalotaxine.html

$$$$
S3754 4-Hydroxybenzoic acid.cdx
csChFnd80/01212114072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2303    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    5.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    3.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4468    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0219    6.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (534)
1939

>  <Formula> (534)
C7H6O3

>  <MolWeight> (534)
138.12074

>  <Cat> (534)
S3754

>  <Name> (534)
4-Hydroxybenzoic acid

>  <Synonyms> (534)
p-hydroxybenzoic acid, PHBA, para-Hydroxybenzoic acid, 4-hydroxybenzoate

>  <Target> (534)
Others

>  <Form> (534)
free base

>  <CAS> (534)
99-96-7

>  <URL> (534)
http://www.selleckchem.com/products/4-hydroxybenzoic-acid.html

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/01212114072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.7417    5.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    5.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1650    3.8724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5849    6.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    7.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    4.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    2.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872    3.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7670    7.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    7.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623    1.6064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4829    2.0314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0163    7.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    9.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7178    0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    1.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 17  1  6  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (535)
1941

>  <Formula> (535)
C10H12N4O4

>  <MolWeight> (535)
252.22668

>  <Cat> (535)
S3757

>  <Name> (535)
2'-Deoxyinosine

>  <Synonyms> (535)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (535)
Others

>  <Form> (535)
free base

>  <CAS> (535)
890-38-0

>  <URL> (535)
http://www.selleckchem.com/products/2-deoxyinosine.html

$$$$
S3848 Hydroxytyrosol Acetate.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (536)
1945

>  <Formula> (536)
C10H12O4

>  <MolWeight> (536)
196.19988

>  <Cat> (536)
S3848

>  <Name> (536)
Hydroxytyrosol Acetate

>  <Synonyms> (536)
HTy-Ac

>  <Target> (536)
Others

>  <Form> (536)
free base

>  <CAS> (536)
69039-02-7

>  <URL> (536)
http://www.selleckchem.com/products/hydroxytyrosol-acetate.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/01212114072D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.0513    4.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4356    4.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7071    3.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3133    5.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478    3.2067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3077    5.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.3267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3503    2.6905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7139    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971    5.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    3.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6921    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    3.6720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0100    4.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2159    4.1022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4036    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5502    0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6003    1.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0733    5.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  6  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 10  1  6  0  0  0
  9 26  1  0  0  0  0
 10 17  2  0  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  6  0  0  0
 18 19  1  1  0  0  0
 19 24  2  0  0  0  0
  2 27  1  1  0  0  0
M  CFW  22 BOND_GSTEREO 5
M  END
>  <Mol_ID> (537)
1946

>  <Formula> (537)
C19H22O6

>  <MolWeight> (537)
346.37438

>  <Cat> (537)
S4766

>  <Name> (537)
Gibberellic acid

>  <Synonyms> (537)
Gibberellin, Gibberellin A3, GA3

>  <Target> (537)
Others

>  <Form> (537)
free base

>  <CAS> (537)
28281

>  <URL> (537)
http://www.selleckchem.com/products/gibberellic-acid.html

$$$$
S3948 Spermine.cdx
csChFnd80/01212114072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (538)
1947

>  <Formula> (538)
C10H26N4

>  <MolWeight> (538)
202.34024

>  <Cat> (538)
S3948

>  <Name> (538)
Spermine

>  <Synonyms> (538)
4,9-Diaza-1,12-dodecanediamine

>  <Target> (538)
Others

>  <Form> (538)
free base

>  <CAS> (538)
71-44-3

>  <URL> (538)
http://www.selleckchem.com/products/spermine.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/01212114072D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (539)
1950

>  <Formula> (539)
C3H6N2O2

>  <MolWeight> (539)
102.09194

>  <Cat> (539)
S3945

>  <Name> (539)
L-Cycloserine

>  <Synonyms> (539)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (539)
3-ketodihydrosphingosine synthetase

>  <Form> (539)
free base

>  <CAS> (539)
339-72-0

>  <URL> (539)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3979 Zinc Undecylenate.cdx
csChFnd80/01212114072D

 27 24  0  0  0  0  0  0  0  0999 V2000
   14.4179    1.7498    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
   13.3505    3.0039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1744    3.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1744    5.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7272    3.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    3.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805    3.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0570    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    3.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    3.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1638    0.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9284    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1638    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7166    0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    0.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465    0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    0.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (540)
1951

>  <Formula> (540)
C22H38O4Zn

>  <MolWeight> (540)
431.92472

>  <Cat> (540)
S3979

>  <Name> (540)
Zinc Undecylenate

>  <Synonyms> (540)
Zinc diundec-10-enoate, Zinc 10-undecenoate

>  <Target> (540)
Antifection

>  <Form> (540)
zinc salt

>  <CAS> (540)
557-08-4

>  <URL> (540)
http://www.selleckchem.com/products/zinc-undecylenate.html

$$$$
S3885 Pyrogallol.cdx
csChFnd80/01212114072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4213    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (541)
1954

>  <Formula> (541)
C6H6O3

>  <MolWeight> (541)
126.11004

>  <Cat> (541)
S3885

>  <Name> (541)
Pyrogallol

>  <Synonyms> (541)
1,2,3-trihydroxybenzene

>  <Target> (541)
ROS

>  <Form> (541)
free base

>  <CAS> (541)
87-66-1

>  <URL> (541)
http://www.selleckchem.com/products/pyrogallol.html

$$$$
S3886 Quinic acid.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6494    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1374    4.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264    3.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5178    5.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    5.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2271    3.5126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    4.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
  9 10  1  0  0  0  0
 10 13  1  6  0  0  0
M  END
>  <Mol_ID> (542)
1955

>  <Formula> (542)
C7H12O6

>  <MolWeight> (542)
192.16658

>  <Cat> (542)
S3886

>  <Name> (542)
Quinic acid

>  <Synonyms> (542)
Chinic acid, Kinic acid

>  <Target> (542)
Others

>  <Form> (542)
free base

>  <CAS> (542)
77-95-2

>  <URL> (542)
http://www.selleckchem.com/products/quinic-acid.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/01212114072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (543)
1956

>  <Formula> (543)
C6H14O6

>  <MolWeight> (543)
182.17176

>  <Cat> (543)
S3887

>  <Name> (543)
L-Rhamnose monohydrate

>  <Synonyms> (543)
6-deoxy-L-mannose monohydrate

>  <Target> (543)
Others

>  <Form> (543)
hydrate

>  <CAS> (543)
6155-35-7

>  <URL> (543)
http://www.selleckchem.com/products/l-rhamnose-monohydrate.html

$$$$
S3889 Arteether.cdx
csChFnd80/01212114072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    3.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2415    7.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    4.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    4.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    9.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (544)
1958

>  <Formula> (544)
C17H28O5

>  <MolWeight> (544)
312.40122

>  <Cat> (544)
S3889

>  <Name> (544)
Arteether

>  <Synonyms> (544)
N/A

>  <Target> (544)
Others

>  <Form> (544)
free base

>  <CAS> (544)
75887-54-6

>  <URL> (544)
http://www.selleckchem.com/products/arteether.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/01212114072D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (545)
1960

>  <Formula> (545)
C11H6O3

>  <MolWeight> (545)
186.16354

>  <Cat> (545)
S3892

>  <Name> (545)
Isopsoralen

>  <Synonyms> (545)
angelicin

>  <Target> (545)
Immunology & Inflammation related

>  <Form> (545)
free base

>  <CAS> (545)
523-50-2

>  <URL> (545)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/01212114072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (546)
1963

>  <Formula> (546)
C16H14O4

>  <MolWeight> (546)
270.27996

>  <Cat> (546)
S3875

>  <Name> (546)
Alpinetin

>  <Synonyms> (546)
N/A

>  <Target> (546)
Others

>  <Form> (546)
free base

>  <CAS> (546)
36052-37-6

>  <URL> (546)
http://www.selleckchem.com/products/alpinetin.html

$$$$
S3877 Lysionotin.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    6.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6976    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9100    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9109    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6987    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  2  0  0  0  0
  9  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
 10  7  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  2  0  0  0  0
 19 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (547)
1964

>  <Formula> (547)
C18H16O7

>  <MolWeight> (547)
344.31544

>  <Cat> (547)
S3877

>  <Name> (547)
Lysionotin

>  <Synonyms> (547)
N/A

>  <Target> (547)
Immunology & Inflammation related

>  <Form> (547)
free base

>  <CAS> (547)
152743-19-6

>  <URL> (547)
http://www.selleckchem.com/products/lysionotin.html

$$$$
S3883 Protopine.cdx
csChFnd80/01212114072D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.5804    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5804    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211    3.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247    1.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    4.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6425    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4301    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    3.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9740    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7945    5.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2177    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  1  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 13 25  2  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <Mol_ID> (548)
1967

>  <Formula> (548)
C20H19NO5

>  <MolWeight> (548)
353.36856

>  <Cat> (548)
S3883

>  <Name> (548)
Protopine

>  <Synonyms> (548)
Corydinine, Fumarine, Biflorine, Macleyine

>  <Target> (548)
Calcium channel/Histamine Receptor

>  <Form> (548)
free base

>  <CAS> (548)
130-86-9

>  <URL> (548)
http://www.selleckchem.com/products/protopine.html

$$$$
S3800 Lycorine hydrochloride.cdx
csChFnd80/01212114072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7871    2.8003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9973    2.0984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5771    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    4.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9973    0.7019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5771    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    4.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5624    4.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    2.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226    0.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8720    2.5745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  1  0  0  0
  9 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (549)
1969

>  <Formula> (549)
C16H18ClNO4

>  <MolWeight> (549)
323.77142

>  <Cat> (549)
S3800

>  <Name> (549)
Lycorine hydrochloride

>  <Synonyms> (549)
Galanthidine hydrochloride, Amarylline hydrochloride, Narcissine hydrochloride, Licorine hydrochlorid

>  <Target> (549)
HCV proteases

>  <Form> (549)
hydrochloride

>  <CAS> (549)
2188-68-3

>  <URL> (549)
http://www.selleckchem.com/products/lycorine-hydrochloride.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/01212114072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (550)
1970

>  <Formula> (550)
C7H8ClNO2

>  <MolWeight> (550)
173.59692

>  <Cat> (550)
S3802

>  <Name> (550)
Trigonelline Hydrochloride

>  <Synonyms> (550)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (550)
Others

>  <Form> (550)
chloride

>  <CAS> (550)
6138-41-6

>  <URL> (550)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/01212114072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (551)
1972

>  <Formula> (551)
C24H26O6

>  <MolWeight> (551)
410.45964

>  <Cat> (551)
S3804

>  <Name> (551)
Alpha-Mangostin

>  <Synonyms> (551)
N/A

>  <Target> (551)
Others

>  <Form> (551)
free base

>  <CAS> (551)
1551491

>  <URL> (551)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (552)
1973

>  <Formula> (552)
C20H28O4

>  <MolWeight> (552)
332.43392

>  <Cat> (552)
S3807

>  <Name> (552)
Dehydroandrographolide

>  <Synonyms> (552)
N/A

>  <Target> (552)
Others

>  <Form> (552)
free base

>  <CAS> (552)
134418-28-3

>  <URL> (552)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3919 Hederacoside C.cdx
csChFnd80/01212114072D

 88 97  0  0  0  0  0  0  0  0999 V2000
   16.9748   15.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7467   16.3117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9748   14.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1172   14.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1418   16.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5428   15.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7467   17.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7467   13.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0926   13.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3945   15.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1418   17.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5428   14.2970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3512   16.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748   18.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3579   13.0321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3512   13.5604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6410   12.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1847   15.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2625   19.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6628   19.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5912   11.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4633   13.9532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1847   14.2970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3512   12.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3637   15.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9298   11.2140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7652   13.4129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5707   15.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931   13.5604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1847   11.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1144    9.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9739   12.0985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8954   14.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931   12.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8016   14.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931   14.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4037    9.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2882   11.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8016   11.5089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5856   13.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8461    7.7994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5856   12.1843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1013   10.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5140   10.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0355    6.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2831    7.5907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3449   11.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    9.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5146    5.4781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.7622    6.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.1676    8.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3500   12.4056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.9269    5.1956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6055    4.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1625    5.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113   11.9510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5833   13.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6519    3.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1214    3.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   10.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   12.8108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5272   14.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0766    3.4146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7090    9.6788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2499   14.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6529   12.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2311    4.1144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1871    1.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286    8.2786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3825   10.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   15.1202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4347    3.5865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.0962    5.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4152    1.3756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9846    7.3083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3551    7.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    9.1259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.5822    2.1860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.6141    4.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4398    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    7.7381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3162    5.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8349    1.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6262    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8080   14.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1721   12.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702   10.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 86  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
 15  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  1  0  0  0
 18 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 23 29  1  0  0  0  0
 23 87  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  0  0  0  0
 34 88  1  6  0  0  0
 35 40  1  0  0  0  0
 41 37  1  1  0  0  0
 39 42  1  0  0  0  0
 39 43  1  6  0  0  0
 39 44  1  1  0  0  0
 40 42  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  1  0  0  0
 43 48  1  0  0  0  0
 45 49  1  0  0  0  0
 46 50  1  0  0  0  0
 46 51  1  6  0  0  0
 47 52  1  0  0  0  0
 49 53  1  0  0  0  0
 49 54  1  1  0  0  0
 50 55  1  1  0  0  0
 50 53  1  0  0  0  0
 52 56  1  0  0  0  0
 52 57  1  1  0  0  0
 53 58  1  6  0  0  0
 54 59  1  0  0  0  0
 56 60  1  6  0  0  0
 56 61  1  0  0  0  0
 57 62  1  0  0  0  0
 63 58  1  1  0  0  0
 60 64  1  0  0  0  0
 61 65  1  0  0  0  0
 61 66  1  1  0  0  0
 62 65  1  0  0  0  0
 63 67  1  0  0  0  0
 63 68  1  0  0  0  0
 64 69  1  0  0  0  0
 64 70  1  1  0  0  0
 65 71  1  1  0  0  0
 67 72  1  0  0  0  0
 67 73  1  6  0  0  0
 68 74  1  0  0  0  0
 69 75  1  0  0  0  0
 69 76  1  6  0  0  0
 70 77  1  0  0  0  0
 72 78  1  0  0  0  0
 72 79  1  6  0  0  0
 74 80  1  6  0  0  0
 74 78  1  0  0  0  0
 75 81  1  0  0  0  0
 75 82  1  6  0  0  0
 77 83  1  6  0  0  0
 77 81  1  0  0  0  0
 78 84  1  1  0  0  0
 81 85  1  1  0  0  0
M  END
>  <Mol_ID> (553)
1979

>  <Formula> (553)
C59H96O26

>  <MolWeight> (553)
1221.37794

>  <Cat> (553)
S3919

>  <Name> (553)
Hederacoside C

>  <Synonyms> (553)
Kalopanaxsaponin B

>  <Target> (553)
Others

>  <Form> (553)
free base

>  <CAS> (553)
14216-03-6

>  <URL> (553)
http://www.selleckchem.com/products/hederacoside-c.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/01212114072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (554)
1981

>  <Formula> (554)
C15H26O

>  <MolWeight> (554)
222.36634

>  <Cat> (554)
S3778

>  <Name> (554)
Patchouli alcohol

>  <Synonyms> (554)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (554)
Immunology & Inflammation related

>  <Form> (554)
free base

>  <CAS> (554)
5986-55-0

>  <URL> (554)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3789 Tiglic acid.cdx
csChFnd80/01212114072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (555)
1983

>  <Formula> (555)
C5H8O2

>  <MolWeight> (555)
100.11582

>  <Cat> (555)
S3789

>  <Name> (555)
Tiglic acid

>  <Synonyms> (555)
Cevadic acid, Sabadillic acid, Tiglinic acid

>  <Target> (555)
Others

>  <Form> (555)
free base

>  <CAS> (555)
80-59-1

>  <URL> (555)
http://www.selleckchem.com/products/tiglic-acid.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (556)
1984

>  <Formula> (556)
C8H8O5

>  <MolWeight> (556)
184.14612

>  <Cat> (556)
S3790

>  <Name> (556)
Methyl gallate

>  <Synonyms> (556)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (556)
Immunology & Inflammation related

>  <Form> (556)
free base

>  <CAS> (556)
99-24-1

>  <URL> (556)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3795 Phloretic acid.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6482    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8607    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094    2.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    4.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (557)
1987

>  <Formula> (557)
C9H10O3

>  <MolWeight> (557)
166.1739

>  <Cat> (557)
S3795

>  <Name> (557)
Phloretic acid

>  <Synonyms> (557)
Desaminotyrosine, Hydro-p-coumaric acid, Phloretate, 3-(4-Hydroxyphenyl)propanoic acid

>  <Target> (557)
Others

>  <Form> (557)
free base

>  <CAS> (557)
501-97-3

>  <URL> (557)
http://www.selleckchem.com/products/phloretic-acid.html

$$$$
S3797 Helicide.cdx
csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  6  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (558)
1989

>  <Formula> (558)
C13H16O7

>  <MolWeight> (558)
284.26194

>  <Cat> (558)
S3797

>  <Name> (558)
Helicide

>  <Synonyms> (558)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (558)
Others

>  <Form> (558)
free base

>  <CAS> (558)
80154-34-3

>  <URL> (558)
http://www.selleckchem.com/products/helicide.html

$$$$
S3765 Picroside II.cdx
csChFnd80/01212114072D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.4409    5.8897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2212    7.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    6.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8450    5.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992    4.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    8.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0601    7.6958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8484    5.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2705    3.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    9.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    3.4960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0934    8.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4244   11.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4342    9.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7564    7.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198    1.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8409    1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4377    8.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7665    6.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0012    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1114    6.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7874    8.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    5.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1165    5.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1142   10.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2286    4.9051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    9.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  6  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 16 12  1  1  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  1  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 28 33  1  6  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
  3 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (559)
1994

>  <Formula> (559)
C23H28O13

>  <MolWeight> (559)
512.46062

>  <Cat> (559)
S3765

>  <Name> (559)
Picroside II

>  <Synonyms> (559)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (559)
Immunology & Inflammation related

>  <Form> (559)
free base

>  <CAS> (559)
39012-20-9

>  <URL> (559)
http://www.selleckchem.com/products/picroside-ii.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/01212114072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (560)
1996

>  <Formula> (560)
C22H18O10

>  <MolWeight> (560)
442.37232

>  <Cat> (560)
S3925

>  <Name> (560)
(-)-Epicatechin gallate

>  <Synonyms> (560)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (560)
Others

>  <Form> (560)
free base

>  <CAS> (560)
1257-08-5

>  <URL> (560)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/01212114072D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 22  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 30 32  1  0  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (561)
1997

>  <Formula> (561)
C27H34O11

>  <MolWeight> (561)
534.55226

>  <Cat> (561)
S3926

>  <Name> (561)
Forsythin

>  <Synonyms> (561)
Phillyrin

>  <Target> (561)
Others

>  <Form> (561)
free base

>  <CAS> (561)
487-41-2

>  <URL> (561)
http://www.selleckchem.com/products/forsythin.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/01212114072D

 44 38  0  0  0  0  0  0  0  0999 V2000
   10.7110    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7110    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9235    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1359    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7232    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7206    7.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9330    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3291    7.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6134    7.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6034    6.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9972    5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7885    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9999    2.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1259    2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    0.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    1.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9973    5.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6058    6.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    5.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    9.7786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4986   -0.5886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0986   -0.5886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
  7  9  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (562)
2004

>  <Formula> (562)
C28H62Cl8N8

>  <MolWeight> (562)
794.46948

>  <Cat> (562)
S3013

>  <Name> (562)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (562)
AMD3100 

>  <Target> (562)
CXCR

>  <Form> (562)
Octahydrochloride 

>  <CAS> (562)
155148-31-5

>  <URL> (562)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/01212114072D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (563)
2005

>  <Formula> (563)
C15H24N2

>  <MolWeight> (563)
232.36446

>  <Cat> (563)
S2420

>  <Name> (563)
Aloperine

>  <Synonyms> (563)
N/A 

>  <Target> (563)
Others

>  <Form> (563)
Free Base

>  <CAS> (563)
56293-29-9

>  <URL> (563)
http://www.selleckchem.com/products/aloperine.html

$$$$
Thiamine hydrochloride.cdx
csChFnd80/01212114072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    5.8805    2.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    2.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    4.0502    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6437    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5805    3.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9348    5.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    2.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    2.5253    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.1215    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (564)
2011

>  <Formula> (564)
C12H18Cl2N4OS

>  <MolWeight> (564)
337.26852

>  <Cat> (564)
S3211

>  <Name> (564)
Thiamine HCl (Vitamin B1)

>  <Synonyms> (564)
N/A

>  <Target> (564)
Vitamin

>  <Form> (564)
Hydrochloride

>  <CAS> (564)
24539

>  <URL> (564)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

$$$$
Besifloxacin HCl.cdx
csChFnd80/01212114072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.4799    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0551    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3213    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1130    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3924    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2675    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9515    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.8167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6901    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    2.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9584    6.0910    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
  7 18  1  0  0  0  0
  9 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
M  END
>  <Mol_ID> (565)
2015

>  <Formula> (565)
C19H22Cl2FN3O3

>  <MolWeight> (565)
430.3006832

>  <Cat> (565)
S3055

>  <Name> (565)
Besifloxacin HCl (Besivance)

>  <Synonyms> (565)
N/A

>  <Target> (565)
Others

>  <Form> (565)
Hydrochloride

>  <CAS> (565)
405165-61-9

>  <URL> (565)
http://www.selleckchem.com/products/besifloxacin-hci.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/01212114072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (566)
2018

>  <Formula> (566)
C18H18N2O4

>  <MolWeight> (566)
326.34652

>  <Cat> (566)
S8043

>  <Name> (566)
Scriptaid 

>  <Synonyms> (566)
Scriptide, GCK 1026

>  <Target> (566)
HDAC

>  <Form> (566)
Free Base

>  <CAS> (566)
287383-59-9

>  <URL> (566)
https://www.selleckchem.com/products/scriptaid.html

$$$$
Amprolium HCl.cdx
csChFnd80/01212114072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.9111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    5.7653    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (567)
2031

>  <Formula> (567)
C14H20Cl2N4

>  <MolWeight> (567)
315.2414

>  <Cat> (567)
S4144

>  <Name> (567)
Amprolium HCl

>  <Synonyms> (567)
N/A

>  <Target> (567)
Vitamin

>  <Form> (567)
Hydrochloride

>  <CAS> (567)
137-88-2

>  <URL> (567)
http://www.selleckchem.com/products/amprolium-hcl.html

$$$$
Bacitracin.cdx
csChFnd80/01212114072D

 99102  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490    4.3258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    5.6619    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5100    5.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0759    4.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    6.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301    6.6482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683    8.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    7.7620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4377    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4752    9.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555    5.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0614    4.5816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598    9.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619   10.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7312   10.5054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1158   10.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2179   11.8079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6291    8.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9872   11.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332   12.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0892   12.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3718   11.1878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8296    9.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2661   12.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6461   12.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7805   13.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5759   14.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    8.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (568)
2032

>  <Formula> (568)
C65H101N17O16S

>  <MolWeight> (568)
1408.66674

>  <Cat> (568)
S4146

>  <Name> (568)
Bacitracin

>  <Synonyms> (568)
N/A

>  <Target> (568)
Antifection

>  <Form> (568)
Free Base

>  <CAS> (568)
1405-87-4

>  <URL> (568)
http://www.selleckchem.com/products/bacitracin.html

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/01212114072D

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A   39
3.5H2O
M  END
>  <Mol_ID> (569)
2039

>  <Formula> (569)
C18H16N8Na2O7RS3

>  <MolWeight> (569)
598.54358

>  <Cat> (569)
S4158

>  <Name> (569)
Ceftriaxone Sodium Trihydrate

>  <Synonyms> (569)
N/A

>  <Target> (569)
Antifection

>  <Form> (569)
Free Base

>  <CAS> (569)
104376-79-6

>  <URL> (569)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

$$$$
Chloroquine phosphate.cdx
csChFnd80/01212114072D

 32 31  0  0  0  0  0  0  0  0999 V2000
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 28 32  2  0  0  0  0
M  END
>  <Mol_ID> (570)
2040

>  <Formula> (570)
C18H32ClN3O8P2

>  <MolWeight> (570)
515.862502

>  <Cat> (570)
S4157

>  <Name> (570)
Chloroquine Phosphate

>  <Synonyms> (570)
N/A

>  <Target> (570)
Others

>  <Form> (570)
Diphosphate

>  <CAS> (570)
50-63-5

>  <URL> (570)
http://www.selleckchem.com/products/chloroquine-phosphate.html

$$$$
Chlortetracycline HCl.cdx
csChFnd80/01212114072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2888    5.8848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2888    4.4798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5023    6.5653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0863    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6557    6.5653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9306    3.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    7.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1435    4.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9306    2.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    7.9653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    2.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5522    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  6  0  0  0
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  6 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
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 10 18  1  0  0  0  0
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 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
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 20 27  2  0  0  0  0
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 21 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (571)
2041

>  <Formula> (571)
C22H24Cl2N2O8

>  <MolWeight> (571)
515.34056

>  <Cat> (571)
S4156

>  <Name> (571)
Chlortetracycline HCl

>  <Synonyms> (571)
N/A

>  <Target> (571)
Antifection

>  <Form> (571)
Hydrochloride

>  <CAS> (571)
64-72-2

>  <URL> (571)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

$$$$
S3872 Guaiacol.cdx
csChFnd80/01212114072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4266    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (572)
2054

>  <Formula> (572)
C7H8O2

>  <MolWeight> (572)
124.13722

>  <Cat> (572)
S3872

>  <Name> (572)
Guaiacol

>  <Synonyms> (572)
o-methoxyphenol, 2-hydroxyanisole, O-methylcatechol

>  <Target> (572)
Others

>  <Form> (572)
free base

>  <CAS> (572)
32994

>  <URL> (572)
http://www.selleckchem.com/products/guaiacol.html

$$$$
S3906 2,3,5,4-tetrahydroxyl diphenylethylene-2-o-glucoside.cdx
csChFnd80/01212114072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  5  9  1  1  0  0  0
  4 10  1  6  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (573)
2055

>  <Formula> (573)
C20H22O9

>  <MolWeight> (573)
406.38328

>  <Cat> (573)
S3906

>  <Name> (573)
Astragalus polyphenols

>  <Synonyms> (573)
N/A

>  <Target> (573)
Immunology & Inflammation related

>  <Form> (573)
free base

>  <CAS> (573)
82373-94-2

>  <URL> (573)
http://www.selleckchem.com/products/astragalus-polyphenols.html

$$$$
S3909 Catalpol.cdx
csChFnd80/01212114072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.7355    5.3729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7898    4.4419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3288    6.7111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2655    6.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4036    5.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9533    5.1155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8065    3.0364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6696    6.4892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6621    6.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273    2.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2982    1.2677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2495    3.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9165    1.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    2.7926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6931    5.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    0.3723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2685    8.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 26  1  1  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  1  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  8 13  1  1  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 20  1  6  0  0  0
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 18 22  1  1  0  0  0
 19 23  1  1  0  0  0
 19 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
  3 28  1  6  0  0  0
M  END
>  <Mol_ID> (574)
2058

>  <Formula> (574)
C15H22O10

>  <MolWeight> (574)
362.32918

>  <Cat> (574)
S3909

>  <Name> (574)
Catalpol

>  <Synonyms> (574)
Catalpol, catalpinoside, Digitalis purpurea L

>  <Target> (574)
Others

>  <Form> (574)
free base

>  <CAS> (574)
2415-24-9

>  <URL> (574)
http://www.selleckchem.com/products/catalpol.html

$$$$
S3910 4',7-Dimethoxyisoflavone.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (575)
2059

>  <Formula> (575)
C17H14O4

>  <MolWeight> (575)
282.29066

>  <Cat> (575)
S3910

>  <Name> (575)
4',7-Dimethoxyisoflavone

>  <Synonyms> (575)
N/A

>  <Target> (575)
Others

>  <Form> (575)
free base

>  <CAS> (575)
1157-39-7

>  <URL> (575)
http://www.selleckchem.com/products/4-7-dimethoxyisoflavone.html

$$$$
S3924 Ginsenoside Rb1.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (576)
2062

>  <Formula> (576)
C54H92O23

>  <MolWeight> (576)
1109.29448

>  <Cat> (576)
S3924

>  <Name> (576)
Ginsenoside Rb1

>  <Synonyms> (576)
Gypenoside ¢ó

>  <Target> (576)
Others

>  <Form> (576)
free base

>  <CAS> (576)
41753-43-9

>  <URL> (576)
http://www.selleckchem.com/products/ginsenoside-rb1.html

$$$$
S3870 D-Pinitol.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
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  5 10  1  0  0  0  0
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M  END
>  <Mol_ID> (577)
2071

>  <Formula> (577)
C7H14O6

>  <MolWeight> (577)
194.18246

>  <Cat> (577)
S3870

>  <Name> (577)
D-Pinitol

>  <Synonyms> (577)
Methylinositol, Pinitol, 3-O-Methyl-D-chiro-inositol, D-(+)-Pinitol, Inzitol

>  <Target> (577)
Others

>  <Form> (577)
free base

>  <CAS> (577)
10284-63-6

>  <URL> (577)
http://www.selleckchem.com/products/d-pinitol.html

$$$$
S3851 Camphor.cdx
csChFnd80/01212114072D

 11 12  0  0  0  0  0  0  0  0999 V2000
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    1.3520    1.6529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7041    1.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7020    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3545    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  4  6  1  0  0  0  0
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M  END
>  <Mol_ID> (578)
2074

>  <Formula> (578)
C10H16O

>  <MolWeight> (578)
152.23344

>  <Cat> (578)
S3851

>  <Name> (578)
Camphor

>  <Synonyms> (578)
2-Bornanone, Bornan-2-one, 2-Camphanone, Formosa

>  <Target> (578)
Others

>  <Form> (578)
free base

>  <CAS> (578)
76-22-2

>  <URL> (578)
http://www.selleckchem.com/products/camphor.html

$$$$
S3858 Lawsone.cdx
csChFnd80/01212114072D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (579)
2079

>  <Formula> (579)
C10H6O3

>  <MolWeight> (579)
174.15284

>  <Cat> (579)
S3858

>  <Name> (579)
Lawsone

>  <Synonyms> (579)
Hennotannic acid; 2-hydroxy-1,4-naphthoquinone

>  <Target> (579)
Others

>  <Form> (579)
free base

>  <CAS> (579)
83-72-7

>  <URL> (579)
http://www.selleckchem.com/products/lawsone.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (580)
2084

>  <Formula> (580)
C21H24O6

>  <MolWeight> (580)
372.41166

>  <Cat> (580)
S3897

>  <Name> (580)
(-)-Arctigenin

>  <Synonyms> (580)
N/A

>  <Target> (580)
Others

>  <Form> (580)
free base

>  <CAS> (580)
7770-78-7

>  <URL> (580)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/01212114072D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (581)
2085

>  <Formula> (581)
C20H16N2O5

>  <MolWeight> (581)
364.35144

>  <Cat> (581)
S3898

>  <Name> (581)
Hydroxy Camptothecine

>  <Synonyms> (581)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (581)
DNA topoisomerase I

>  <Form> (581)
free base

>  <CAS> (581)
64439-81-2

>  <URL> (581)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3903 Lycorine.cdx
csChFnd80/01212114072D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 13 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 22  1  6  0  0  0
 12 23  1  6  0  0  0
M  END
>  <Mol_ID> (582)
2089

>  <Formula> (582)
C16H17NO4

>  <MolWeight> (582)
287.31048

>  <Cat> (582)
S3903

>  <Name> (582)
Lycorine

>  <Synonyms> (582)
Galanthidine, Amarylline, Narcissine, Licorine, Belamarine

>  <Target> (582)
acetylcholinesterase 

>  <Form> (582)
free base

>  <CAS> (582)
476-28-8

>  <URL> (582)
http://www.selleckchem.com/products/lycorine.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/01212114072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3211    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469    0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (583)
2090

>  <Formula> (583)
C16H14O4

>  <MolWeight> (583)
270.27996

>  <Cat> (583)
S3904

>  <Name> (583)
Isoimperatorin

>  <Synonyms> (583)
N/A

>  <Target> (583)
Others

>  <Form> (583)
free base

>  <CAS> (583)
482-45-1

>  <URL> (583)
http://www.selleckchem.com/products/isoimperatorin.html

$$$$
S4780 7-Methoxy-4-methylcoumarin.cdx
csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (584)
2102

>  <Formula> (584)
C11H10O3

>  <MolWeight> (584)
190.1953

>  <Cat> (584)
S4780

>  <Name> (584)
7-Methoxy-4-methylcoumarin

>  <Synonyms> (584)
N/A

>  <Target> (584)
Others

>  <Form> (584)
free base

>  <CAS> (584)
2555-28-4

>  <URL> (584)
http://www.selleckchem.com/products/7-methoxy-4-methylcoumarin.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (585)
2103

>  <Formula> (585)
C10H12O4

>  <MolWeight> (585)
196.19988

>  <Cat> (585)
S4781

>  <Name> (585)
Xanthoxyline

>  <Synonyms> (585)
Brevifolin

>  <Target> (585)
Others

>  <Form> (585)
free base

>  <CAS> (585)
90-24-4

>  <URL> (585)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/01212114072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (586)
2105

>  <Formula> (586)
C8H7NS

>  <MolWeight> (586)
149.21288

>  <Cat> (586)
S4783

>  <Name> (586)
Benzyl isothiocyanate

>  <Synonyms> (586)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (586)
Others

>  <Form> (586)
free base

>  <CAS> (586)
622-78-6

>  <URL> (586)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4784 Phloracetophenone.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6396    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    2.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    2.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    4.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (587)
2106

>  <Formula> (587)
C8H8O4

>  <MolWeight> (587)
168.14672

>  <Cat> (587)
S4784

>  <Name> (587)
Phloracetophenone

>  <Synonyms> (587)
2,4,6-trihydroxyacetophenone

>  <Target> (587)
Others

>  <Form> (587)
free base

>  <CAS> (587)
480-66-0

>  <URL> (587)
http://www.selleckchem.com/products/phloracetophenone.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (588)
2110

>  <Formula> (588)
C10H12O2

>  <MolWeight> (588)
164.20108

>  <Cat> (588)
S4771

>  <Name> (588)
¦Â-thujaplicin

>  <Synonyms> (588)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (588)
Others

>  <Form> (588)
free base

>  <CAS> (588)
499-44-5

>  <URL> (588)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4778 o-Veratraldehyde.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4166    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    2.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459    4.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (589)
2117

>  <Formula> (589)
C9H10O3

>  <MolWeight> (589)
166.1739

>  <Cat> (589)
S4778

>  <Name> (589)
o-Veratraldehyde

>  <Synonyms> (589)
 2,3-Dimethoxybenzaldehyde

>  <Target> (589)
Others

>  <Form> (589)
free base

>  <CAS> (589)
86-51-1

>  <URL> (589)
http://www.selleckchem.com/products/o-veratraldehyde.html

$$$$
S4805 Carboxine.cdx
csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4383    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    4.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    4.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0223    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2906    2.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5026    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (590)
2126

>  <Formula> (590)
C12H13NO2S

>  <MolWeight> (590)
235.30212

>  <Cat> (590)
S4805

>  <Name> (590)
Carboxine

>  <Synonyms> (590)
Carbathiin, Vitavax, Kisvax, Carboxin

>  <Target> (590)
Others

>  <Form> (590)
free base

>  <CAS> (590)
5234-68-4

>  <URL> (590)
http://www.selleckchem.com/products/carboxine.html

$$$$
S3967 Flavone.cdx
csChFnd80/01212114072D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (591)
2137

>  <Formula> (591)
C15H10O2

>  <MolWeight> (591)
222.2387

>  <Cat> (591)
S3967

>  <Name> (591)
Flavone

>  <Synonyms> (591)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (591)
Others

>  <Form> (591)
free base

>  <CAS> (591)
525-82-6

>  <URL> (591)
http://www.selleckchem.com/products/flavone.html

$$$$
S3978 5-Phenyl-2,4-pentadienoic acid.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0456    2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    2.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    1.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4690    4.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (592)
2141

>  <Formula> (592)
C11H10O2

>  <MolWeight> (592)
174.1959

>  <Cat> (592)
S3978

>  <Name> (592)
5-Phenyl-2,4-pentadienoic acid

>  <Synonyms> (592)
5-Phenylpenta-2,4-dienoic acid

>  <Target> (592)
Others

>  <Form> (592)
free base

>  <CAS> (592)
1552-94-9

>  <URL> (592)
http://www.selleckchem.com/products/5-phenyl-2-4-pentadienoic-acid.html

$$$$
CEFTIN (cefuroxime axetil).cdx
csChFnd80/01212114072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    7.3817    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    2.3481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7817    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    1.6481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    2.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2066    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    4.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4148    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6230    3.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    4.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9941    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2024    7.9359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4106    8.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    7.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6188    6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8271    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9817    2.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7693    0.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610    3.7408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    4.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7735    5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7817    0.9481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8313    5.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0395    3.7481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    8.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    2.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    0.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  4  1  0  0  0  0
  1  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
  2 29  1  1  0  0  0
  3 30  1  1  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 16 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 28  2  0  0  0  0
M  END
>  <Mol_ID> (593)
2143

>  <Formula> (593)
C20H22N4O10S

>  <MolWeight> (593)
510.47448

>  <Cat> (593)
S4813

>  <Name> (593)
Cefuroxime axetil

>  <Synonyms> (593)
N/A

>  <Target> (593)
Antifection

>  <Form> (593)
free base

>  <CAS> (593)
64544-07-6

>  <URL> (593)
http://www.selleckchem.com/products/cefuroxime-axetil.html

$$$$
S4843 Potassium acetate.cdx
csChFnd80/01212114072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
M  END
>  <Mol_ID> (594)
2144

>  <Formula> (594)
C2H3KO2

>  <MolWeight> (594)
98.14232

>  <Cat> (594)
S4843

>  <Name> (594)
Potassium acetate

>  <Synonyms> (594)
Diuretic salt, Potassium ethanoate

>  <Target> (594)
Others

>  <Form> (594)
potassium salt

>  <CAS> (594)
127-08-2

>  <URL> (594)
http://www.selleckchem.com/products/potassium-acetate.html

$$$$
S4844 Cefcapene Pivoxil Hydrochloride.cdx
csChFnd80/01212114072D

 41 41  0  0  0  0  0  0  0  0999 V2000
    9.8469    3.9919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3224    5.3985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0326    6.1425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    3.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0326    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    3.1376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2176    6.2751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2626    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5073    3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8469    1.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    4.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4703    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6633    5.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7224    1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    5.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    7.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5439    6.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8714    6.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    4.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2611    6.0616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    8.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1823    1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9376    3.2702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062    3.8298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    5.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3826    1.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6003    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837    6.6799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6352    0.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7052    1.6925    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9803    9.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 37  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (595)
2145

>  <Formula> (595)
C23H32ClN5O9S2

>  <MolWeight> (595)
622.11128

>  <Cat> (595)
S4844

>  <Name> (595)
Cefcapene Pivoxil Hydrochloride

>  <Synonyms> (595)
N/A

>  <Target> (595)
Others

>  <Form> (595)
hydrochloride, hydrate

>  <CAS> (595)
147816-24-8

>  <URL> (595)
http://www.selleckchem.com/products/cefcapene-pivoxil-hydrochloride.html

$$$$
S5005 Cefotiam hydrochloride.cdx
csChFnd80/01212114072D

 37 38  0  0  0  0  0  0  0  0999 V2000
   17.5936    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9575    3.7332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5836    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1960    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1960    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5936    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6209    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4084    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    4.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8333    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8790    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2514    5.8176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0457    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5267    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3247    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1921    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4387    3.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2615    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6158    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5615    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    3.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6269    1.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.9472    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1663    5.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0783    6.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4733    6.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9836    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.8056    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  7  8  1  0  0  0  0
 10 13  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
  8  1  1  1  0  0  0
 16  1  1  0  0  0  0
 11  2  1  0  0  0  0
 29  3  1  0  0  0  0
  5 35  1  6  0  0  0
M  END
>  <Mol_ID> (596)
2146

>  <Formula> (596)
C18H25Cl2N9O4S3

>  <MolWeight> (596)
598.55

>  <Cat> (596)
S5005

>  <Name> (596)
Cefotiam hydrochloride

>  <Synonyms> (596)
Cefotiam dihydrochloride, Halospor, Pansporin, Pansporine

>  <Target> (596)
Antifection

>  <Form> (596)
dihydrochloride

>  <CAS> (596)
66309-69-1

>  <URL> (596)
http://www.selleckchem.com/products/cefotiam-hydrochloride.html

$$$$
S5009 Brivudine.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (597)
2147

>  <Formula> (597)
C11H13BrN2O5

>  <MolWeight> (597)
333.13532

>  <Cat> (597)
S5009

>  <Name> (597)
Brivudine

>  <Synonyms> (597)
BVDU

>  <Target> (597)
Antifection

>  <Form> (597)
free base

>  <CAS> (597)
69304-47-8

>  <URL> (597)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3985 Methyl 4-hydroxybenzoate.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6354    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (598)
2148

>  <Formula> (598)
C8H8O3

>  <MolWeight> (598)
152.14732

>  <Cat> (598)
S3985

>  <Name> (598)
Methyl 4-hydroxybenzoate

>  <Synonyms> (598)
Methylparaben, Methyl paraben, Methyl p-hydroxybenzoate, Nipagin, Methyl parahydroxybenzoate

>  <Target> (598)
Others

>  <Form> (598)
free base

>  <CAS> (598)
99-76-3

>  <URL> (598)
http://www.selleckchem.com/products/methyl-4-hydroxybenzoate.html

$$$$
S3990 Trans-Anethole.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6483    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4385    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    2.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4895    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (599)
2152

>  <Formula> (599)
C10H12O

>  <MolWeight> (599)
148.20168

>  <Cat> (599)
S3990

>  <Name> (599)
Trans-Anethole

>  <Synonyms> (599)
4-Propenylanisole

>  <Target> (599)
Others

>  <Form> (599)
free base

>  <CAS> (599)
4180-23-8

>  <URL> (599)
http://www.selleckchem.com/products/trans-tnethole.html

$$$$
S3992 D-(+)-Trehalose dihydrate.cdx
csChFnd80/01212114072D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.1650    4.8521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8836    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    4.1801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    6.2929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6648    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3837    6.9820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9520    7.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    2.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5740    6.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8153    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3837    8.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    3.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4462    1.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8836    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153    6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8746    5.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    2.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0145    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722    3.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  1  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  6  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (600)
2154

>  <Formula> (600)
C12H26O13

>  <MolWeight> (600)
378.32704

>  <Cat> (600)
S3992

>  <Name> (600)
D-(+)-Trehalose dihydrate

>  <Synonyms> (600)
N/A

>  <Target> (600)
Others

>  <Form> (600)
dihydrate

>  <CAS> (600)
6138-23-4

>  <URL> (600)
http://www.selleckchem.com/products/d-trehalose-dihyd.html

$$$$
S3993 Ethyl Vanillate.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6372    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    4.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0631    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    6.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (601)
2155

>  <Formula> (601)
C10H12O4

>  <MolWeight> (601)
196.19988

>  <Cat> (601)
S3993

>  <Name> (601)
Ethyl Vanillate

>  <Synonyms> (601)
Bourbonal, Ethylprotal

>  <Target> (601)
Others

>  <Form> (601)
free base

>  <CAS> (601)
617-05-0

>  <URL> (601)
http://www.selleckchem.com/products/ethylvanillate.html

$$$$
S3996 Thioctic acid.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.2085    1.6794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9567    2.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2839    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6633    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    2.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4839    1.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2721    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (602)
2158

>  <Formula> (602)
C8H14O2S2

>  <MolWeight> (602)
206.32556

>  <Cat> (602)
S3996

>  <Name> (602)
Thioctic acid

>  <Synonyms> (602)
DL-¦Á-Lipoic Acid

>  <Target> (602)
Others

>  <Form> (602)
free base

>  <CAS> (602)
1077-28-7

>  <URL> (602)
http://www.selleckchem.com/products/thioctic-acid.html

$$$$
S3999 ¦Á-santonin.cdx
csChFnd80/01212114072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8068    2.7493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6254    3.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0026    3.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0858    1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    4.8030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4038    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    4.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4735    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    5.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4143    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    6.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4092    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1735    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    4.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.9515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  6  0  0  0
  8  9  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  2  0  0  0  0
 13 18  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (603)
2161

>  <Formula> (603)
C15H18O3

>  <MolWeight> (603)
246.30162

>  <Cat> (603)
S3999

>  <Name> (603)
¦Á-santonin

>  <Synonyms> (603)
N/A

>  <Target> (603)
Others

>  <Form> (603)
free base

>  <CAS> (603)
481-06-1

>  <URL> (603)
http://www.selleckchem.com/products/alpha-santonin.html

$$$$
S4812 Ceftizoxime.cdx
csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.9527    2.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.1455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9527    4.1455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4293    7.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    5.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    7.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.1354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    4.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    8.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0358    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    8.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215    9.3925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0472    4.8374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2546    2.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    5.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    1.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2398    0.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8055    9.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2546    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5633    5.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
 18  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  1  0  0  0
 15  4  1  0  0  0  0
  4 26  1  6  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 13  5  2  0  0  0  0
 12  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7 10  1  0  0  0  0
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 11  8  2  0  0  0  0
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M  END
>  <Mol_ID> (604)
2162

>  <Formula> (604)
C13H13N5O5S2

>  <MolWeight> (604)
383.40282

>  <Cat> (604)
S4812

>  <Name> (604)
Ceftizoxime

>  <Synonyms> (604)
N/A

>  <Target> (604)
Others

>  <Form> (604)
free base

>  <CAS> (604)
68401-81-0

>  <URL> (604)
http://www.selleckchem.com/products/ceftizoxime.html

$$$$
S4838 Acotiamide hydrochloride.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (605)
2164

>  <Formula> (605)
C21H37ClN4O8S

>  <MolWeight> (605)
541.05848

>  <Cat> (605)
S4838

>  <Name> (605)
Acotiamide hydrochloride

>  <Synonyms> (605)
YM-443 HCl, Z-338 HCl

>  <Target> (605)
acetylcholinesterase

>  <Form> (605)
hydrochloride trihydrate

>  <CAS> (605)
773092-05-0

>  <URL> (605)
http://www.selleckchem.com/products/acotiamide-hydrochloride.html

$$$$
S4854 Bedaquiline fumarate.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (606)
2165

>  <Formula> (606)
C36H35BrN2O6

>  <MolWeight> (606)
671.5769

>  <Cat> (606)
S4854

>  <Name> (606)
Bedaquiline fumarate

>  <Synonyms> (606)
TMC-207

>  <Target> (606)
Antifection

>  <Form> (606)
fumarate

>  <CAS> (606)
845533-86-0

>  <URL> (606)
http://www.selleckchem.com/products/bedaquiline-fumarate.html

$$$$
S4935 Asunaprevir.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (607)
2167

>  <Formula> (607)
C35H46ClN5O9S

>  <MolWeight> (607)
748.28584

>  <Cat> (607)
S4935

>  <Name> (607)
Asunaprevir

>  <Synonyms> (607)
BMS-650032

>  <Target> (607)
hepatitis C virus enzyme serine protease NS

>  <Form> (607)
free base

>  <CAS> (607)
630420-16-5

>  <URL> (607)
http://www.selleckchem.com/products/asunaprevir.html

$$$$
S5007 Delamanid.cdx
csChFnd80/01212114072D

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    6.0622    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4023    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4655    4.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9180    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7717    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.7544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.1305    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   23.1305    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3429    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
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 31 27  2  0  0  0  0
  8 32  1  0  0  0  0
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  8 34  1  0  0  0  0
 30 35  1  0  0  0  0
 24 38  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (608)
2168

>  <Formula> (608)
C25H25F3N4O6

>  <MolWeight> (608)
534.4844096

>  <Cat> (608)
S5007

>  <Name> (608)
Delamanid

>  <Synonyms> (608)
OPC-67683

>  <Target> (608)
Others

>  <Form> (608)
free base

>  <CAS> (608)
681492-22-8

>  <URL> (608)
http://www.selleckchem.com/products/delamanid.html

$$$$
S5015 Simeprevir.cdx
csChFnd80/01212114072D

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   10.8188    8.4683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2778    9.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5778   10.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4731   12.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   13.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927   14.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3304   14.7234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7329   14.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8897   13.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5897   12.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6942   11.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1646    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746    8.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406   15.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084   10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9233    7.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6372    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5534    4.6643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7901    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7519    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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  4 16  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  7 19  1  1  0  0  0
  5 22  2  0  0  0  0
  2 23  2  0  0  0  0
  1 24  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 26 35  2  0  0  0  0
 30 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 39 41  1  0  0  0  0
 27 37  1  0  0  0  0
 34 44  1  0  0  0  0
 45 46  1  0  0  0  0
 33 45  1  0  0  0  0
 25 29  1  0  0  0  0
 17 25  1  6  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 52  1  0  0  0  0
 47 50  1  0  0  0  0
 21 47  1  0  0  0  0
  3 53  1  1  0  0  0
  8 54  1  6  0  0  0
  4 55  1  6  0  0  0
M  END
>  <Mol_ID> (609)
2169

>  <Formula> (609)
C38H47N5O7S2

>  <MolWeight> (609)
749.93908

>  <Cat> (609)
S5015

>  <Name> (609)
TMC-435, TMC-435350

>  <Synonyms> (609)
TMC-435, TMC-435350

>  <Target> (609)
HCV NS3/4A protease

>  <Form> (609)
free base

>  <CAS> (609)
923604-59-5

>  <URL> (609)
http://www.selleckchem.com/products/simeprevir.html

$$$$
S3879 kaempferide.cdx
csChFnd80/01212114072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  2  0  0  0  0
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  7 13  1  0  0  0  0
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 13 16  2  0  0  0  0
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M  END
>  <Mol_ID> (610)
2170

>  <Formula> (610)
C16H12O6

>  <MolWeight> (610)
300.26288

>  <Cat> (610)
S3879

>  <Name> (610)
kaempferide

>  <Synonyms> (610)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (610)
Others

>  <Form> (610)
free base

>  <CAS> (610)
491-54-3
491-54-3

>  <URL> (610)
http://selleckchem.com/products/kaempferide.html

$$$$
S4978 Azathramycin.cdx
csChFnd80/01212114072D

 53 55  0  0  0  0  0  0  0  0999 V2000
    9.6836    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0240    6.3529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5980    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    9.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8110    5.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8966    7.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    8.4500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0240    7.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5980    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4706    2.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1096    8.4500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2370    9.8686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5980   10.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0240    2.0970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1096    9.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102   11.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3226    7.7511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055    5.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   10.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0240   10.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8966    6.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2576    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   10.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    4.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   11.8013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8110    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4574    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622   10.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    7.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5151    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3226    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738   12.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966   11.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527    2.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277   12.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1 10  1  6  0  0  0
 17  1  1  0  0  0  0
  2  8  1  0  0  0  0
  5  2  1  0  0  0  0
 22  2  1  0  0  0  0
  2 52  1  1  0  0  0
  3  5  1  0  0  0  0
  9  3  1  0  0  0  0
 27  3  2  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  1  0  0  0
 37  4  1  0  0  0  0
 14  4  1  0  0  0  0
  5 38  1  1  0  0  0
 12  6  1  0  0  0  0
  6 31  1  1  0  0  0
  7 10  1  0  0  0  0
  8  7  1  0  0  0  0
 13  7  1  0  0  0  0
  7 53  1  1  0  0  0
  8 40  1  6  0  0  0
 19  9  1  0  0  0  0
 11 16  1  0  0  0  0
 11 35  1  1  0  0  0
 41 11  1  0  0  0  0
 20 11  1  0  0  0  0
 12 26  1  6  0  0  0
 12 24  1  0  0  0  0
 29 13  1  0  0  0  0
 13 32  1  1  0  0  0
 42 13  1  0  0  0  0
 14 25  1  0  0  0  0
 14 34  1  1  0  0  0
 15 22  1  1  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
 28 17  1  0  0  0  0
 23 18  1  0  0  0  0
 19 43  1  6  0  0  0
 20 23  1  0  0  0  0
 20 36  1  1  0  0  0
 21 33  1  0  0  0  0
 25 21  1  0  0  0  0
 23 44  1  6  0  0  0
 24 28  1  0  0  0  0
 25 47  1  1  0  0  0
 45 26  1  0  0  0  0
 46 26  1  0  0  0  0
 28 48  1  6  0  0  0
 39 29  1  0  0  0  0
 33 39  1  0  0  0  0
 49 35  1  0  0  0  0
 39 50  1  6  0  0  0
 51 43  1  0  0  0  0
M  END
>  <Mol_ID> (611)
2171

>  <Formula> (611)
C37H70N2O12

>  <MolWeight> (611)
734.9579

>  <Cat> (611)
S4978

>  <Name> (611)
Azathramycin

>  <Synonyms> (611)
Azaerythromycin A, Azaerythromycin

>  <Target> (611)
Anti-infection

>  <CAS> (611)
76801-85-9

>  <URL> (611)
http://selleckchem.com/products/azathramycin.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/01212114072D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.2541    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    7.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8477    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    7.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    7.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2602    6.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0095    8.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8959    7.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5956    4.6990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9852    4.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0919    5.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1823    9.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4837    5.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313    5.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    6.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7043   10.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3039    4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0627    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0258    7.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
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 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 10 13  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 22 29  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 32  1  6  0  0  0
 23 34  1  6  0  0  0
 29 35  2  0  0  0  0
 23 36  1  0  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
 27 39  1  6  0  0  0
 40 41  2  0  0  0  0
 26 40  1  0  0  0  0
 24 12  1  1  0  0  0
 34 42  1  0  0  0  0
M  END
>  <Mol_ID> (612)
2179

>  <Formula> (612)
C32H51NO8S

>  <MolWeight> (612)
609.81424

>  <Cat> (612)
S4988

>  <Name> (612)
Tiamulin fumarate

>  <Synonyms> (612)
N/A

>  <Target> (612)
Others

>  <Form> (612)
fumarate

>  <CAS> (612)
55297-96-6

>  <URL> (612)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S4878 Neticonazole Hydrochloride.cdx
csChFnd80/01212114072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.0922    6.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    6.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    4.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    4.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    4.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    4.2465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482    0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    2.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5104    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    2.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9353    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0855    4.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (613)
2186

>  <Formula> (613)
C17H23ClN2OS

>  <MolWeight> (613)
338.89532

>  <Cat> (613)
S4878

>  <Name> (613)
Neticonazole Hydrochloride

>  <Synonyms> (613)
N/A

>  <Target> (613)
Anti-infection

>  <Form> (613)
hydrochloride 

>  <CAS> (613)
130773-02-3

>  <URL> (613)
http://selleckchem.com/products/neticonazole-hydrochloride.html

$$$$
S4991 Valpromide.cdx
csChFnd80/01212114072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.7912    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    1.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (614)
2187

>  <Formula> (614)
C8H17NO

>  <MolWeight> (614)
143.22668

>  <Cat> (614)
S4991

>  <Name> (614)
Valpromide

>  <Synonyms> (614)
Depamide, Dipropylacetamide, 2-propylpentanamide

>  <Target> (614)
Others

>  <Form> (614)
free base

>  <CAS> (614)
2430-27-5

>  <URL> (614)
http://selleckchem.com/products/valpromide.html

$$$$
S4848 Dalbavancin.cdx
csChFnd80/01212114072D

128140  0  0  0  0  0  0  0  0999 V2000
   19.3085   10.5973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3933    3.4175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9459    2.1783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1566   11.3651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8519    3.5758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4936   12.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5244   12.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5780   11.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6299    4.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4936   11.3331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2777   10.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (615)
2191

>  <Formula> (615)
C88H100Cl2N10O28

>  <MolWeight> (615)
1816.6918

>  <Cat> (615)
S4848

>  <Name> (615)
Dalbavancin

>  <Synonyms> (615)
zeven

>  <Target> (615)
Anti-infection

>  <Form> (615)
free base

>  <CAS> (615)
171500-79-1

>  <URL> (615)
http://selleckchem.com/products/dalbavancin.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (616)
2197

>  <Formula> (616)
C36H64Cl2N4

>  <MolWeight> (616)
623.82616

>  <Cat> (616)
S5012

>  <Name> (616)
Octenidine Dihydrochloride

>  <Synonyms> (616)
N/A

>  <Target> (616)
Anti-infection

>  <CAS> (616)
70775-75-6

>  <URL> (616)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S4869 Sulfamethoxazole sodium.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (617)
2206

>  <Formula> (617)
C10H10N3NaO3S

>  <MolWeight> (617)
275.25947

>  <Cat> (617)
S4869

>  <Name> (617)
Sulfamethoxazole sodium

>  <Synonyms> (617)
N/A

>  <Target> (617)
Anti-infection

>  <CAS> (617)
4563-84-2

>  <URL> (617)
http://selleckchem.com/products/sulfamethoxazole-sodium.html

$$$$
S4876 Robenidine Hydrochoride.cdx
csChFnd80/01212114072D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (618)
2207

>  <Formula> (618)
C15H14Cl3N5

>  <MolWeight> (618)
370.66416

>  <Cat> (618)
S4876

>  <Name> (618)
Robenidine Hydrochoride

>  <Synonyms> (618)
Dexium, Nugatex, Rasexinium, Toraxine

>  <Target> (618)
Anti-infection

>  <Form> (618)
hydrochloride 

>  <CAS> (618)
25875-50-7

>  <URL> (618)
http://selleckchem.com/products/robenidine-hydrochoride.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (619)
2213

>  <Formula> (619)
C18H16O7

>  <MolWeight> (619)
344.31544

>  <Cat> (619)
S4953

>  <Name> (619)
Usnic acid

>  <Synonyms> (619)
Usniacin

>  <Target> (619)
Others

>  <Form> (619)
free base

>  <CAS> (619)
125-46-2

>  <URL> (619)
http://selleckchem.com/products/usnic-acid.html

$$$$
S2501 Pyrantel pamoate.cdx
csChFnd80/01212114072D

 43 47  0  0  0  0  0  0  0  0999 V2000
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 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 32 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (620)
2215

>  <Formula> (620)
C34H30N2O6S

>  <MolWeight> (620)
594.6768

>  <Cat> (620)
S2501

>  <Name> (620)
Pyrantel Pamoate 

>  <Synonyms> (620)
Pyrantel Embonate

>  <Target> (620)
Anti-infection

>  <Form> (620)
salt

>  <CAS> (620)
22204-24-6

>  <URL> (620)
http://selleckchem.com/products/Pyrantel-pamoate(Pyrantel-embonate).html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/01212114072D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.8389    5.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1564    4.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1771    3.9947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.0022    2.4833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2089    1.7079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3626    2.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9317    4.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5939    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0264    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9310    1.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1767    5.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    6.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0678    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1773    5.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3209    3.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8852    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1933    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6965    3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    3.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8254    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    5.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    2.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2701    1.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    3.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0636    5.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
  1 16  1  1  0  0  0
  7  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 42  1  6  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  3 43  1  6  0  0  0
 29  4  1  0  0  0  0
 30  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5 41  1  6  0  0  0
 20  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  6  0  0  0
 14  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  1  0  0  0
  8 17  1  1  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 12 10  1  0  0  0  0
 24 10  2  0  0  0  0
 11 14  1  0  0  0  0
 31 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 33  1  1  0  0  0
 22 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 25 19  2  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 26 22  2  0  0  0  0
 35 22  1  0  0  0  0
 27 23  2  0  0  0  0
 34 23  1  0  0  0  0
 32 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37 32  1  0  0  0  0
 39 36  1  0  0  0  0
 38 37  2  0  0  0  0
 40 38  1  0  0  0  0
 40 39  2  0  0  0  0
M  END
>  <Mol_ID> (621)
2216

>  <Formula> (621)
C32H40O8

>  <MolWeight> (621)
552.6552

>  <Cat> (621)
S3832

>  <Name> (621)
Euphorbiasteroid

>  <Synonyms> (621)
Euphorbia factor L1

>  <Target> (621)
Others

>  <Form> (621)
free base

>  <CAS> (621)
28649-59-4

>  <URL> (621)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4819 Saccharin.cdx
csChFnd80/01212114072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4266    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471    1.2832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7457    3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    3.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1667    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    4.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    3.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (622)
2219

>  <Formula> (622)
C7H5NO3S

>  <MolWeight> (622)
183.1845

>  <Cat> (622)
S4819

>  <Name> (622)
Saccharin

>  <Synonyms> (622)
Benzoic sulfimide, O-Sulfobenzimide, O-Benzoic sulfimide, Saccharimide

>  <Target> (622)
Others

>  <Form> (622)
free base

>  <CAS> (622)
29769

>  <URL> (622)
http://selleckchem.com/products/saccharin.html

$$$$
S4831 Piperonyl butoxide.cdx
csChFnd80/01212114072D

 24 25  0  0  0  0  0  0  0  0999 V2000
   16.9679    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9679    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7533    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2878    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3144    0.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1236    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5416    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1395    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9218    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (623)
2221

>  <Formula> (623)
C19H30O5

>  <MolWeight> (623)
338.4385

>  <Cat> (623)
S4831

>  <Name> (623)
Piperonyl butoxide

>  <Synonyms> (623)
Butacide, Ethanol butoxide, Pyrenone 606

>  <Target> (623)
Others

>  <CAS> (623)
18693

>  <URL> (623)
http://selleckchem.com/products/piperonyl-butoxide.html

$$$$
S4861 Oxindole.cdx
csChFnd80/01212114072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4520    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    2.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    0.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6015    1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0015    1.3910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (624)
2226

>  <Formula> (624)
C8H7NO

>  <MolWeight> (624)
133.14728

>  <Cat> (624)
S4861

>  <Name> (624)
Oxindole

>  <Synonyms> (624)
2-indolone, 2-Oxindole, Indolin-2-one

>  <Target> (624)
Others

>  <Form> (624)
free base

>  <CAS> (624)
59-48-3

>  <URL> (624)
http://selleckchem.com/products/oxindole.html

$$$$
S4874 Cefazedone.cdx
csChFnd80/01212114072D

 33 36  0  0  0  0  0  0  0  0999 V2000
   10.1414    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3538    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5663    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    5.1898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5663    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1414    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9911    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    3.4752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.4550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4824    2.6693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3499    0.7076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    4.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    6.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4193    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7193    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8117    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798    2.3881    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    7.0726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
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 25 29  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (625)
2228

>  <Formula> (625)
C18H15Cl2N5O5S3

>  <MolWeight> (625)
548.4432

>  <Cat> (625)
S4874

>  <Name> (625)
Cefazedone

>  <Synonyms> (625)
Refosporen, Cefazedonum 

>  <Target> (625)
Anti-infection

>  <Form> (625)
free base

>  <CAS> (625)
56187-47-4

>  <URL> (625)
http://selleckchem.com/products/cefazedone.html

$$$$
S4875 Cephapirin Benzathine.cdx
csChFnd80/01212114072D

 76 81  0  0  0  0  0  0  0  0999 V2000
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    9.7300   12.7405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9538   10.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9417   13.4177    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104   11.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9538    9.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119   10.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   13.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1154   12.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3220   10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1696    8.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8779    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2427    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3200    3.4778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4539    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    5.4563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4539    0.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 75 70  1  0  0  0  0
 49 76  1  6  0  0  0
M  END
>  <Mol_ID> (626)
2229

>  <Formula> (626)
C50H54N8O12S4

>  <MolWeight> (626)
1087.27016

>  <Cat> (626)
S4875

>  <Name> (626)
Cephapirin Benzathine

>  <Synonyms> (626)
N/A

>  <Target> (626)
Anti-infection

>  <Form> (626)
salt

>  <CAS> (626)
97468-37-6

>  <URL> (626)
http://selleckchem.com/products/cephapirin-benzathine.html

$$$$
S4882 Resorantel.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2623    2.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    0.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    2.1137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    4.2195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    0.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (627)
2230

>  <Formula> (627)
C13H10BrNO3

>  <MolWeight> (627)
308.1274

>  <Cat> (627)
S4882

>  <Name> (627)
Resorantel

>  <Synonyms> (627)
N/A

>  <Target> (627)
Anti-infection

>  <Form> (627)
free base

>  <CAS> (627)
20788-07-2

>  <URL> (627)
http://selleckchem.com/products/resorantel.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (628)
2232

>  <Formula> (628)
C7H16N4O4S2

>  <MolWeight> (628)
284.35634

>  <Cat> (628)
S4885

>  <Name> (628)
Taurolidine

>  <Synonyms> (628)
Taurolin, Tauroline, Tauroflex

>  <Target> (628)
Anti-infection

>  <Form> (628)
free base

>  <CAS> (628)
19388-87-5

>  <URL> (628)
http://selleckchem.com/products/taurolidine.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/01212114072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    4.9968    1.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5966    1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1637    2.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2961    3.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8196    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    2.4631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3314    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (629)
2236

>  <Formula> (629)
C6H8O6

>  <MolWeight> (629)
176.12412

>  <Cat> (629)
S4894

>  <Name> (629)
D-Glucurone

>  <Synonyms> (629)
N/A

>  <Target> (629)
Others

>  <Form> (629)
free base

>  <CAS> (629)
32449-92-6

>  <URL> (629)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4898 Sulfalozine sodium.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (630)
2238

>  <Formula> (630)
C10H9ClN4O2S

>  <MolWeight> (630)
284.72206

>  <Cat> (630)
S4898

>  <Name> (630)
Sulfalozine sodium

>  <Synonyms> (630)
sulfaclozine sodium, sulfachlopryrazine sodium

>  <Target> (630)
Anti-infection

>  <Form> (630)
free base

>  <CAS> (630)
102-65-8

>  <URL> (630)
http://selleckchem.com/products/sulfalozine-sodium.html

$$$$
S4899 Sulfogaiacol.cdx
csChFnd80/01212114072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.2034    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    1.3967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136    0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034    1.3967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    3.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    3.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563    1.3983    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (631)
2239

>  <Formula> (631)
C7H7KO5S

>  <MolWeight> (631)
242.29078

>  <Cat> (631)
S4899

>  <Name> (631)
Sulfogaiacol

>  <Synonyms> (631)
guaiacolsulfonate

>  <Target> (631)
Others

>  <CAS> (631)
1321-14-8

>  <URL> (631)
http://selleckchem.com/products/sulfogaiacol.html

$$$$
S4938 Cedrol.cdx
csChFnd80/01212114072D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4888    2.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3996    1.4737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    4.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    1.1264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7234    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    3.5546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7045    2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4618    4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5274    3.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007    4.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  6  0  0  0
  9 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
M  END
>  <Mol_ID> (632)
2241

>  <Formula> (632)
C15H26O

>  <MolWeight> (632)
222.36634

>  <Cat> (632)
S4938

>  <Name> (632)
Cedrol

>  <Synonyms> (632)
N/A

>  <Target> (632)
P450 (e.g. CYP17)

>  <Form> (632)
free base

>  <CAS> (632)
77-53-2

>  <URL> (632)
http://selleckchem.com/products/cedrol.html

$$$$
S4942 4-Hydroxy-3,5-dimethoxybenzyl alcohol.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4268    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    4.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    0.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (633)
2243

>  <Formula> (633)
C9H12O4

>  <MolWeight> (633)
184.18918

>  <Cat> (633)
S4942

>  <Name> (633)
4-Hydroxy-3,5-dimethoxybenzyl alcohol

>  <Synonyms> (633)
Syringic alcohol, Syringyl alcohol

>  <Target> (633)
Anti-infection

>  <Form> (633)
free base

>  <CAS> (633)
530-56-3

>  <URL> (633)
http://selleckchem.com/products/4-hydroxy-3-5-dimethoxybenzyl-alcohol.html

$$$$
S4946 2,3-Dihydroxybenzoic acid.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (634)
2244

>  <Formula> (634)
C7H6O4

>  <MolWeight> (634)
154.12014

>  <Cat> (634)
S4946

>  <Name> (634)
2,3-Dihydroxybenzoic acid

>  <Synonyms> (634)
Pyrocatechuic acid, O-Pyrocatechuic acid, 2-Pyrocatechuic acid, 3-Hydroxysalicylic acid, Hypogallic a

>  <Target> (634)
Others

>  <Form> (634)
free base

>  <CAS> (634)
303-38-8

>  <URL> (634)
http://selleckchem.com/products/2-3-dihydroxybenzoic-acid.html

$$$$
S4959 Skatole.cdx
csChFnd80/01212114072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4298    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7628    2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    0.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817    1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    3.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (635)
2246

>  <Formula> (635)
C9H9N

>  <MolWeight> (635)
131.17446

>  <Cat> (635)
S4959

>  <Name> (635)
Skatole

>  <Synonyms> (635)
3-methylindole, Scatole

>  <Target> (635)
Anti-infection

>  <CAS> (635)
83-34-1

>  <URL> (635)
http://selleckchem.com/products/skatole.html

$$$$
S4963 Purpurin.cdx
csChFnd80/01212114072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8611    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    1.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    3.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    5.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2979    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777    5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    4.1886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2253    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 16  1  0  0  0  0
  9 13  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (636)
2248

>  <Formula> (636)
C14H8O5

>  <MolWeight> (636)
256.21032

>  <Cat> (636)
S4963

>  <Name> (636)
Purpurin

>  <Synonyms> (636)
1,2,4-Trihydroxyanthraquinone; Hydroxylizaric acid; Verantin

>  <Target> (636)
Others

>  <Form> (636)
free base

>  <CAS> (636)
81-54-9

>  <URL> (636)
http://selleckchem.com/products/purpurin.html

$$$$
S4964 Lactobionic acid.cdx
csChFnd80/01212114072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8530    5.6290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    4.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0655    6.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6406    3.5290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6406    7.7290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4282    5.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
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  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
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 10 15  1  0  0  0  0
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 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
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 20 23  1  1  0  0  0
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M  END
>  <Mol_ID> (637)
2249

>  <Formula> (637)
C12H22O12

>  <MolWeight> (637)
358.29588

>  <Cat> (637)
S4964

>  <Name> (637)
Lactobionic acid

>  <Synonyms> (637)
Galactosylgluconic acid

>  <Target> (637)
Others

>  <CAS> (637)
96-82-2

>  <URL> (637)
http://selleckchem.com/products/lactobionic-acid.html

$$$$
S5017 Oxyclozanide.cdx
csChFnd80/01212114072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6446    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4913    7.6970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  2  0  0  0  0
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 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (638)
2255

>  <Formula> (638)
C13H6Cl5NO3

>  <MolWeight> (638)
401.45664

>  <Cat> (638)
S5017

>  <Name> (638)
Oxyclozanide

>  <Synonyms> (638)
Oxiclozanidum, Zanil, Oxyclozanid, Zanilox

>  <Target> (638)
Anti-infection

>  <Form> (638)
free base

>  <CAS> (638)
2277-92-1

>  <URL> (638)
http://selleckchem.com/products/oxyclozanide.html

$$$$
S4847 Faropenem Sodium.cdx
csChFnd80/01212114072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.8090    3.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1651    3.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1651    1.6567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4199    4.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  6  0  0  0
  6  7  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 11 23  1  6  0  0  0
M  END
>  <Mol_ID> (639)
2257

>  <Formula> (639)
C12H14NNaO5S

>  <MolWeight> (639)
307.29803

>  <Cat> (639)
S4847

>  <Name> (639)
Faropenem Sodium

>  <Synonyms> (639)
N/A

>  <Target> (639)
Anti-infection

>  <CAS> (639)
122547-49-3

>  <URL> (639)
http://selleckchem.com/products/faropenem-sodium.html

$$$$
S4870 Cefodizime Sodium.cdx
csChFnd80/01212114072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.0171    2.3096    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   19.8464    0.0413    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4364    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6509    4.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8613    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    6.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    7.1613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4323    6.4577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0323    6.4536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0364    5.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551    2.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
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 16 20  1  0  0  0  0
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 23 24  2  0  0  0  0
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 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
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 14 15  1  0  0  0  0
  5 14  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 30  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
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 34 38  1  0  0  0  0
 29 36  1  0  0  0  0
 26 27  1  0  0  0  0
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  8 39  1  6  0  0  0
 10 40  2  0  0  0  0
M  END
>  <Mol_ID> (640)
2258

>  <Formula> (640)
C20H18N6Na2O7S4

>  <MolWeight> (640)
628.63246

>  <Cat> (640)
S4870

>  <Name> (640)
Cefodizime Sodium

>  <Synonyms> (640)
N/A

>  <Target> (640)
Anti-infection

>  <Form> (640)
disodium salt

>  <CAS> (640)
86329-79-5

>  <URL> (640)
http://selleckchem.com/products/cefodizime-sodium.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/01212114072D

 32 32  0  0  0  0  0  0  0  0999 V2000
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   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (641)
2260

>  <Formula> (641)
C25H36Cl2N2O3

>  <MolWeight> (641)
483.47094

>  <Cat> (641)
S5020

>  <Name> (641)
Tilorone dihydrochloride

>  <Synonyms> (641)
N/A

>  <Target> (641)
Anti-infection

>  <Form> (641)
dihydrochloride 

>  <CAS> (641)
27591-69-1

>  <URL> (641)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/01212114072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5492    2.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.7540    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5223    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9847    2.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7540    4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5208    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9823    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7512    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3083    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (642)
2262

>  <Formula> (642)
C19H18N6O6

>  <MolWeight> (642)
426.38282

>  <Cat> (642)
S4866

>  <Name> (642)
Nicarbazin

>  <Synonyms> (642)
N/A

>  <Target> (642)
Anti-infection

>  <Form> (642)
salt

>  <CAS> (642)
330-95-0

>  <URL> (642)
http://selleckchem.com/products/nicarbazin.html

$$$$
S4976 Sulfalene(SMPZ).cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6195    7.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    5.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    7.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    7.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    4.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0227    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    9.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8061    9.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    9.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255   11.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (643)
2264

>  <Formula> (643)
C11H12N4O3S

>  <MolWeight> (643)
280.30298

>  <Cat> (643)
S4976

>  <Name> (643)
Sulfalene(SMPZ)

>  <Synonyms> (643)
Butadiene sulfone, 3-Sulfolene

>  <Target> (643)
Others

>  <Form> (643)
free base

>  <CAS> (643)
152-47-6

>  <URL> (643)
http://selleckchem.com/products/sulfalene-smpz.html

$$$$
S4982 2,2'5',2''-Terthiophene.cdx
csChFnd80/01212114072D

 15 17  0  0  0  0  0  0  0  0999 V2000
    3.6077    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7351    2.1383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386    0.9396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    3.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    0.8944    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0668    3.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4653    1.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (644)
2265

>  <Formula> (644)
C12H8S3

>  <MolWeight> (644)
248.38692

>  <Cat> (644)
S4982

>  <Name> (644)
2,2':5',2''-Terthiophene

>  <Synonyms> (644)
N/A

>  <Target> (644)
Others

>  <Form> (644)
free base

>  <CAS> (644)
1081-34-1

>  <URL> (644)
http://selleckchem.com/products/terthiophene.html

$$$$
S4983 Sorbic acid.cdx
csChFnd80/01212114072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8567    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0734    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2922    0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    2.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187    0.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (645)
2266

>  <Formula> (645)
C6H8O2

>  <MolWeight> (645)
112.12652

>  <Cat> (645)
S4983

>  <Name> (645)
Sorbic acid

>  <Synonyms> (645)
2,4-Hexadienoic acid

>  <Target> (645)
Others

>  <Form> (645)
free base

>  <CAS> (645)
110-44-1

>  <URL> (645)
http://selleckchem.com/products/sorbic-acid.html

$$$$
S5016 Isoprinosine.cdx
csChFnd80/01212114072D

 79 78  0  0  0  0  0  0  0  0999 V2000
    2.8936    5.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    6.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    7.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    4.4015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    7.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    3.2701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698    6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    3.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    8.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    2.1363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1314    2.5678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6475    7.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6505    6.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    9.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6858    3.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975    0.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474    0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    6.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    7.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8128    6.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7128    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5128    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3128    7.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4128    8.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8252    0.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6128    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4003    2.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4003    0.7729    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.8252    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0376    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0336    6.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3336    7.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5336    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4336    6.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3336    5.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1336    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9336    7.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0336    8.9272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    6.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9794    7.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0794    6.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9794    5.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7794    5.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5794    7.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6794    8.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5335    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1087    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.5335    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9502    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7378    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5253    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.9502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3129    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  1  0  0  0
  7  1  1  0  0  0  0
  3  2  2  0  0  0  0
  9  2  1  0  0  0  0
  3  5  1  0  0  0  0
 10  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  4  1  0  0  0  0
  5  7  2  0  0  0  0
  6 16  1  6  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  6  0  0  0
 12 11  1  0  0  0  0
 12 18  1  1  0  0  0
 13 14  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 20  2  0  0  0  0
 27 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 22 30  1  0  0  0  0
 29 24  1  0  0  0  0
 28 25  2  0  0  0  0
 26 28  1  0  0  0  0
 29 26  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 34 33  1  0  0  0  0
 37 33  1  0  0  0  0
 38 33  1  0  0  0  0
 36 34  1  0  0  0  0
 35 36  1  0  0  0  0
 39 36  1  0  0  0  0
 41 40  1  0  0  0  0
 43 40  2  0  0  0  0
 47 40  1  0  0  0  0
 44 41  2  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  0  0  0  0
 42 50  1  0  0  0  0
 49 44  1  0  0  0  0
 48 45  2  0  0  0  0
 46 48  1  0  0  0  0
 49 46  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 54 53  1  0  0  0  0
 56 53  2  0  0  0  0
 60 53  1  0  0  0  0
 57 54  2  0  0  0  0
 58 54  1  0  0  0  0
 55 59  1  0  0  0  0
 55 63  1  0  0  0  0
 62 57  1  0  0  0  0
 61 58  2  0  0  0  0
 59 61  1  0  0  0  0
 62 59  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 67 66  1  0  0  0  0
 70 66  1  0  0  0  0
 71 66  1  0  0  0  0
 69 67  1  0  0  0  0
 68 69  1  0  0  0  0
 72 69  1  0  0  0  0
 74 73  1  0  0  0  0
 77 73  1  0  0  0  0
 78 73  1  0  0  0  0
 76 74  1  0  0  0  0
 75 76  1  0  0  0  0
 79 76  1  0  0  0  0
M  END
>  <Mol_ID> (646)
2267

>  <Formula> (646)
C52H78N10O17

>  <MolWeight> (646)
1115.23252

>  <Cat> (646)
S5016

>  <Name> (646)
Isoprinosine

>  <Synonyms> (646)
inosine pranobex, Immunovir, Groprinosin, Delimmun

>  <Target> (646)
Anti-infection,Immunology & Inflammation rel

>  <Form> (646)
salt

>  <CAS> (646)
36703-88-5

>  <URL> (646)
http://selleckchem.com/products/isoprinosine.html

$$$$
Sodium valproate.cdx
csChFnd80/01212114072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (647)
2268

>  <Formula> (647)
C8H15NaO2

>  <MolWeight> (647)
166.19327

>  <Cat> (647)
S1168

>  <Name> (647)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (647)
N/A 

>  <Target> (647)
GABA Receptor, HDAC

>  <CAS> (647)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (647)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6376    3.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    2.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    3.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    3.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (648)
2272

>  <Formula> (648)
C7H6O3

>  <MolWeight> (648)
138.12074

>  <Cat> (648)
S3952

>  <Name> (648)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (648)
protocatechuic aldehyde

>  <Target> (648)
Others

>  <Form> (648)
free base

>  <CAS> (648)
139-85-5

>  <URL> (648)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
S3971 Fusidine.cdx
csChFnd80/01212114072D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4859    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2683    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683    2.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4245    6.6031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9988    8.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1997    5.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9002    3.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9784    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5084    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (649)
2276

>  <Formula> (649)
C31H48O6

>  <MolWeight> (649)
516.70922

>  <Cat> (649)
S3971

>  <Name> (649)
Fusidine

>  <Synonyms> (649)
Fusidic Acid

>  <Target> (649)
Anti-infection

>  <Form> (649)
free base

>  <CAS> (649)
1859240

>  <URL> (649)
http://selleckchem.com/products/fusidine.html

$$$$
Clindamycin.cdx
csChFnd80/01212114072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7576    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    4.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    7.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (650)
2277

>  <Formula> (650)
C18H33ClN2O5S

>  <MolWeight> (650)
424.98302

>  <Cat> (650)
S2830

>  <Name> (650)
Clindamycin

>  <Synonyms> (650)
N/A

>  <Target> (650)
Others

>  <CAS> (650)
18323-44-9

>  <URL> (650)
http://selleckchem.com/products/clindamycin.html

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/01212114072D

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    1.2082    5.3521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (651)
2278

>  <Formula> (651)
C18H34Cl2N2O5S

>  <MolWeight> (651)
461.44396

>  <Cat> (651)
S2457

>  <Name> (651)
Clindamycin HCl 

>  <Target> (651)
50S ribosomal 

>  <Form> (651)
hydrochloride

>  <CAS> (651)
21462-39-5 

>  <URL> (651)
http://www.selleckchem.com/products/Clindamycin-

$$$$
Clindamycin hydrochloride.cdx
csChFnd80/01212114072D

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 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
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M  END
>  <Mol_ID> (652)
2279

>  <Formula> (652)
C34H64Cl2N2O6S

>  <MolWeight> (652)
699.85276

>  <Cat> (652)
S2596

>  <Name> (652)
Clindamycin palmitate HCl

>  <Synonyms> (652)
N/A

>  <Target> (652)
Others

>  <Form> (652)
hydrochloride

>  <CAS> (652)
25507-04-4 

>  <URL> (652)
http://selleckchem.com/products/clindamycin-palmitate-hcl.html

$$$$
spiramycin.cdx
csChFnd80/01212114072D

 59 62  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (653)
2283

>  <Formula> (653)
C43H74N2O14

>  <MolWeight> (653)
843.05266

>  <Cat> (653)
S4082

>  <Name> (653)
spiramycin

>  <Synonyms> (653)
Formacidine

>  <Target> (653)
Anti-infection

>  <CAS> (653)
8025-81-8

>  <URL> (653)
http://selleckchem.com/products/spiramycin.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  6  1  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
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 10 14  2  0  0  0  0
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M  END
>  <Mol_ID> (654)
2288

>  <Formula> (654)
C15H14O6

>  <MolWeight> (654)
290.26806

>  <Cat> (654)
S4722

>  <Name> (654)
(+)-Catechin

>  <Synonyms> (654)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (654)
Others

>  <Form> (654)
Free Base

>  <CAS> (654)
154-23-4

>  <URL> (654)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/01212114072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  3  7  1  0  0  0  0
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 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
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 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (655)
2289

>  <Formula> (655)
C21H18O12

>  <MolWeight> (655)
462.36042

>  <Cat> (655)
S3810

>  <Name> (655)
Scutellarin

>  <Synonyms> (655)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (655)
Others

>  <Form> (655)
free base

>  <CAS> (655)
27740-01-8

>  <URL> (655)
http://www.selleckchem.com/products/scutellarin.html

$$$$
S7448.cdx
csChFnd80/01212114072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.3422    1.9652    0.0000 Ru  0  0  0  0  0  0  0  0  0  0  0  0
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    2.3422    0.5652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2669    2.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3146    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095    3.9930    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  1  0  0  0
  4  5  2  0  0  0  0
  1  6  1  6  0  0  0
  6  7  2  0  0  0  0
  1  8  1  6  0  0  0
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  1 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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A   14
;
M  END
>  <Mol_ID> (656)
2291

>  <Formula> (656)
C5H6ClNO5RRu

>  <MolWeight> (656)
296.62784

>  <Cat> (656)
S7448

>  <Name> (656)
CORM-3

>  <Synonyms> (656)
N/A

>  <Target> (656)
Immunology & Inflammation related

>  <Form> (656)
Complex

>  <CAS> (656)
475473-26-8

>  <URL> (656)
http://www.selleckchem.com/products/corm-3.html

$$$$
Enrofloxacin.cdx
csChFnd80/01212114072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (657)
2294

>  <Formula> (657)
C19H22FN3O3

>  <MolWeight> (657)
359.3946832

>  <Cat> (657)
S3059

>  <Name> (657)
Enrofloxacin

>  <Synonyms> (657)
N/A

>  <Target> (657)
Antifection

>  <Form> (657)
Free Base

>  <CAS> (657)
93106-60-6

>  <URL> (657)
http://www.selleckchem.com/products/enrofloxacin.html

$$$$
untitled.cdx
csChFnd80/01212114072D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
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 13 14  1  0  0  0  0
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  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (658)
2297

>  <Formula> (658)
C21H46NO4P

>  <MolWeight> (658)
407.568001

>  <Cat> (658)
S3056

>  <Name> (658)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (658)
N/A

>  <Target> (658)
Akt

>  <Form> (658)
Free Base

>  <CAS> (658)
58066-85-6

>  <URL> (658)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
Hygromycin B.cdx
csChFnd80/01212114072D

 40 43  0  0  0  0  0  0  0  0999 V2000
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    1.2082    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    8.5856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   10.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0426    4.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3451    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    3.6402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    5.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (659)
2301

>  <Formula> (659)
C20H37N3O13

>  <MolWeight> (659)
527.52008

>  <Cat> (659)
S2908

>  <Name> (659)
Hygromycin B

>  <Synonyms> (659)
N/A

>  <Target> (659)
Antifection

>  <Form> (659)
Free Base

>  <CAS> (659)
31282-04-9

>  <URL> (659)
http://www.selleckchem.com/products/hygromycin-b.html

$$$$
Amikacin sulfate.cdx
csChFnd80/01212114072D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.7009    9.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3870   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    9.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3676    8.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   11.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   10.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5977    8.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    6.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3094   11.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0288   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    6.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9471   13.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726   10.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0288   12.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5784    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6817    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7591    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4589   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726    9.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    3.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6772   10.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   14.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3913   13.0116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4298   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    4.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8762   11.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   14.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870   15.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   15.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169   15.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9467    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    6.1955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    7.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7418    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3026    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 18 12  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  1  0  0  0
 20 28  1  1  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  6  0  0  0
 26 33  1  6  0  0  0
 27 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 31 38  1  1  0  0  0
 31 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (660)
2303

>  <Formula> (660)
C22H47N5O21S2

>  <MolWeight> (660)
781.75948

>  <Cat> (660)
S3065

>  <Name> (660)
Amikacin disulfate

>  <Synonyms> (660)
BB-K8

>  <Target> (660)
Antifection

>  <Form> (660)
Sulfate

>  <CAS> (660)
39831-55-5

>  <URL> (660)
http://www.selleckchem.com/products/amikacin-sulfate.html

$$$$
G-418 sulphate.cdx
csChFnd80/01212114072D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6885    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7949    9.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   10.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3044    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3833    7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    8.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3097   10.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   12.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    9.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8223    8.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1735    7.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    7.3705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2141    9.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348    8.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1480   10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    6.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5135    6.6632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1933    8.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1025    6.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2015    4.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9402    6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    5.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5219    9.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    7.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4047    9.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3997    4.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    9.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   10.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0015    1.6095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566    0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0822    0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9221    2.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1167    2.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    1.0558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    1.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    1.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  9  1  1  0  0  0
  4  8  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  1  0  0  0
 12 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  6  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  1  0  0  0
 21 27  1  6  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  1  0  0  0
 24 31  1  1  0  0  0
 24 29  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (661)
2304

>  <Formula> (661)
C20H44N4O18S2

>  <MolWeight> (661)
692.70936

>  <Cat> (661)
S3028

>  <Name> (661)
Geneticin (G418 Sulfate)

>  <Synonyms> (661)
N/A

>  <Target> (661)
Antifection

>  <Form> (661)
Disulfate

>  <CAS> (661)
108321-42-2

>  <URL> (661)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/01212114072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.1712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.9663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5785    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (662)
2308

>  <Formula> (662)
C20H18ClF2N3O3

>  <MolWeight> (662)
421.8250264

>  <Cat> (662)
S1977

>  <Name> (662)
Sarafloxacin HCl

>  <Synonyms> (662)
N/A

>  <Target> (662)
Antifection

>  <Form> (662)
Hydrochloride

>  <CAS> (662)
91296-87-6

>  <URL> (662)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
Tobramycin.cdx
csChFnd80/01212114072D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    1.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728    1.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  6 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  1  0  0  0
 19 24  1  1  0  0  0
 17 25  1  1  0  0  0
  3 26  1  6  0  0  0
  5 27  1  6  0  0  0
  7 28  1  6  0  0  0
 11 29  1  6  0  0  0
 13 30  1  6  0  0  0
 20 31  1  6  0  0  0
 18 32  1  6  0  0  0
 25 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
>  <Mol_ID> (663)
2313

>  <Formula> (663)
C18H37N5O9

>  <MolWeight> (663)
467.51448

>  <Cat> (663)
S2514

>  <Name> (663)
Tobramycin

>  <Synonyms> (663)
N/A

>  <Target> (663)
Antifection

>  <Form> (663)
Free Base

>  <CAS> (663)
32986-56-4

>  <URL> (663)
http://www.selleckchem.com/products/Tobramycin(free-base).html

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/01212114072D

107115  0  0  0  0  0  0  0  0999 V2000
    1.2082   18.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082   16.6736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   15.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   16.6736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   18.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   18.7736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   18.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   19.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   15.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.5761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   13.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   12.4761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.7761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538   12.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   11.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666   13.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   13.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   14.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   16.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039   16.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   18.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039   18.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   18.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245   18.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8832   18.8757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9370   18.1757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9370   16.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1452   16.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7288   16.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7288   14.6781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2997   11.8854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5121   12.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121   13.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3060   14.6866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   13.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1494   11.8806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7330   11.8806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5079    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914    9.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8832    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6750    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8832    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7245    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9328    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9328    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8790    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7207   19.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245   20.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1452   18.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1452   20.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3534   20.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9370   20.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3534   22.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5617   20.2733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5617   18.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1410   23.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9328   22.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1410   24.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3434   21.9608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412   15.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0872   11.1854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1915    5.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0665    5.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4623    5.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4583    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4583    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (664)
2314

>  <Formula> (664)
C66H76Cl3N9O24

>  <MolWeight> (664)
1485.71454

>  <Cat> (664)
S2575

>  <Name> (664)
Vancomycin HCl (Vancocin)

>  <Synonyms> (664)
N/A

>  <Target> (664)
Antifection

>  <Form> (664)
HCl

>  <CAS> (664)
1404-93-9 

>  <URL> (664)
http://www.selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

$$$$
RELENZA (zanamivir).cdx
csChFnd80/01212114072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2049    3.6415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5073    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    7.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5 10  1  0  0  0  0
 10 11  1  1  0  0  0
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 14 15  1  0  0  0  0
  6 16  1  1  0  0  0
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M  END
>  <Mol_ID> (665)
2316

>  <Formula> (665)
C12H20N4O7

>  <MolWeight> (665)
332.3098

>  <Cat> (665)
S3007

>  <Name> (665)
Zanamivir (Relenza)

>  <Synonyms> (665)
139110-80-8

>  <Target> (665)
Antifection

>  <Form> (665)
Free Base

>  <CAS> (665)
139110-80-8

>  <URL> (665)
http://www.selleckchem.com/products/zanamivir-relenza.html

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (666)
2319

>  <Formula> (666)
C11H11N3O2S

>  <MolWeight> (666)
249.28894

>  <Cat> (666)
S1617

>  <Name> (666)
Sulfapyridine (Dagenan)

>  <Synonyms> (666)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (666)
Antifection

>  <Form> (666)
Free Base

>  <CAS> (666)
144-83-2

>  <URL> (666)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

$$$$
TAK-438.cdx
csChFnd80/01212114072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.8201    2.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6621    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0805    1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998    3.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    3.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    2.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    5.1626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    5.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    4.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    7.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    6.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0564    8.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1761    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1232    4.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4859    4.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2734    4.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
  9 13  1  0  0  0  0
  4  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
  8 18  1  0  0  0  0
  2  6  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (667)
2329

>  <Formula> (667)
C21H20FN3O6S

>  <MolWeight> (667)
461.4634032

>  <Cat> (667)
S8016

>  <Name> (667)
Vonoprazan Fumarate (TAK-438)

>  <Synonyms> (667)
N/A

>  <Target> (667)
Potassium Channel

>  <Form> (667)
Fumarate

>  <CAS> (667)
1260141-27-2

>  <URL> (667)
http://www.selleckchem.com/products/tak-438.html

$$$$
Plerixafor.cdx
csChFnd80/01212114072D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.2008    4.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    6.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8539    6.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0880   10.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4685    8.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013    3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    6.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    4.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    6.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8597    6.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4362    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6858   10.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (668)
2337

>  <Formula> (668)
C28H54N8

>  <MolWeight> (668)
502.78196

>  <Cat> (668)
S8030

>  <Name> (668)
Plerixafor

>  <Synonyms> (668)
N/A

>  <Target> (668)
CXCR

>  <Form> (668)
Free Base

>  <CAS> (668)
110078-46-1

>  <URL> (668)
http://www.selleckchem.com/products/plerixafor.html

$$$$
netilmicin sulfate.cdx
csChFnd80/01212114072D

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    4.0125   20.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (669)
2346

>  <Formula> (669)
C42H92N10O34S5

>  <MolWeight> (669)
1441.55148

>  <Cat> (669)
S4052

>  <Name> (669)
Netilmicin Sulfate

>  <Synonyms> (669)
N/A

>  <Target> (669)
Antifection

>  <Form> (669)
Sulfate

>  <CAS> (669)
7664-93-9

>  <URL> (669)
http://www.selleckchem.com/products/netilmicin-sulfate.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/01212114072D

 58 63  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (670)
2348

>  <Formula> (670)
C42H56F2N8O6

>  <MolWeight> (670)
806.9408464

>  <Cat> (670)
S7015

>  <Name> (670)
Birinapant (TL32711)

>  <Synonyms> (670)
N/A

>  <Target> (670)
Caspase

>  <Form> (670)
Free Base

>  <CAS> (670)
1260251-31-7

>  <URL> (670)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
(+)-JQ1.cdx
csChFnd80/01212114072D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (671)
2353

>  <Formula> (671)
C23H25ClN4O2S

>  <MolWeight> (671)
456.9882

>  <Cat> (671)
S7110

>  <Name> (671)
(+)-JQ1

>  <Synonyms> (671)
N/A

>  <Target> (671)
BET

>  <Form> (671)
Free Base

>  <CAS> (671)
1268524-70-4

>  <URL> (671)
http://www.selleckchem.com/products/jq1.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/01212114072D

 37 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (672)
2364

>  <Formula> (672)
C24H40N2O10S

>  <MolWeight> (672)
548.6468

>  <Cat> (672)
S4127

>  <Name> (672)
Terbutaline Sulfate

>  <Synonyms> (672)
N/A

>  <Target> (672)
Adrenergic Receptor

>  <Form> (672)
Sulfate

>  <CAS> (672)
23031-32-5 

>  <URL> (672)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
Embelin.cdx
csChFnd80/01212114072D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (673)
2372

>  <Formula> (673)
C17H26O4

>  <MolWeight> (673)
294.38594

>  <Cat> (673)
S7025

>  <Name> (673)
Embelin

>  <Synonyms> (673)
Embelic Acid

>  <Target> (673)
IAP

>  <Form> (673)
Free Base

>  <CAS> (673)
550-24-3

>  <URL> (673)
https://www.selleckchem.com/products/embelin.html

$$$$

csChFnd80/01212114072D

 33 33  0  0  0  0  0  0  0  0999 V2000
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   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4618   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (674)
2378

>  <Formula> (674)
C20H19N5Na2O6

>  <MolWeight> (674)
471.3743

>  <Cat> (674)
S1135

>  <Name> (674)
Pemetrexed

>  <Synonyms> (674)
LY-231514

>  <Target> (674)
DHFR, DNA/RNA Synthesis

>  <Form> (674)
Disodium salt

>  <CAS> (674)
150399-23-8

>  <URL> (674)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Imiquimod.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (675)
2381

>  <Formula> (675)
C14H16N4

>  <MolWeight> (675)
240.30364

>  <Cat> (675)
S1211

>  <Name> (675)
Imiquimod

>  <Synonyms> (675)
Aldara

>  <Target> (675)
Immunology & Inflammation related

>  <Form> (675)
Free Base

>  <CAS> (675)
99011-02-6

>  <URL> (675)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/01212114072D

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  6 80  1  6  0  0  0
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 87 90  1  0  0  0  0
 85 91  1  0  0  0  0
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 93 94  1  0  0  0  0
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 99100  1  0  0  0  0
100101  1  0  0  0  0
100102  2  0  0  0  0
 25 23  1  6  0  0  0
M  END
>  <Mol_ID> (676)
2382

>  <Formula> (676)
C55H85N17O25S4

>  <MolWeight> (676)
1512.6223

>  <Cat> (676)
S1214

>  <Name> (676)
Bleomycin sulfate

>  <Synonyms> (676)
Blenoxane

>  <Target> (676)
DNA/RNA Synthesis

>  <Form> (676)
Sulfate

>  <CAS> (676)
9041-93-4

>  <URL> (676)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
Carboplatin.cdx
csChFnd80/01212114072D

 13 10  0  0  0  0  0  0  0  0999 V2000
    3.2875    2.4207    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3875    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0851    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (677)
2383

>  <Formula> (677)
C6H12N2O4Pt

>  <MolWeight> (677)
371.24848

>  <Cat> (677)
S1215

>  <Name> (677)
Carboplatin

>  <Synonyms> (677)
Paraplatin

>  <Target> (677)
DNA/RNA Synthesis

>  <Form> (677)
Free Base

>  <CAS> (677)
41575-94-4

>  <URL> (677)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
Camptothecine.cdx
csChFnd80/01212114072D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (678)
2386

>  <Formula> (678)
C20H16N2O4

>  <MolWeight> (678)
348.35204

>  <Cat> (678)
S1288

>  <Name> (678)
Camptothecin

>  <Synonyms> (678)
N/A

>  <Target> (678)
Topoisomerase

>  <Form> (678)
Free Base

>  <CAS> (678)
2114454

>  <URL> (678)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Oxibendazole.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (679)
2387

>  <Formula> (679)
C12H15N3O3

>  <MolWeight> (679)
249.2658

>  <Cat> (679)
S1851

>  <Name> (679)
Oxibendazole

>  <Synonyms> (679)
N/A

>  <Target> (679)
Others

>  <Form> (679)
Free Base

>  <CAS> (679)
20559-55-1

>  <URL> (679)
http://www.selleckchem.com/products/oxibendazole.html

$$$$
Danofloxacin mesylate.cdx
csChFnd80/01212114072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.2474    5.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    4.7510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    7.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    7.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386    5.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1183    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6567    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4600    8.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    4.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    7.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4842    7.5419    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    5.0749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9877    5.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713    6.8258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8692    8.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7507    4.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    5.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1863    5.0384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1236    3.8519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    6.7474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    1.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3641    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6045    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.7440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 27  1  1  0  0  0
 19 24  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  6  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (680)
2390

>  <Formula> (680)
C20H24FN3O6S

>  <MolWeight> (680)
453.4844632

>  <Cat> (680)
S3058

>  <Name> (680)
Danofloxacin Mesylate

>  <Synonyms> (680)
N/A

>  <Target> (680)
Antifection

>  <Form> (680)
Mesylate

>  <CAS> (680)
119478-55-6

>  <URL> (680)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/01212114072D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (681)
2391

>  <Formula> (681)
C3H9NNa2O7P2

>  <MolWeight> (681)
279.033122

>  <Cat> (681)
S1311

>  <Name> (681)
Pamidronate Disodium

>  <Synonyms> (681)
Aredia

>  <Target> (681)
Others

>  <Form> (681)
Disodium salt

>  <CAS> (681)
57248-88-1

>  <URL> (681)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Ketoconazole.cdx
csChFnd80/01212114072D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (682)
2396

>  <Formula> (682)
C26H28Cl2N4O4

>  <MolWeight> (682)
531.43092

>  <Cat> (682)
S1353

>  <Name> (682)
Ketoconazole

>  <Synonyms> (682)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (682)
P450

>  <Form> (682)
Free Base

>  <CAS> (682)
65277-42-1

>  <URL> (682)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
Cefoselis sulfate.cdx
csChFnd80/01212114072D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.7116    6.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    4.5537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0639    5.9060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4262    2.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4162    3.5638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4262    1.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6344    5.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    3.5638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5089    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8113    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9040    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    1.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6016    3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9967    1.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6943    2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9939    3.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2850    5.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0726    5.7795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0322    4.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5595    5.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7499    3.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    6.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1935    7.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    8.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406    8.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    6.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    8.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    5.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    5.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  1  0  0  0
  8 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  2  0  0  0  0
 20 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (683)
2398

>  <Formula> (683)
C19H24N8O10S3

>  <MolWeight> (683)
620.63646

>  <Cat> (683)
S1371

>  <Name> (683)
Cefoselis sulfate

>  <Synonyms> (683)
N/A

>  <Target> (683)
Others

>  <Form> (683)
Sulfate

>  <CAS> (683)
122841-12-7

>  <URL> (683)
http://www.selleckchem.com/products/Cefoselis-sulfate.html

$$$$
Mizoribine.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (684)
2400

>  <Formula> (684)
C9H13N3O6

>  <MolWeight> (684)
259.21602

>  <Cat> (684)
S1384

>  <Name> (684)
Mizoribine (Bredinin)

>  <Synonyms> (684)
HE 69

>  <Target> (684)
DNA/RNA Synthesis

>  <Form> (684)
Free Base

>  <CAS> (684)
50924-49-7

>  <URL> (684)
http://www.selleckchem.com/products/Mizoribine.html

$$$$
Risedronate sodium.cdx
csChFnd80/01212114072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7046    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.4022    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.5413    1.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    1.3523    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    4.3921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.4022    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1496    4.6146    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2665    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1166    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790    0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (685)
2402

>  <Formula> (685)
C7H10NNaO7P2

>  <MolWeight> (685)
305.094092

>  <Cat> (685)
S1428

>  <Name> (685)
Risedronate sodium

>  <Synonyms> (685)
Actonel

>  <Target> (685)
Others

>  <Form> (685)
Sodium salt

>  <CAS> (685)
115436-72-1

>  <URL> (685)
http://www.selleckchem.com/products/Risedronate-sodium.html

$$$$
Marbofloxacin.cdx
csChFnd80/01212114072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0241    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    4.8903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8116    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4405    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2323    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 12  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (686)
2404

>  <Formula> (686)
C17H19FN4O4

>  <MolWeight> (686)
362.3555632

>  <Cat> (686)
S1464

>  <Name> (686)
Marbofloxacin

>  <Synonyms> (686)
Marbocyl, Zeniquin

>  <Target> (686)
Topoisomerase

>  <Form> (686)
Free Base

>  <CAS> (686)
115550-35-1

>  <URL> (686)
http://www.selleckchem.com/products/Marbofloxacin.html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (687)
2408

>  <Formula> (687)
C16H18FN3O3

>  <MolWeight> (687)
319.3308232

>  <Cat> (687)
S1509

>  <Name> (687)
Norfloxacin (Norxacin)

>  <Synonyms> (687)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (687)
Others

>  <Form> (687)
Free Base

>  <CAS> (687)
70458-96-7

>  <URL> (687)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/01212114072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (688)
2409

>  <Formula> (688)
C8H14N3O6P

>  <MolWeight> (688)
279.187021

>  <Cat> (688)
S1516

>  <Name> (688)
Cidofovir (Vistide)

>  <Synonyms> (688)
Vistide

>  <Target> (688)
Others

>  <Form> (688)
Free Base

>  <CAS> (688)
113852-37-2

>  <URL> (688)
http://www.selleckchem.com/products/Cidofovir.html

$$$$

csChFnd80/01212114072D

 47 52  0  0  0  0  0  0  0  0999 V2000
    5.0095    7.0737    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    5.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    8.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    7.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   12.3639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355   13.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   13.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   12.5999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537   11.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   12.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101   11.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226   11.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552   12.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920   14.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   15.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   14.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   12.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167   12.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225   14.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200   13.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002   16.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455    5.3882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6355    6.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    6.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    5.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5537    4.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709    4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    5.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101    4.2054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5226    4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    5.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9920    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    8.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    7.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    5.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6167    5.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5225    7.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2200    6.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2002    9.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 25  1  0  0  0  0
 22 23  1  0  0  0  0
 20 22  1  0  0  0  0
 18 26  1  0  0  0  0
  9 15  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 37 42  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 43 44  1  0  0  0  0
 41 43  1  0  0  0  0
 39 47  1  0  0  0  0
 30 36  1  6  0  0  0
M  END
>  <Mol_ID> (689)
2413

>  <Formula> (689)
C28H38N12O6S

>  <MolWeight> (689)
670.74312

>  <Cat> (689)
S3165

>  <Name> (689)
Abacavir sulfate

>  <Synonyms> (689)
N/A 

>  <Target> (689)
Reverse Transcriptase

>  <Form> (689)
Sulfate

>  <CAS> (689)
188062-50-2

>  <URL> (689)
http://www.selleckchem.com/products/abacavir-sulfate.html

$$$$
Amikacin hydrate.cdx
csChFnd80/01212114072D

 43 43  0  0  0  0  0  0  0  0999 V2000
    3.3446    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3446    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5612    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7779    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5612    4.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1321    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9945    3.5049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2028    2.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4194    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6361    2.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6361    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4194    4.9098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8485    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4194    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8485    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0609    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0609    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4858    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6982    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9107    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2734    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8199    9.9430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8199    8.5382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0366    7.8357    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.2532    8.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2532    9.9430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0366   10.6455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4657   10.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075   10.6430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0366   12.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6075    7.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4657   12.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   22.8016    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  6  0  0  0
  6  9  1  1  0  0  0
  2 10  1  1  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 13 12  1  1  0  0  0
  5 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  1  0  0  0
 15 21  1  6  0  0  0
 19 22  1  6  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 35 37  1  1  0  0  0
 31 38  1  1  0  0  0
 36 39  1  6  0  0  0
 32 40  1  6  0  0  0
 37 41  1  0  0  0  0
 20 33  1  0  0  0  0
A   42
R
M  END
>  <Mol_ID> (690)
2414

>  <Formula> (690)
C22H45N5O14R

>  <MolWeight> (690)
603.6178

>  <Cat> (690)
S3122

>  <Name> (690)
Amikacin hydrate

>  <Synonyms> (690)
N/A 

>  <Target> (690)
Antifection

>  <Form> (690)
Hydrate

>  <CAS> (690)
1257517-67-1

>  <URL> (690)
http://www.selleckchem.com/products/amikacin-hydrate.html

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/01212114072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.7353    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1948    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    3.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    4.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    4.2659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8629    4.2659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8629    5.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    3.8333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172    4.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1943    6.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4763    6.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    5.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2297    4.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255    7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6446    2.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    8.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901    7.7155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.1396    7.6708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.1784    1.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  1  0  0  0
 17 27  1  1  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (691)
2417

>  <Formula> (691)
C19H20N3NaO6S

>  <MolWeight> (691)
441.43337

>  <Cat> (691)
S2563

>  <Name> (691)
Oxacillin sodium monohydrate

>  <Synonyms> (691)
N/A

>  <Target> (691)
Antifection

>  <Form> (691)
Sodium Salt & hydrate

>  <CAS> (691)
7240-38-2

>  <URL> (691)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (692)
2419

>  <Formula> (692)
C9H13N3O5

>  <MolWeight> (692)
243.21662

>  <Cat> (692)
S1648

>  <Name> (692)
Cytarabine

>  <Synonyms> (692)
N/A 

>  <Target> (692)
Others

>  <Form> (692)
Free Base

>  <CAS> (692)
147-94-4

>  <URL> (692)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
Deferiprone.cdx
csChFnd80/01212114072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (693)
2423

>  <Formula> (693)
C7H9NO2

>  <MolWeight> (693)
139.15186

>  <Cat> (693)
S4067

>  <Name> (693)
Deferiprone

>  <Synonyms> (693)
N/A

>  <Target> (693)
Others

>  <Form> (693)
Free Base

>  <CAS> (693)
30652-11-0

>  <URL> (693)
http://www.selleckchem.com/products/deferiprone.html

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.3322    3.9229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1551    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    3.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    5.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181    5.0555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.9129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  1  0  0  0
M  END
>  <Mol_ID> (694)
2424

>  <Formula> (694)
C11H13ClN2S

>  <MolWeight> (694)
240.75232

>  <Cat> (694)
S1939

>  <Name> (694)
(-)-Tetramisole 

>  <Synonyms> (694)
Ergamisol

>  <Target> (694)
Immunology & Inflammation related

>  <Form> (694)
Hydrochloride

>  <CAS> (694)
16595-80-5 

>  <URL> (694)
http://www.selleckchem.com/products/Levamisole-Hydrochloride(Ergamisol).html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/01212114072D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5921    1.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  0  0  0
M  END
>  <Mol_ID> (695)
2425

>  <Formula> (695)
C3H6N2O2

>  <MolWeight> (695)
102.09194

>  <Cat> (695)
S1998

>  <Name> (695)
D-Cycloserine

>  <Synonyms> (695)
Seromycin

>  <Target> (695)
Antifection

>  <Form> (695)
Free Base

>  <CAS> (695)
68-41-7

>  <URL> (695)
http://www.selleckchem.com/products/D-Cycloserine.html

$$$$
Rheochrysidin.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (696)
2429

>  <Formula> (696)
C16H12O5

>  <MolWeight> (696)
284.26348

>  <Cat> (696)
S2395

>  <Name> (696)
Rheochrysidin (Physcione)

>  <Synonyms> (696)
Physcion, Physcione, Parietin, Emodin 3-methyl ether, NSC 251670 

>  <Target> (696)
Others

>  <Form> (696)
Free Base

>  <CAS> (696)
521-61-9

>  <URL> (696)
http://www.selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Itraconazole.cdx
csChFnd80/01212114072D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (697)
2438

>  <Formula> (697)
C35H38Cl2N8O4

>  <MolWeight> (697)
705.63342

>  <Cat> (697)
S2476

>  <Name> (697)
Itraconazole (Sporanox)

>  <Synonyms> (697)
Sporanox

>  <Target> (697)
P450 (e.g. CYP17)

>  <Form> (697)
Free Base

>  <CAS> (697)
84625-61-6

>  <URL> (697)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/01212114072D

 35 37  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (698)
2441

>  <Formula> (698)
C22H23ClN2O8

>  <MolWeight> (698)
478.87962

>  <Cat> (698)
S2527

>  <Name> (698)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (698)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (698)
Antifection

>  <Form> (698)
Hydrochloride 

>  <CAS> (698)
3963-95-9

>  <URL> (698)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    3.5990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5990    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8072    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  2  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (699)
2442

>  <Formula> (699)
C10H12N2O5S

>  <MolWeight> (699)
272.27768

>  <Cat> (699)
S2530

>  <Name> (699)
7-Aminocephalosporanic acid

>  <Synonyms> (699)
7-ACA 

>  <Target> (699)
Others

>  <Form> (699)
Free Base

>  <CAS> (699)
957-68-6

>  <URL> (699)
http://www.selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/01212114072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
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  2 18  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (700)
2449

>  <Formula> (700)
C17H20ClF2N3O3

>  <MolWeight> (700)
387.8088064

>  <Cat> (700)
S2539

>  <Name> (700)
Lomefloxacin hydrochloride (Maxaquin)

>  <Synonyms> (700)
Maxaquin, Okacyn, Uniquin

>  <Target> (700)
Antifection

>  <Form> (700)
Hydrochloride 

>  <CAS> (700)
98079-52-8

>  <URL> (700)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

$$$$
Neomycin sulfate.cdx
csChFnd80/01212114072D

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.0639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    9.6639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.9639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    9.6639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   11.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.7639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   13.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.5688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   13.8566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    7.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.5415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5413    5.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413    5.3290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6413    6.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9413    7.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4462    6.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    4.1208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    6.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6389    8.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0389    8.9621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8618    7.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1933    8.2621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.3220   10.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3220    7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1761    6.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5965    9.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5965    8.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089    7.8147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0214    8.5147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0214    9.9147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8089   10.6147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8089   12.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2296    7.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8089    6.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2296   10.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0172    5.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1290    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
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  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  4 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  6  0  0  0
 16 20  1  6  0  0  0
 17 21  1  1  0  0  0
 18 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 27 28  1  6  0  0  0
 26 29  1  6  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  6  0  0  0
 35 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  1  0  0  0
 40 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
M  END
>  <Mol_ID> (701)
2453

>  <Formula> (701)
C23H48N6O17S

>  <MolWeight> (701)
712.72222

>  <Cat> (701)
S2568

>  <Name> (701)
Neomycin sulfate

>  <Synonyms> (701)
N/A

>  <Target> (701)
Antifection

>  <Form> (701)
Sulfate

>  <CAS> (701)
1405-10-3

>  <URL> (701)
http://www.selleckchem.com/products/Neomycin-sulfate.html

$$$$
Flubendazole.cdx
csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (702)
2466

>  <Formula> (702)
C16H12FN3O3

>  <MolWeight> (702)
313.2831832

>  <Cat> (702)
S1837

>  <Name> (702)
Flubendazole (Flutelmium)

>  <Synonyms> (702)
N/A 

>  <Target> (702)
Others

>  <Form> (702)
Free Base

>  <CAS> (702)
31430-15-6

>  <URL> (702)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Streptomycin sulfate.cdx
csChFnd80/01212114072D

 99100  0  0  0  0  0  0  0  0999 V2000
    1.4868    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    8.4969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9523    8.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    8.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    4.3871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2188   15.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4094   14.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6796   13.6090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7592   14.4524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5685   15.8090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2983   16.3222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0293   13.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1246   12.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6480   16.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1119   11.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6030   14.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   12.6580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3193   12.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9755   11.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1619   10.5437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2106   11.3829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2452    9.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   10.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9031    2.0195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9031    4.7594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2188    4.7932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (703)
2468

>  <Formula> (703)
C42H84N14O36S3

>  <MolWeight> (703)
1457.38356

>  <Cat> (703)
S2572

>  <Name> (703)
Streptomycin sulfate

>  <Synonyms> (703)
N/A

>  <Target> (703)
Antifection

>  <Form> (703)
1.5 Sulfate

>  <CAS> (703)
3810-74-0 

>  <URL> (703)
http://www.selleckchem.com/products/streptomycin-sulfate.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/01212114072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (704)
2469

>  <Formula> (704)
C18H34ClN2O8PS

>  <MolWeight> (704)
504.962921

>  <Cat> (704)
S2048

>  <Name> (704)
Clindamycin phosphate

>  <Synonyms> (704)
N/A

>  <Target> (704)
Antifection

>  <Form> (704)
Free Base

>  <CAS> (704)
24729-96-2

>  <URL> (704)
http://www.selleckchem.com/products/clindamycin-phosphate.html

$$$$
Etidronate.cdx
csChFnd80/01212114072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.9080    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  3  1  0  0  0  0
  7  8  2  0  0  0  0
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  7 10  1  0  0  0  0
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  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (705)
2470

>  <Formula> (705)
C2H8O7P2

>  <MolWeight> (705)
206.028242

>  <Cat> (705)
S1857

>  <Name> (705)
Etidronate (Didronel)

>  <Synonyms> (705)
N/A 

>  <Target> (705)
phosphatase

>  <Form> (705)
Free Base

>  <CAS> (705)
2809-21-4

>  <URL> (705)
http://www.selleckchem.com/products/etidronate-didronel.html

$$$$

csChFnd80/01212114072D

 55 55  0  0  0  0  0  0  0  0999 V2000
    7.4622    9.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 50  1  0  0  0  0
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 51 55  1  0  0  0  0
M  END
>  <Mol_ID> (706)
2477

>  <Formula> (706)
C25H46N14O11S

>  <MolWeight> (706)
750.78494

>  <Cat> (706)
S4234

>  <Name> (706)
Capreomycin Sulfate

>  <Synonyms> (706)
N/A

>  <Target> (706)
Antifection

>  <Form> (706)
Sulfate

>  <CAS> (706)
1405-37-4

>  <URL> (706)
http://www.selleckchem.com/products/capreomycin-sulfate.html

$$$$
Paromomycin Sulfate.cdx
csChFnd80/01212114072D

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.4298   11.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4313   10.1531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6487    9.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8643   10.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8653   11.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454   12.2617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6454   13.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188    9.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   12.2580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487    8.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    9.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   14.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892   10.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7697    8.8351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1532    8.5912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0563    9.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5758   10.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   11.2315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3893   11.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134   12.5470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4350    9.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698    7.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321    7.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4158    6.4735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7015    5.0775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0677    4.9172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6720    6.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6490    7.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    6.0647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    4.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7676    3.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0466    6.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040    7.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1568    3.7048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8905    2.2950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9519    1.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2797    1.8337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5460    3.2131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4860    4.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8687    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9411    2.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    0.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5673    1.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9395    5.0574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.5522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    3.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  2  8  1  1  0  0  0
  1  9  1  6  0  0  0
  3 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 13 19  1  1  0  0  0
 18 20  1  1  0  0  0
 16 21  1  1  0  0  0
 14 22  1  1  0  0  0
 15 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 37 42  1  1  0  0  0
 35 43  1  1  0  0  0
 36 44  1  6  0  0  0
 34 45  1  6  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  0  0  0  0
M  END
>  <Mol_ID> (707)
2481

>  <Formula> (707)
C23H47N5O18S

>  <MolWeight> (707)
713.70698

>  <Cat> (707)
S4183

>  <Name> (707)
Paromomycin Sulfate

>  <Synonyms> (707)
N/A

>  <Target> (707)
Antifection

>  <Form> (707)
Sulfate

>  <CAS> (707)
1263-89-4

>  <URL> (707)
http://www.selleckchem.com/products/paromomycin-sulfate.html

$$$$

csChFnd80/01212114072D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    6.7958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    8.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (708)
2482

>  <Formula> (708)
C26H24N6O4S

>  <MolWeight> (708)
516.57156

>  <Cat> (708)
S4236

>  <Name> (708)
Proflavine Hemisulfate

>  <Synonyms> (708)
N/A

>  <Target> (708)
Antifection

>  <Form> (708)
Sulfate

>  <CAS> (708)
1811-28-5

>  <URL> (708)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/01212114072D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (709)
2483

>  <Formula> (709)
C6H10NaO6

>  <MolWeight> (709)
201.12977

>  <Cat> (709)
S4245

>  <Name> (709)
Sodium ascorbate

>  <Synonyms> (709)
N/A

>  <Target> (709)
Vitamin

>  <Form> (709)
Sodium Salt

>  <CAS> (709)
134-03-2

>  <URL> (709)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/01212114072D

 32 24  0  0  0  0  0  0  0  0999 V2000
    8.5664    2.9021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7788    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341    4.2263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9086    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    0.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    0.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4077    0.1069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3476    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   14.5917    5.6146    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.1750    6.8542    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    6.8164    4.2875    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
    6.2330    7.8604    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    9.1959    7.7292    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.3476    5.3813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5600    4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    5.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    1.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    2.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    2.2986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9123    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    3.7986    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 23  1  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (710)
2484

>  <Formula> (710)
C12H10BiK5O14+2

>  <MolWeight> (710)
782.67128

>  <Cat> (710)
S4093

>  <Name> (710)
Bismuth Subcitrate Potassium

>  <Synonyms> (710)
N/A

>  <Target> (710)
Antifection

>  <Form> (710)
Potassium salt

>  <CAS> (710)
880149-29-1

>  <URL> (710)
http://www.selleckchem.com/products/bismuth-subcitrate-potassium.html

$$$$
Colistin sulfate.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (711)
2486

>  <Formula> (711)
C104H206N32O46S5

>  <MolWeight> (711)
2801.26024

>  <Cat> (711)
S4029

>  <Name> (711)
Colistin Sulfate

>  <Synonyms> (711)
N/A

>  <Target> (711)
Antifection

>  <Form> (711)
Sulfate

>  <CAS> (711)
1264-72-8

>  <URL> (711)
http://www.selleckchem.com/products/colistin-sulfate.html

$$$$
DBeQ.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (712)
2487

>  <Formula> (712)
C22H20N4

>  <MolWeight> (712)
340.421

>  <Cat> (712)
S7199

>  <Name> (712)
DBeQ

>  <Synonyms> (712)
N/A

>  <Target> (712)
p97

>  <Form> (712)
Free Base

>  <CAS> (712)
177355-84-9

>  <URL> (712)
http://www.selleckchem.com/products/dbeq.html

$$$$
E-64.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (713)
2489

>  <Formula> (713)
C15H27N5O5

>  <MolWeight> (713)
357.40538

>  <Cat> (713)
S7379

>  <Name> (713)
E-64

>  <Synonyms> (713)
N/A

>  <Target> (713)
Cysteine Protease

>  <Form> (713)
Free Base

>  <CAS> (713)
66701-25-5

>  <URL> (713)
http://www.selleckchem.com/products/e-64.html

$$$$
Xanthohumol.cdx
csChFnd80/01212114072D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (714)
2495

>  <Formula> (714)
C21H22O5

>  <MolWeight> (714)
354.39638

>  <Cat> (714)
S7889

>  <Name> (714)
Xanthohumol

>  <Synonyms> (714)
N/A

>  <Target> (714)
COX

>  <Form> (714)
Free Base

>  <CAS> (714)
6754-58-1

>  <URL> (714)
http://www.selleckchem.com/products/xanthohumol.html

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (715)
2500

>  <Formula> (715)
C22H28FNa2O8P

>  <MolWeight> (715)
516.4046242

>  <Cat> (715)
S4028

>  <Name> (715)
Dexamethasone Sodium Phosphate

>  <Synonyms> (715)
N/A

>  <Target> (715)
IL Receptor

>  <Form> (715)
Disodium salt

>  <CAS> (715)
55203-24-2

>  <URL> (715)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (716)
2502

>  <Formula> (716)
C16H31N2O8P

>  <MolWeight> (716)
410.399701

>  <Cat> (716)
S2597

>  <Name> (716)
Oseltamivir Phosphate

>  <Synonyms> (716)
N/A

>  <Target> (716)
Antifection

>  <Form> (716)
Phosphate salt

>  <CAS> (716)
204255-11-8

>  <URL> (716)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
BQ-123.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (717)
2521

>  <Formula> (717)
C31H42N6O7

>  <MolWeight> (717)
610.70118

>  <Cat> (717)
S7883

>  <Name> (717)
BQ-123

>  <Synonyms> (717)
N/A

>  <Target> (717)
Endothelin Receptor

>  <Form> (717)
Free Base

>  <CAS> (717)
136553-81-6

>  <URL> (717)
http://www.selleckchem.com/products/bq-123.html

$$$$
Oltipraz.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (718)
2523

>  <Formula> (718)
C8H6N2S3

>  <MolWeight> (718)
226.34164

>  <Cat> (718)
S7864

>  <Name> (718)
Oltipraz

>  <Synonyms> (718)
N/A

>  <Target> (718)
Nrf2

>  <Form> (718)
Free Base

>  <CAS> (718)
64224-21-1

>  <URL> (718)
http://www.selleckchem.com/products/oltipraz.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (719)
2527

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C26H44NNaO6S

>  <MolWeight> (719)
521.68543

>  <Cat> (719)
S7896

>  <Name> (719)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (719)
N/A

>  <Target> (719)
Antifection

>  <Form> (719)
sodium salt

>  <CAS> (719)
35807-85-3

>  <URL> (719)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
Oleuropein.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (720)
2532

>  <Formula> (720)
C25H32O13

>  <MolWeight> (720)
540.51378

>  <Cat> (720)
S7867

>  <Name> (720)
Oleuropein

>  <Synonyms> (720)
N/A

>  <Target> (720)
ROS

>  <Form> (720)
Free Base

>  <CAS> (720)
32619-42-4

>  <URL> (720)
http://www.selleckchem.com/products/oleuropein.html

$$$$
Vidofludimus .cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (721)
2535

>  <Formula> (721)
C20H18FNO4

>  <MolWeight> (721)
355.3596232

>  <Cat> (721)
S7262

>  <Name> (721)
Vidofludimus

>  <Synonyms> (721)
SC12267, 4SC-101

>  <Target> (721)
Dehydrogenase

>  <Form> (721)
Free Base

>  <CAS> (721)
717824-30-1

>  <URL> (721)
http://www.selleckchem.com/products/vidofludimus.html

$$$$
BIO-acetoxime (GSK-3 Inhibitor X).cdx
csChFnd80/01212114072D

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>  <Mol_ID> (722)
2552

>  <Formula> (722)
C18H12BrN3O3

>  <MolWeight> (722)
398.21018

>  <Cat> (722)
S7915

>  <Name> (722)
BIO-acetoxime

>  <Synonyms> (722)
N/A

>  <Target> (722)
GSK-3

>  <Form> (722)
Free Base

>  <CAS> (722)
667463-85-6

>  <URL> (722)
http://www.selleck.cn/products/bio-acetoxime.html

$$$$

csChFnd80/01212114072D

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   15.7605   11.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485   11.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   11.8956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (723)
2559

>  <Formula> (723)
C52H86O21

>  <MolWeight> (723)
1047.22664

>  <Cat> (723)
S5151

>  <Name> (723)
Gypenoside

>  <Synonyms> (723)
N/A

>  <Target> (723)
Others

>  <URL> (723)
http://www.selleckchem.com/products/gypenoside.html

$$$$

csChFnd80/01212114072D

  1  0  0  0  0  0  0  0  0  0999 V2000
   15.0250  -12.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (724)
2562

>  <Formula> (724)
R

>  <Cat> (724)
S5104

>  <Name> (724)
Tea polyphenol

>  <Synonyms> (724)
N/A

>  <Target> (724)
Others

>  <CAS> (724)
84650-60-2

>  <URL> (724)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5120 Elemicin.cdx
csChFnd80/01212114072D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (725)
2563

>  <Formula> (725)
C12H16O3

>  <MolWeight> (725)
208.25364

>  <Cat> (725)
S5120

>  <Name> (725)
Elemicin

>  <Synonyms> (725)
3,4,5-trimethoxyallylbenzene

>  <Target> (725)
Others

>  <Form> (725)
free base

>  <CAS> (725)
487-11-6

>  <URL> (725)
http://www.selleckchem.com/products/elemicin.html

$$$$
S5121 Phytol.cdx
csChFnd80/01212114072D

 21 20  0  0  0  0  0  0  0  0999 V2000
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (726)
2564

>  <Formula> (726)
C20H40O

>  <MolWeight> (726)
296.531

>  <Cat> (726)
S5121

>  <Name> (726)
Phytol

>  <Synonyms> (726)
trans-Phytol

>  <Target> (726)
PPAR¦Á

>  <Form> (726)
free base

>  <CAS> (726)
150-86-7

>  <URL> (726)
http://www.selleckchem.com/products/phytol.html

$$$$
S5138 Citral.cdx
csChFnd80/01212114072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (727)
2566

>  <Formula> (727)
C10H16O

>  <MolWeight> (727)
152.23344

>  <Cat> (727)
S5138

>  <Name> (727)
Citral

>  <Synonyms> (727)
Geranialdehyde

>  <Target> (727)
Others

>  <Form> (727)
free base

>  <CAS> (727)
5392-40-5

>  <URL> (727)
http://www.selleckchem.com/products/citral.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/01212114072D

 10  9  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (728)
2567

>  <Formula> (728)
C8H16O2

>  <MolWeight> (728)
144.21144

>  <Cat> (728)
S3944

>  <Name> (728)
Valproic acid

>  <Synonyms> (728)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (728)
HDAC1

>  <Form> (728)
free base

>  <CAS> (728)
99-66-1

>  <URL> (728)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S3953 L-Lysine hydrochloride.cdx
csChFnd80/01212114072D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (729)
2569

>  <Formula> (729)
C6H15ClN2O2

>  <MolWeight> (729)
182.6485

>  <Cat> (729)
S3953

>  <Name> (729)
L-Lysine hydrochloride

>  <Synonyms> (729)
N/A

>  <Target> (729)
Others

>  <Form> (729)
hydrochloride

>  <CAS> (729)
657-27-2

>  <URL> (729)
http://www.selleckchem.com/products/l-lysine-hydrochloride.html

$$$$
S5173 2'-Hydroxy-4'-methylacetophenone.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6522    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2225    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8646    4.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (730)
2576

>  <Formula> (730)
C9H10O2

>  <MolWeight> (730)
150.1745

>  <Cat> (730)
S5173

>  <Name> (730)
2'-Hydroxy-4'-methylacetophenone

>  <Synonyms> (730)
N/A

>  <Target> (730)
Others

>  <Form> (730)
free base

>  <CAS> (730)
6921-64-8

>  <URL> (730)
http://www.selleckchem.com/products/2-hydroxy-4-methylacetophenone.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (731)
2582

>  <Formula> (731)
C10H14O

>  <MolWeight> (731)
150.21756

>  <Cat> (731)
S3788

>  <Name> (731)
Carvacrol

>  <Synonyms> (731)
cymophenol

>  <Target> (731)
Others

>  <Form> (731)
free base

>  <CAS> (731)
499-75-2

>  <URL> (731)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3860 Allicin.cdx
csChFnd80/01212114072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.7322    0.8980    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8638    0.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5105    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5877    0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (732)
2587

>  <Formula> (732)
C6H10OS2

>  <MolWeight> (732)
162.273

>  <Cat> (732)
S3860

>  <Name> (732)
Allicin

>  <Synonyms> (732)
diallyl thiosulfinate

>  <Target> (732)
Others

>  <Form> (732)
free base

>  <CAS> (732)
539-86-6

>  <URL> (732)
http://www.selleckchem.com/products/allicin.html

$$$$
S3762 methylnonylketone.cdx
csChFnd80/01212114072D

 12 11  0  0  0  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (733)
2589

>  <Formula> (733)
C11H22O

>  <MolWeight> (733)
170.29178

>  <Cat> (733)
S3762

>  <Name> (733)
Methylnonylketone

>  <Synonyms> (733)
2-Undecanone, IBI-246

>  <Target> (733)
Others

>  <Form> (733)
free base

>  <CAS> (733)
112-12-9

>  <URL> (733)
http://www.selleckchem.com/products/methylnonylketone.html

$$$$
S5105 Proanthocyanidins.cdx
csChFnd80/01212114072D

 43 48  0  0  0  0  0  0  0  0999 V2000
    6.0914    6.7401    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4396    7.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    5.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0914    8.1290    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4455    6.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8327    8.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8006    4.3250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6406    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608    8.8388    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3120    8.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7680    6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1553    8.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3775    3.0381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4117    4.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8608   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1561    7.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7177    5.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    1.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    3.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    8.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5041    8.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682    4.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1258    2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1905    3.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    8.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   10.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    1.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    3.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5391    2.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2479    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9534    2.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 19  2  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 29  2  0  0  0  0
 24 31  2  0  0  0  0
 24 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 31  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 30 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 39  2  0  0  0  0
 36 41  2  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (734)
2590

>  <Formula> (734)
C30H26O13

>  <MolWeight> (734)
594.51964

>  <Cat> (734)
S5105

>  <Name> (734)
Proanthocyanidins

>  <Synonyms> (734)
condensed tannins

>  <Target> (734)
others

>  <Form> (734)
free base

>  <CAS> (734)
20347-71-1

>  <URL> (734)
http://www.selleckchem.com/products/proanthocyanidins.html

$$$$
S3801 Sodium Houttuyfonate.cdx
csChFnd80/01212114072D

 21 19  0  0  0  0  0  0  0  0999 V2000
   14.5492    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4865    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4871    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6496    1.9007    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (735)
2595

>  <Formula> (735)
C14H27NaO5S

>  <MolWeight> (735)
330.41595

>  <Cat> (735)
S3801

>  <Name> (735)
Sodium Houttuyfonate

>  <Synonyms> (735)
N/A

>  <Target> (735)
Antifection

>  <Form> (735)
sodium salt

>  <CAS> (735)
1847-58-1

>  <URL> (735)
http://www.selleckchem.com/products/sodium-houttuyfonate.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/01212114072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3289    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (736)
2596

>  <Formula> (736)
C18H24O

>  <MolWeight> (736)
256.38256

>  <Cat> (736)
S3813

>  <Name> (736)
Bakuchiol

>  <Synonyms> (736)
(S)-(+)-Bakuchiol

>  <Target> (736)
Immunology & Inflammation related

>  <Form> (736)
free base

>  <CAS> (736)
10309-37-2

>  <URL> (736)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/01212114072D

 36 37  0  0  0  0  0  0  0  0999 V2000
    6.0407    7.7146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0407    6.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2573    5.6073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4740    6.3098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4740    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8282    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    5.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    9.8171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4698    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6864    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9031    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6864    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    6.3098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4689    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    7.9990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3923    6.7824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3324    5.7383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5253    9.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    9.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    4.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    5.4756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    4.0756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6963    6.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2963    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0963    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  1 10  1  6  0  0  0
  3 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 11  1  6  0  0  0
 13 18  1  6  0  0  0
 15 19  1  6  0  0  0
 16 20  1  1  0  0  0
 14 21  1  1  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 23  7  1  1  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 26 30  1  6  0  0  0
 27 31  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (737)
2600

>  <Formula> (737)
C17H36N4O14S

>  <MolWeight> (737)
552.55114

>  <Cat> (737)
S4215

>  <Name> (737)
Ribostamycin Sulfate

>  <Synonyms> (737)
N/A

>  <Target> (737)
Antifection

>  <Form> (737)
Sulfate

>  <CAS> (737)
53797-35-6

>  <URL> (737)
http://www.selleckchem.com/products/ribostamycin-sulfate.html

$$$$
tetramisole hydrochloride.cdx
csChFnd80/01212114072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8230    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    3.4131    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    3.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3088    2.2805    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7088    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4088    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (738)
2601

>  <Formula> (738)
C11H13ClN2S

>  <MolWeight> (738)
240.75232

>  <Cat> (738)
S4094

>  <Name> (738)
Tetramisole HCl

>  <Synonyms> (738)
N/A

>  <Target> (738)
Antifection

>  <Form> (738)
Hydrochloride

>  <CAS> (738)
5086-74-8, 5036-02-2(free base)

>  <URL> (738)
http://www.selleckchem.com/products/tetramisole-hcl.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/01212114072D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0757    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8528    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    4.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7152    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0788    2.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    5.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    6.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    4.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    4.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    8.9283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  6  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (739)
2605

>  <Formula> (739)
C23H28ClN3O7

>  <MolWeight> (739)
493.93732

>  <Cat> (739)
S4226

>  <Name> (739)
Minocycline HCl

>  <Synonyms> (739)
N/A

>  <Target> (739)
Antifectio

>  <Form> (739)
Hydrochloride

>  <CAS> (739)
13614-98-7

>  <URL> (739)
http://www.selleckchem.com/products/minocycline-hcl.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/01212114072D

 44 46  0  0  0  0  0  0  0  0999 V2000
    8.5918    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5918    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3767    6.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8069    6.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767    8.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8069    8.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0160    6.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1488    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3767   10.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0160    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4169    5.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    8.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1102    9.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    5.8793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9397   10.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5681    9.0469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.2389    7.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3173   10.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0440    4.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   15.6778   10.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7062   11.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    5.8968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4506    8.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    3.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3909    9.0047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3909    6.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    9.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5495    5.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7649    1.3637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1213    1.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060    2.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4119    0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  7  9  1  0  0  0  0
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 11 15  1  6  0  0  0
 16 12  1  6  0  0  0
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 18 15  1  6  0  0  0
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 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  0  0  0  0
 22 29  1  1  0  0  0
 23 30  1  0  0  0  0
 23 31  1  1  0  0  0
 24 32  1  1  0  0  0
 24 30  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 28 33  1  0  0  0  0
 30 35  1  6  0  0  0
 31 36  1  0  0  0  0
 33 37  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (740)
2610

>  <Formula> (740)
C21H43N5O15S

>  <MolWeight> (740)
637.65562

>  <Cat> (740)
S4254

>  <Name> (740)
Apramycin Sulfate

>  <Synonyms> (740)
N/A

>  <Target> (740)
Antifection

>  <Form> (740)
Sulfate

>  <CAS> (740)
65710-07-8

>  <URL> (740)
http://www.selleckchem.com/products/apramycin-sulfate.html

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8702    1.3927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    0.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2713    4.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2909    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 12  9  1  6  0  0  0
 15 20  1  1  0  0  0
 13 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (741)
2616

>  <Formula> (741)
C16H17N3O4S

>  <MolWeight> (741)
347.38888

>  <Cat> (741)
S1502

>  <Name> (741)
Cephalexin (Cefalexin)

>  <Synonyms> (741)
Cefalexin, Alcephin, Cefablan, keflex,Cefadin, Tepaxin

>  <Target> (741)
Antifection

>  <Form> (741)
Free Base

>  <CAS> (741)
15686-71-2

>  <URL> (741)
http://www.selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$
brefeldin A.cdx
csChFnd80/01212114072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3560    3.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (742)
2619

>  <Formula> (742)
C16H24O4

>  <MolWeight> (742)
280.35936

>  <Cat> (742)
S7046

>  <Name> (742)
Brefeldin A 

>  <Synonyms> (742)
BFA

>  <Target> (742)
ATPase

>  <Form> (742)
Free Base

>  <CAS> (742)
20350-15-6

>  <URL> (742)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (743)
2631

>  <Formula> (743)
C15H22N2O2

>  <MolWeight> (743)
262.34738

>  <Cat> (743)
S7243

>  <Name> (743)
Ferrostatin-1 (Fer-1)

>  <Synonyms> (743)
N/A

>  <Target> (743)
Ferroptosis

>  <Form> (743)
Free Base

>  <CAS> (743)
347174-05-4

>  <URL> (743)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

$$$$
dynasore .cdx
csChFnd80/01212114072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
>  <Mol_ID> (744)
2635

>  <Formula> (744)
C18H14N2O4

>  <MolWeight> (744)
322.31476

>  <Cat> (744)
S8047

>  <Name> (744)
Dynasore

>  <Synonyms> (744)
N/A

>  <Target> (744)
Dynamin

>  <Form> (744)
Free Base

>  <CAS> (744)
304448-55-3

>  <URL> (744)
http://www.selleckchem.com/products/dynasore.html

$$$$
SRPIN340.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (745)
2645

>  <Formula> (745)
C18H18F3N3O

>  <MolWeight> (745)
349.3502296

>  <Cat> (745)
S7270

>  <Name> (745)
SRPIN340

>  <Synonyms> (745)
N/A

>  <Target> (745)
Others

>  <Form> (745)
Free Base

>  <CAS> (745)
218156-96-8

>  <URL> (745)
http://www.selleckchem.com/products/srpin340.html

$$$$
Golgicide A.cdx
csChFnd80/01212114072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    5.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (746)
2647

>  <Formula> (746)
C17H14F2N2

>  <MolWeight> (746)
284.3032664

>  <Cat> (746)
S7266

>  <Name> (746)
Golgicide A

>  <Synonyms> (746)
N/A

>  <Target> (746)
ATPase

>  <Form> (746)
Free Base

>  <CAS> (746)
1139889-93-2

>  <URL> (746)
http://www.selleckchem.com/products/golgicide-a.html

$$$$
KPT-185.cdx
csChFnd80/01212114072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    5.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7549    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9806    6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0342    4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 16 15  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (747)
2652

>  <Formula> (747)
C16H16F3N3O3

>  <MolWeight> (747)
355.3117496

>  <Cat> (747)
S7125

>  <Name> (747)
KPT-185

>  <Synonyms> (747)
N/A

>  <Target> (747)
CRM1

>  <Form> (747)
Free Base

>  <CAS> (747)
1333151-73-7

>  <URL> (747)
http://www.selleckchem.com/products/kpt-185.html

$$$$
aminacrine.cdx
csChFnd80/01212114072D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.8275    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (748)
2656

>  <Formula> (748)
C13H10N2

>  <MolWeight> (748)
194.2319

>  <Cat> (748)
S4303

>  <Name> (748)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Synonyms> (748)
Aminacrine

>  <Target> (748)
Others

>  <Form> (748)
Free Base

>  <CAS> (748)
90-45-9

>  <URL> (748)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
benzthiazide.cdx
csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9103    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    4.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    1.2110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    1.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0562    0.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    4.0221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155    3.3216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0281    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6653    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6653    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (749)
2661

>  <Formula> (749)
C15H14ClN3O4S3

>  <MolWeight> (749)
431.93736

>  <Cat> (749)
S4308

>  <Name> (749)
benzthiazide

>  <Synonyms> (749)
Benzothiazide

>  <Target> (749)
Others

>  <Form> (749)
Free Base

>  <CAS> (749)
91-33-8

>  <URL> (749)
http://www.selleckchem.com/products/benzthiazide.html

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/01212114072D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3609    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    6.6870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4689    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4689    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    5.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    7.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1712    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    5.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    8.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    8.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (750)
2662

>  <Formula> (750)
C28H29NO4

>  <MolWeight> (750)
443.53416

>  <Cat> (750)
S4389

>  <Name> (750)
bephenium hydroxynaphthoate

>  <Synonyms> (750)
N/A

>  <Target> (750)
Others

>  <Form> (750)
hydroxynaphthoa

>  <CAS> (750)
3818-50-6

>  <URL> (750)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

$$$$
carbadox.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (751)
2668

>  <Formula> (751)
C11H10N4O4

>  <MolWeight> (751)
262.2215

>  <Cat> (751)
S4312

>  <Name> (751)
carbadox

>  <Synonyms> (751)
N/A

>  <Target> (751)
Others

>  <Form> (751)
Free Base

>  <CAS> (751)
1791337

>  <URL> (751)
http://www.selleckchem.com/products/carbadox.html

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/01212114072D

 45 47  0  0  0  0  0  0  0  0999 V2000
    8.4354    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    4.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6478    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    4.1854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8602    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6478    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0727    6.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4975    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4975    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7100    8.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1348    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1348    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224   10.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7100    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0256   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8192   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1931   11.3119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.3420   12.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017    9.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2183    4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1395    7.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    4.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1759    8.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1292    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   20.7084   11.1708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  1  0  0  0
  2 31  1  1  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 14 34  2  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (752)
2669

>  <Formula> (752)
C34H48Na2O7

>  <MolWeight> (752)
614.72026

>  <Cat> (752)
S4368

>  <Name> (752)
Carbenoxolone disodiuM

>  <Synonyms> (752)
N/A

>  <Target> (752)
Others

>  <Form> (752)
disodiuM

>  <CAS> (752)
7421-40-1

>  <URL> (752)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

$$$$
ceftazidime pentahydrate.cdx
csChFnd80/01212114072D

 43 41  0  0  0  0  0  0  0  0999 V2000
   10.1565    7.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5861    7.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5739    6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577    5.8034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    6.5098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7424    6.5240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7632    7.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825   10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701   10.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5950   10.7033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.7986    8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2327    8.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4421    7.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4360    6.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2205    5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0110    7.8885    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    7.7524    5.5340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    7.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    4.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    6.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6530    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0785    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3456   17.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4676    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2237    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  8 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 25 27  1  0  0  0  0
 23 24  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 23 35  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  6  0  0  0
  6 38  1  1  0  0  0
M  END
>  <Mol_ID> (753)
2670

>  <Formula> (753)
C22H32N6O12S2

>  <MolWeight> (753)
636.65248

>  <Cat> (753)
S4314

>  <Name> (753)
ceftazidime pentahydrate

>  <Synonyms> (753)
N/A

>  <Target> (753)
Others

>  <Form> (753)
Pentahydrate

>  <CAS> (753)
78439-06-2

>  <URL> (753)
http://www.selleckchem.com/products/ceftazidime-pentahydrate.html

$$$$
cephapirin sodium.cdx
csChFnd80/01212114072D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0155    4.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0155    5.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2163    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    4.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5985    5.8885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2171    6.5969    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    4.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163    2.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    3.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    6.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4246    5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    3.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    1.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0033    1.6749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.8525    4.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    9.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232    8.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640    3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433   10.5730    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2769    4.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640    2.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   11.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   11.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168   12.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   13.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   13.5529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (754)
2671

>  <Formula> (754)
C17H16N3NaO6S2

>  <MolWeight> (754)
445.44521

>  <Cat> (754)
S4393

>  <Name> (754)
cephapirin sodium

>  <Synonyms> (754)
Cefapirin Sodium

>  <Target> (754)
Others

>  <Form> (754)
sodium

>  <CAS> (754)
24356-60-3

>  <URL> (754)
http://www.selleckchem.com/products/cephapirin-sodium.html

$$$$
cinoxacin.cdx
csChFnd80/01212114072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.4202    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    1.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    3.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    6.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  2  0  0  0  0
M  END
>  <Mol_ID> (755)
2672

>  <Formula> (755)
C12H10N2O5

>  <MolWeight> (755)
262.2182

>  <Cat> (755)
S4361

>  <Name> (755)
cinoxacin

>  <Synonyms> (755)
N/A

>  <Target> (755)
Others

>  <Form> (755)
Free Base

>  <CAS> (755)
28657-80-9

>  <URL> (755)
http://www.selleckchem.com/products/cinoxacin.html

$$$$
clofoctol.cdx
csChFnd80/01212114072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    7.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    9.0253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.3787    9.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  6 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (756)
2673

>  <Formula> (756)
C21H26Cl2O

>  <MolWeight> (756)
365.33654

>  <Cat> (756)
S4394

>  <Name> (756)
clofoctol

>  <Synonyms> (756)
N/A

>  <Target> (756)
Others

>  <Form> (756)
Free Base

>  <CAS> (756)
37693-01-9

>  <URL> (756)
http://www.selleckchem.com/products/clofoctol.html

$$$$
ethoxzolamide.cdx
csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    0.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.4007    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942    1.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (757)
2677

>  <Formula> (757)
C9H10N2O3S2

>  <MolWeight> (757)
258.3173

>  <Cat> (757)
S4326

>  <Name> (757)
ethoxzolamide

>  <Synonyms> (757)
N/A

>  <Target> (757)
Others

>  <Form> (757)
Free Base

>  <CAS> (757)
452-35-7

>  <URL> (757)
http://www.selleckchem.com/products/ethoxzolamide.html

$$$$
fosfomycin tromethamine .cdx
csChFnd80/01212114072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9124    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6124    2.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8249    1.9139    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    3.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    0.7844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3100    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525    3.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  2  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (758)
2678

>  <Formula> (758)
C7H18NO7P

>  <MolWeight> (758)
259.194081

>  <Cat> (758)
S4385

>  <Name> (758)
fosfomycin tromethamine

>  <Synonyms> (758)
Phosphomycin Tromethamine, Phosphonomycin Tromethamine 

>  <Target> (758)
Others

>  <Form> (758)
tromethamine

>  <CAS> (758)
78964-85-9

>  <URL> (758)
http://www.selleckchem.com/products/fosfomycin-tromethamine.html

$$$$
pasiniazid.cdx
csChFnd80/01212114072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (759)
2693

>  <Formula> (759)
C13H14N4O4

>  <MolWeight> (759)
290.27466

>  <Cat> (759)
S4404

>  <Name> (759)
pasiniazid

>  <Synonyms> (759)
N/A

>  <Target> (759)
Others

>  <Form> (759)
Isonicotinic 

>  <CAS> (759)
2066-89-9

>  <URL> (759)
http://www.selleckchem.com/products/pasiniazid.html

$$$$
pentoxifylline.cdx
csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    3.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4767    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (760)
2694

>  <Formula> (760)
C13H18N4O3

>  <MolWeight> (760)
278.30702

>  <Cat> (760)
S4345

>  <Name> (760)
pentoxifylline

>  <Synonyms> (760)
N/A

>  <Target> (760)
Others

>  <Form> (760)
Free Base

>  <CAS> (760)
1677687

>  <URL> (760)
http://www.selleckchem.com/products/pentoxifylline.html

$$$$
phthalylsulfacetamide.cdx
csChFnd80/01212114072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.1073    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    2.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1195    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4171    4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9195    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5195    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7319    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9444    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (761)
2695

>  <Formula> (761)
C16H14N2O6S

>  <MolWeight> (761)
362.35716

>  <Cat> (761)
S4365

>  <Name> (761)
phthalylsulfacetamide

>  <Synonyms> (761)
N/A

>  <Target> (761)
Others

>  <Form> (761)
Free Base

>  <CAS> (761)
131-69-1

>  <URL> (761)
http://www.selleckchem.com/products/phthalylsulfacetamide.html

$$$$
piromidic acid.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2229    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
>  <Mol_ID> (762)
2697

>  <Formula> (762)
C14H16N4O3

>  <MolWeight> (762)
288.30184

>  <Cat> (762)
S4348

>  <Name> (762)
piromidic acid

>  <Synonyms> (762)
N/A

>  <Target> (762)
Others

>  <Form> (762)
Free Base

>  <CAS> (762)
19562-30-2

>  <URL> (762)
http://www.selleckchem.com/products/piromidic-acid.html

$$$$
procodazole.cdx
csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (763)
2699

>  <Formula> (763)
C10H10N2O2

>  <MolWeight> (763)
190.1986

>  <Cat> (763)
S4408

>  <Name> (763)
procodazole

>  <Synonyms> (763)
N/A

>  <Target> (763)
Others

>  <Form> (763)
Free Base

>  <CAS> (763)
23249-97-0

>  <URL> (763)
http://www.selleckchem.com/products/procodazole.html

$$$$
tacrine hydrochlorid.cdx
csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.2758    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    4.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    4.3332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <Mol_ID> (764)
2703

>  <Formula> (764)
C13H15ClN2

>  <MolWeight> (764)
234.7246

>  <Cat> (764)
S4357

>  <Name> (764)
tacrine hydrochlorid

>  <Synonyms> (764)
N/A

>  <Target> (764)
Others

>  <Form> (764)
hydrochlorid

>  <CAS> (764)
1684-40-8

>  <URL> (764)
http://www.selleckchem.com/products/tacrine-hcl.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (765)
2712

>  <Formula> (765)
C20H22N2O5

>  <MolWeight> (765)
370.39908

>  <Cat> (765)
S7295

>  <Name> (765)
RVX-208(RVX-000222)

>  <Synonyms> (765)
RVX-000222

>  <Target> (765)
Epigenetic Reader Domain

>  <Form> (765)
Free Base

>  <CAS> (765)
1044870-39-4

>  <URL> (765)
http://www.selleckchem.com/products/rvx-208.html

$$$$
trimipramine maleate.cdx
csChFnd80/01212114072D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (766)
2714

>  <Formula> (766)
C24H30N2O4

>  <MolWeight> (766)
410.506

>  <Cat> (766)
S4416

>  <Name> (766)
trimipramine maleate

>  <Synonyms> (766)
N/A

>  <Target> (766)
Others

>  <Form> (766)
maleate

>  <CAS> (766)
521-78-8

>  <URL> (766)
http://www.selleckchem.com/products/trimipramine-maleate.html

$$$$
Rilpivirine.cdx
csChFnd80/01212114072D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 17  4  1  0  0  0  0
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M  END
>  <Mol_ID> (767)
2728

>  <Formula> (767)
C22H18N6

>  <MolWeight> (767)
366.41852

>  <Cat> (767)
S7303

>  <Name> (767)
Rilpivirine

>  <Synonyms> (767)
R278474, TMC278

>  <Target> (767)
Reverse Transcriptase

>  <Form> (767)
Free Base

>  <CAS> (767)
500287-72-9

>  <URL> (767)
http://www.selleckchem.com/products/rilpivirine.html

$$$$
NMS-873.cdx
csChFnd80/01212114072D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 25 20  1  0  0  0  0
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M  END
>  <Mol_ID> (768)
2738

>  <Formula> (768)
C27H28N4O3S2

>  <MolWeight> (768)
520.66622

>  <Cat> (768)
S7285

>  <Name> (768)
NMS-873

>  <Synonyms> (768)
N/A

>  <Target> (768)
p97

>  <Form> (768)
Free Base

>  <CAS> (768)
1418013-75-8

>  <URL> (768)
http://www.selleckchem.com/products/nms-873.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/01212114072D

 24 24  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (769)
2763

>  <Formula> (769)
C17H30N2O5

>  <MolWeight> (769)
342.4305

>  <Cat> (769)
S7393

>  <Name> (769)
E-64d(Aloxistatin,Loxistatin£©

>  <Synonyms> (769)
E-64d

>  <Target> (769)
Cysteine Protease

>  <Form> (769)
Free Base

>  <CAS> (769)
88321-09-9

>  <URL> (769)
http://www.selleckchem.com/products/Aloxistatin.html

$$$$
LM-3230 NH125.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (770)
2766

>  <Formula> (770)
C27H45IN2

>  <MolWeight> (770)
524.56407

>  <Cat> (770)
S7436

>  <Name> (770)
NH125

>  <Synonyms> (770)
N/A

>  <Target> (770)
CaMK

>  <Form> (770)
iodide

>  <CAS> (770)
278603-08-0

>  <URL> (770)
http://www.selleckchem.com/products/nh125.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (771)
2771

>  <Formula> (771)
C7H9N5S

>  <MolWeight> (771)
195.24486

>  <Cat> (771)
S7470

>  <Name> (771)
Triapine

>  <Synonyms> (771)
3-AP

>  <Target> (771)
DNA/RNA Synthesis

>  <Form> (771)
Free Base

>  <CAS> (771)
236392-56-6

>  <URL> (771)
http://www.selleckchem.com/products/triapine.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/01212114072D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (772)
2795

>  <Formula> (772)
C15H26N2O5

>  <MolWeight> (772)
314.37734

>  <Cat> (772)
S7392

>  <Name> (772)
Loxistatin Acid (E-64C)

>  <Synonyms> (772)
NSC 694279, EP 475

>  <Target> (772)
Cysteine Protease

>  <Form> (772)
Free Base

>  <CAS> (772)
76684-89-4

>  <URL> (772)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
OG-L002.cdx
csChFnd80/01212114072D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (773)
2800

>  <Formula> (773)
C15H15NO

>  <MolWeight> (773)
225.2857

>  <Cat> (773)
S7237

>  <Name> (773)
OG-L002

>  <Synonyms> (773)
N/A

>  <Target> (773)
Histone demethylases

>  <Form> (773)
Free Base

>  <CAS> (773)
1357302-64-7

>  <URL> (773)
http://www.selleckchem.com/products/og-l002.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/01212114072D

 58 61  0  0  0  0  0  0  0  0999 V2000
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2806

>  <Formula> (774)
C43H69NO12

>  <MolWeight> (774)
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>  <Cat> (774)
S7411

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Ascomycin (FK520)

>  <Synonyms> (774)
FR 900520, Immunomycin

>  <Target> (774)
Antifection

>  <Form> (774)
Free Base

>  <CAS> (774)
104987-12-4

>  <URL> (774)
http://www.selleckchem.com/products/ascomycin-fk520.html

$$$$
GNF-5.cdx
csChFnd80/01212114072D

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2807

>  <Formula> (775)
C20H17F3N4O3

>  <MolWeight> (775)
418.3691896

>  <Cat> (775)
S7526

>  <Name> (775)
GNF-5

>  <Synonyms> (775)
N/A

>  <Target> (775)
Bcr-Abl

>  <Form> (775)
Free Base

>  <CAS> (775)
778277-15-9

>  <URL> (775)
http://www.selleckchem.com/products/gnf-5.html

$$$$
Z-FA-FMK.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (776)
2812

>  <Formula> (776)
C21H23FN2O4

>  <MolWeight> (776)
386.4167232

>  <Cat> (776)
S7391

>  <Name> (776)
Z-FA-FMK

>  <Synonyms> (776)
N/A

>  <Target> (776)
Cysteine Protease

>  <Form> (776)
Free Base

>  <CAS> (776)
197855-65-5

>  <URL> (776)
http://www.selleckchem.com/products/z-fa-fmk.html

$$$$
SC75741.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (777)
2821

>  <Formula> (777)
C29H23N7O2S2

>  <MolWeight> (777)
565.66862

>  <Cat> (777)
S7273

>  <Name> (777)
SC75741

>  <Synonyms> (777)
N/A

>  <Target> (777)
NF-¦ÊB

>  <Form> (777)
Free Base

>  <CAS> (777)
913822-46-5

>  <URL> (777)
http://www.selleckchem.com/products/sc75741.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/01212114072D

 14 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (778)
2842

>  <Formula> (778)
C8H11ClFNO2S

>  <MolWeight> (778)
239.6948432

>  <Cat> (778)
S7378

>  <Name> (778)
AEBSF HCl

>  <Synonyms> (778)
N/A

>  <Target> (778)
Serine Protease

>  <Form> (778)
Hydrochloride

>  <CAS> (778)
30827-99-7

>  <URL> (778)
http://www.selleckchem.com/products/aebsf-hcl.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/01212114072D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (779)
2849

>  <Formula> (779)
C22H31Cl2N7O5

>  <MolWeight> (779)
544.43144

>  <Cat> (779)
S7417

>  <Name> (779)
Puromycin 2HCl

>  <Synonyms> (779)
N/A

>  <Target> (779)
Antifection

>  <Form> (779)
Dihydrochloride

>  <CAS> (779)
58-58-2

>  <URL> (779)
http://www.selleckchem.com/products/Puromycin-2HCl.html

$$$$
BAY57-1293.cdx
csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (780)
2851

>  <Formula> (780)
C18H18N4O3S2

>  <MolWeight> (780)
402.49052

>  <Cat> (780)
S7546

>  <Name> (780)
Pritelivir (BAY 57-1293)

>  <Synonyms> (780)
N/A

>  <Target> (780)
DNA/RNA Synthesis

>  <Form> (780)
Free Base

>  <CAS> (780)
348086-71-5

>  <URL> (780)
http://www.selleckchem.com/products/bay-57-1293.html

$$$$
FR 180204.cdx
csChFnd80/01212114072D

 25 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (781)
2853

>  <Formula> (781)
C18H13N7

>  <MolWeight> (781)
327.34272

>  <Cat> (781)
S7524

>  <Name> (781)
FR 180204

>  <Synonyms> (781)
N/A

>  <Target> (781)
ERK

>  <Form> (781)
Free Base

>  <CAS> (781)
865362-74-9

>  <URL> (781)
http://www.selleckchem.com/products/fr180204.html

$$$$
Pepstatin A.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (782)
2858

>  <Formula> (782)
C34H63N5O9

>  <MolWeight> (782)
685.89212

>  <Cat> (782)
S7381

>  <Name> (782)
Pepstatin A

>  <Synonyms> (782)
N/A

>  <Target> (782)
HIV Protease

>  <Form> (782)
Free Base

>  <CAS> (782)
26305-03-3

>  <URL> (782)
http://www.selleckchem.com/products/pepstatin-a.html

$$$$
Micafungin sodium.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (783)
2865

>  <Formula> (783)
C56H70N9NaO23S

>  <MolWeight> (783)
1292.25627

>  <Cat> (783)
S4287

>  <Name> (783)
Micafungin Sodium

>  <Synonyms> (783)
FK463 Sodium

>  <Target> (783)
Antifection

>  <Form> (783)
Sodium Salt

>  <CAS> (783)
208538-73-2

>  <URL> (783)
http://www.selleckchem.com/products/micafungin-sodium.html

$$$$
Go6976.cdx
csChFnd80/01212114072D

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 10 20  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
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  7 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
>  <Mol_ID> (784)
2868

>  <Formula> (784)
C24H18N4O

>  <MolWeight> (784)
378.42592

>  <Cat> (784)
S7119

>  <Name> (784)
Go6976

>  <Synonyms> (784)
N/A

>  <Target> (784)
PKC

>  <Form> (784)
Free Base

>  <CAS> (784)
136194-77-9

>  <URL> (784)
http://www.selleckchem.com/products/go6976.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
  4 15  2  0  0  0  0
  3 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (785)
2872

>  <Formula> (785)
C19H17NO3

>  <MolWeight> (785)
307.34318

>  <Cat> (785)
S7310

>  <Name> (785)
SF1670 (PTEN inhibitor)

>  <Synonyms> (785)
N/A

>  <Target> (785)
PTEN

>  <Form> (785)
Free Base

>  <CAS> (785)
345630-40-2

>  <URL> (785)
http://www.selleckchem.com/products/sf1670.html

$$$$
Biapenem.cdx
csChFnd80/01212114072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.1544    0.4326    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 10 16  1  0  0  0  0
 10 14  1  0  0  0  0
 16 17  2  0  0  0  0
 13 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 15 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 11 22  1  0  0  0  0
  9 12  1  0  0  0  0
  7  9  1  0  0  0  0
 14 25  1  1  0  0  0
M  END
>  <Mol_ID> (786)
2878

>  <Formula> (786)
C15H18N4O4S

>  <MolWeight> (786)
350.39282

>  <Cat> (786)
S1370

>  <Name> (786)
Biapenem

>  <Synonyms> (786)
L-627, LJC10627

>  <Target> (786)
Antifection

>  <Form> (786)
Free Base

>  <CAS> (786)
120410-24-4

>  <URL> (786)
http://www.selleckchem.com/products/Biapenem.html

$$$$
Caspofungin acetate.cdx
csChFnd80/01212114072D

 90 91  0  0  0  0  0  0  0  0999 V2000
    1.2082   14.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (787)
2879

>  <Formula> (787)
C56H96N10O19

>  <MolWeight> (787)
1213.41704

>  <Cat> (787)
S3073

>  <Name> (787)
Caspofungin Acetate

>  <Synonyms> (787)
N/A

>  <Target> (787)
Antifection

>  <Form> (787)
diacetate

>  <CAS> (787)
179463-17-3

>  <URL> (787)
http://www.selleckchem.com/products/caspofungin-acetate.html

$$$$
Teicoplanin.cdx
csChFnd80/01212114072D

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A   35
R
A  185
?R:?
M  END
>  <Mol_ID> (788)
2881

>  <Formula> (788)
C135H190Cl2N9O37R2

>  <MolWeight> (788)
2601.8972

>  <Cat> (788)
S1399

>  <Name> (788)
Teicoplanin

>  <Synonyms> (788)
Teichomycin

>  <Target> (788)
Antifection

>  <Form> (788)
Free Base

>  <CAS> (788)
61036-62-2

>  <URL> (788)
http://www.selleckchem.com/products/Teicoplanin.html

$$$$
ESI-09.cdx
csChFnd80/01212114072D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (789)
2888

>  <Formula> (789)
C16H15ClN4O2

>  <MolWeight> (789)
330.7689

>  <Cat> (789)
S7499

>  <Name> (789)
ESI-09

>  <Synonyms> (789)
N/A

>  <Target> (789)
cAMP

>  <Form> (789)
Free Base

>  <CAS> (789)
263707-16-0

>  <URL> (789)
http://www.selleckchem.com/products/esi-09.html

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/01212114072D

 56 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (790)
2894

>  <Formula> (790)
C38H65NO14

>  <MolWeight> (790)
759.921

>  <Cat> (790)
S7550

>  <Name> (790)
Erythromycin Cyclocarbonate

>  <Synonyms> (790)
N/A

>  <Target> (790)
Antifection

>  <Form> (790)
Free Base

>  <CAS> (790)
55224-05-0

>  <URL> (790)
http://www.selleckchem.com/products/erythromycin-cyclocarbonate.html

$$$$
Anacardic Acid.cdx
csChFnd80/01212114072D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (791)
2900

>  <Formula> (791)
C22H36O3

>  <MolWeight> (791)
348.51944

>  <Cat> (791)
S7582

>  <Name> (791)
Anacardic Acid

>  <Synonyms> (791)
6-pentadecylsalicylic Acid

>  <Target> (791)
Histone Acetyltransferase

>  <Form> (791)
Free Base

>  <CAS> (791)
16611-84-0

>  <URL> (791)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
GSK650394.cdx
csChFnd80/01212114072D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1957    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4936    8.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0381    4.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9595    6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5671    7.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (792)
2913

>  <Formula> (792)
C25H22N2O2

>  <MolWeight> (792)
382.45438

>  <Cat> (792)
S7209

>  <Name> (792)
GSK650394

>  <Synonyms> (792)
N/A

>  <Target> (792)
Others

>  <Form> (792)
Free Base

>  <CAS> (792)
890842-28-1

>  <URL> (792)
http://www.selleckchem.com/products/gsk650394.html

$$$$
Clopidol.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (793)
2919

>  <Formula> (793)
C7H7Cl2NO

>  <MolWeight> (793)
192.04258

>  <Cat> (793)
S4142

>  <Name> (793)
Clopidol

>  <Synonyms> (793)
N/A

>  <Target> (793)
Antifection

>  <Form> (793)
Free Base

>  <CAS> (793)
2971-90-6

>  <URL> (793)
http://www.selleckchem.com/products/clopidol.html

$$$$
PJ34.cdx
csChFnd80/01212114072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
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 10 15  2  0  0  0  0
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 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (794)
2923

>  <Formula> (794)
C17H18ClN3O2

>  <MolWeight> (794)
331.79672

>  <Cat> (794)
S7300

>  <Name> (794)
PJ34 hcl

>  <Synonyms> (794)
N/A

>  <Target> (794)
PARP

>  <Form> (794)
Hydrochloride

>  <CAS> (794)
344458-15-7

>  <URL> (794)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/01212114072D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.1171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4870    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7624    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 12 18  1  1  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (795)
2927

>  <Formula> (795)
C17H27ClN8O5

>  <MolWeight> (795)
458.89988

>  <Cat> (795)
S7419

>  <Name> (795)
Blasticidin S HCl

>  <Synonyms> (795)
Blasticidine S HCl

>  <Target> (795)
DNA/RNA Synthesis

>  <Form> (795)
hydrochloride salt

>  <CAS> (795)
589205

>  <URL> (795)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/01212114072D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (796)
2933

>  <Formula> (796)
C18H28ClN3O5S

>  <MolWeight> (796)
433.95002

>  <Cat> (796)
S4430

>  <Name> (796)
Hydroxychloroquine Sulfate

>  <Synonyms> (796)
N/A

>  <Target> (796)
Autophagy

>  <Form> (796)
Sulfate

>  <CAS> (796)
747-36-4

>  <URL> (796)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/01212114072D

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>  <Mol_ID> (797)
2939

>  <Formula> (797)
C49H54F2N8O6

>  <MolWeight> (797)
888.9998664

>  <Cat> (797)
S7579

>  <Name> (797)
Ledipasvir (GS5885)

>  <Synonyms> (797)
N/A

>  <Target> (797)
HCV Protease

>  <Form> (797)
Free Base

>  <CAS> (797)
1256388-51-8

>  <URL> (797)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

$$$$
KPT-335.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (798)
2940

>  <Formula> (798)
C18H12F6N6O

>  <MolWeight> (798)
442.3178992

>  <Cat> (798)
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>  <Name> (798)
Verdinexor (KPT-335)

>  <Synonyms> (798)
N/A

>  <Target> (798)
CRM1

>  <Form> (798)
Free Base

>  <CAS> (798)
1392136-43-4

>  <URL> (798)
http://www.selleckchem.com/products/verdinexor-kpt-335.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (799)
2943

>  <Formula> (799)
C25H23ClN2O3

>  <MolWeight> (799)
434.91472

>  <Cat> (799)
S7620

>  <Name> (799)
GSK1324726A (I-BET726)

>  <Synonyms> (799)
N/A

>  <Target> (799)
Epigenetic Reader Domain

>  <Form> (799)
Free Base

>  <CAS> (799)
1300031-52-0

>  <URL> (799)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
Isepamicin sulfate.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (800)
2945

>  <Formula> (800)
C22H45N5O16S

>  <MolWeight> (800)
667.6816

>  <Cat> (800)
S4271

>  <Name> (800)
Isepamicin Sulphate

>  <Synonyms> (800)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (800)
Antifection

>  <Form> (800)
Sulphate

>  <CAS> (800)
67814-76-0

>  <URL> (800)
http://www.selleckchem.com/products/isepamicin-sulphate.html

$$$$
Piperlongumine.cdx
csChFnd80/01212114072D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (801)
2955

>  <Formula> (801)
C17H19NO5

>  <MolWeight> (801)
317.33646

>  <Cat> (801)
S7551

>  <Name> (801)
Piperlongumine

>  <Synonyms> (801)
PPLGM

>  <Target> (801)
ROS,CRM

>  <Form> (801)
Free Base

>  <CAS> (801)
20069-09-4

>  <URL> (801)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
ML234.cdx
csChFnd80/01212114072D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (802)
2968

>  <Formula> (802)
C21H23N3O2

>  <MolWeight> (802)
349.42622

>  <Cat> (802)
S7296

>  <Name> (802)
ML324

>  <Synonyms> (802)
N/A

>  <Target> (802)
Histone Demethylase

>  <Form> (802)
Free Base

>  <CAS> (802)
1222800-79-4

>  <URL> (802)
http://www.selleckchem.com/products/ml324.html

$$$$
FTI 277 HCl.cdx
csChFnd80/01212114072D

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>  <Target> (803)
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hydrochloride salt

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180977-34-8

>  <URL> (803)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
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>  <Cat> (804)
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>  <Name> (804)
RN486

>  <Synonyms> (804)
N/A

>  <Target> (804)
BTK

>  <Form> (804)
Free Base

>  <CAS> (804)
no

>  <URL> (804)
http://www.selleckchem.com/products/rn486.html

$$$$
BLZ945.cdx
csChFnd80/01212114072D

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2991

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CSF-1R

>  <Form> (805)
Free Base

>  <CAS> (805)
953769-46-5

>  <URL> (805)
http://www.selleckchem.com/products/blz945.html

$$$$
GSK1265744.cdx
csChFnd80/01212114072D

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3001

>  <Formula> (806)
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>  <MolWeight> (806)
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Integrase

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1051375-10-0

>  <URL> (806)
http://www.selleckchem.com/products/cabotegravir-gsk744-gsk1265744.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/01212114072D

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5/2H2O
M  END
>  <Mol_ID> (807)
3003

>  <Formula> (807)
C20H19N5Na2O6R

>  <MolWeight> (807)
471.3743

>  <Cat> (807)
S7785

>  <Name> (807)
Pemetrexed Disodium Hydrate

>  <Synonyms> (807)
LY-231514 Disodium Hydrate

>  <Target> (807)
DHFR

>  <Form> (807)
Disodium Hydrate

>  <CAS> (807)
357166-30-4

>  <URL> (807)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
Elacridar.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (808)
3008

>  <Formula> (808)
C34H33N3O5

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563.64292

>  <Cat> (808)
S7772

>  <Name> (808)
Elacridar (GF120918)

>  <Synonyms> (808)
N/A

>  <Target> (808)
P-gp

>  <Form> (808)
Free Base

>  <CAS> (808)
143664-11-3

>  <URL> (808)
http://www.selleckchem.com/products/elacridar-gf120918.html

$$$$
Anisomycin.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (809)
3036

>  <Formula> (809)
C14H19NO4

>  <MolWeight> (809)
265.30496

>  <Cat> (809)
S7409

>  <Name> (809)
Anisomycin

>  <Synonyms> (809)
Flagecidin 

>  <Target> (809)
JNK

>  <Form> (809)
Free Base

>  <CAS> (809)
22862-76-6

>  <URL> (809)
http://www.selleckchem.com/products/anisomycin.html

$$$$
s4030.cdx
csChFnd80/01212114072D

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A   20
R
A   48
R=
A   49
or
A   50
or
M  CFW   2 BOND_GSTEREO 5
M  CFW   8 BOND_GSTEREO 5
M  CFW  14 BOND_GSTEREO 5
M  END
>  <Mol_ID> (810)
3045

>  <Formula> (810)
C27H64N7O11R4S

>  <MolWeight> (810)
694.90236

>  <Cat> (810)
S4030

>  <Name> (810)
Gentamicin Sulfate

>  <Synonyms> (810)
NSC-82261, SCH9724

>  <Target> (810)
Antifection

>  <Form> (810)
Sulfate

>  <CAS> (810)
1405-41-0

>  <URL> (810)
http://www.selleckchem.com/products/gentamicin-sulfate.html

$$$$
Tenofovir alafenamide.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (811)
3057

>  <Formula> (811)
C21H29N6O5P

>  <MolWeight> (811)
476.465921

>  <Cat> (811)
S7856

>  <Name> (811)
Tenofovir Alafenamide (GS-7340)

>  <Synonyms> (811)
N/A

>  <Target> (811)
Reverse Transcriptase

>  <Form> (811)
Free Base

>  <CAS> (811)
379270-37-8

>  <URL> (811)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

$$$$
Licochalcone A.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (812)
3060

>  <Formula> (812)
C21H22O4

>  <MolWeight> (812)
338.39698

>  <Cat> (812)
S7828

>  <Name> (812)
Licochalcone A

>  <Synonyms> (812)
N/A

>  <Target> (812)
Estrogen/progestogen Receptor

>  <Form> (812)
Free Base

>  <CAS> (812)
58749-22-7

>  <URL> (812)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (813)
3065

>  <Formula> (813)
C5H4FN3O2

>  <MolWeight> (813)
157.1025632

>  <Cat> (813)
S7975

>  <Name> (813)
Favipiravir (T-705)

>  <Synonyms> (813)
N/A

>  <Target> (813)
DNA/RNA Synthesis

>  <Form> (813)
Free Base

>  <CAS> (813)
259793-96-9

>  <URL> (813)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$
Spautin-1.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (814)
3077

>  <Formula> (814)
C15H11F2N3

>  <MolWeight> (814)
271.2647464

>  <Cat> (814)
S7888

>  <Name> (814)
Spautin-1

>  <Synonyms> (814)
N/A

>  <Target> (814)
Autophagy

>  <Form> (814)
Free Base

>  <CAS> (814)
1262888-28-7

>  <URL> (814)
http://www.selleckchem.com/products/spautin-1.html

$$$$
BAY 41-2272.cdx
csChFnd80/01212114072D

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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 23  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (815)
3094

>  <Formula> (815)
C20H17FN6

>  <MolWeight> (815)
360.3875832

>  <Cat> (815)
S8128

>  <Name> (815)
BAY 41-2272

>  <Synonyms> (815)
N/A

>  <Target> (815)
Others

>  <Form> (815)
Free Base

>  <CAS> (815)
256376-24-6

>  <URL> (815)
http://www.selleckchem.com/products/bay-41-2272.html

$$$$
CB-5083.cdx
csChFnd80/01212114072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.3162   10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    9.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    9.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411   10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287   11.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    7.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    6.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    5.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    2.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    4.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7411    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9535    4.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3756    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1798    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
>  <Mol_ID> (816)
3095

>  <Formula> (816)
C24H23N5O2

>  <MolWeight> (816)
413.47172

>  <Cat> (816)
S8101

>  <Name> (816)
CB-5083

>  <Synonyms> (816)
N/A

>  <Target> (816)
ATPase

>  <Form> (816)
Free Base

>  <CAS> (816)
1542705-92-9

>  <URL> (816)
http://www.selleckchem.com/products/cb-5083.html

$$$$
Fumagillin.cdx
csChFnd80/01212114072D

 34 36  0  0  0  0  0  0  0  0999 V2000
   14.5156    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2156    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6156    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3156    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6156    2.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2156    2.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5156    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4556    3.4749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8556    3.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1569    4.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2532    3.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.0672    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2804    3.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4921    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7053    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4905    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5280    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0932    4.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  8  1  0  0  0  0
  5 11  1  1  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5  8  1  0  0  0  0
  4 17  1  1  0  0  0
 17 18  1  0  0  0  0
  4 18  1  6  0  0  0
  7 19  1  0  0  0  0
  1 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  8 34  1  6  0  0  0
M  CFW  13 B_NG_STER 2
M  END
>  <Mol_ID> (817)
3096

>  <Formula> (817)
C26H34O7

>  <MolWeight> (817)
458.54396

>  <Cat> (817)
S7784

>  <Name> (817)
Fumagillin

>  <Synonyms> (817)
N/A

>  <Target> (817)
Others

>  <Form> (817)
Free Base

>  <CAS> (817)
23110-15-8

>  <URL> (817)
http://www.selleckchem.com/products/fumagillin.html

$$$$
Resiquimod.cdx
csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    5.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    5.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (818)
3101

>  <Formula> (818)
C17H22N4O2

>  <MolWeight> (818)
314.38218

>  <Cat> (818)
S8133

>  <Name> (818)
Resiquimod

>  <Synonyms> (818)
R-848

>  <Target> (818)
TLR

>  <Form> (818)
Free Base

>  <CAS> (818)
144875-48-9

>  <URL> (818)
http://www.selleckchem.com/products/resiquimod.html

$$$$
Mitomycin C.cdx
csChFnd80/01212114072D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9688    3.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4014    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    5.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    7.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    7.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    0.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1232    2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 20 22  1  1  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (819)
3103

>  <Formula> (819)
C15H18N4O5

>  <MolWeight> (819)
334.32722

>  <Cat> (819)
S8146

>  <Name> (819)
Mitomycin C

>  <Synonyms> (819)
N/A
N/A
N/A

>  <Target> (819)
DNA/RNA Synthesis

>  <Form> (819)
Free Base

>  <CAS> (819)
18451

>  <URL> (819)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
PX-12.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.3451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.3451    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (820)
3111

>  <Formula> (820)
C7H12N2S2

>  <MolWeight> (820)
188.31358

>  <Cat> (820)
S7947

>  <Name> (820)
PX-12

>  <Synonyms> (820)
N/A

>  <Target> (820)
Thioredoxin

>  <Form> (820)
Free Base

>  <CAS> (820)
141400-58-0

>  <URL> (820)
http://www.selleckchem.com/products/px-12.html

$$$$
Q-VD-OPh.cdx
csChFnd80/01212114072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8666    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9288    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3537    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9910    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.6024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (821)
3126

>  <Formula> (821)
C26H25F2N3O6

>  <MolWeight> (821)
513.4900064

>  <Cat> (821)
S7311

>  <Name> (821)
Q-VD-Oph

>  <Synonyms> (821)
N/A

>  <Target> (821)
Caspase

>  <Form> (821)
Free Base

>  <CAS> (821)
1135695-98-5

>  <URL> (821)
http://www.selleckchem.com/products/q-vd-oph.html

$$$$
STA-21.cdx
csChFnd80/01212114072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  3 19  2  0  0  0  0
 11 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (822)
3127

>  <Formula> (822)
C19H14O4

>  <MolWeight> (822)
306.31206

>  <Cat> (822)
S7951

>  <Name> (822)
STA-21

>  <Synonyms> (822)
N/A

>  <Target> (822)
STAT

>  <Form> (822)
Free Base

>  <CAS> (822)
111540-00-2

>  <URL> (822)
http://www.selleckchem.com/products/sta-21.html

$$$$

csChFnd80/01212114072D

 59 64  0  0  0  0  0  0  0  0999 V2000
   12.4873   13.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0625   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500   11.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500   12.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625   13.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749   12.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9122   10.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9122    9.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1247   11.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6375    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  1  1  1  0  0  0
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 58 59  1  1  0  0  0
 39 56  1  0  0  0  0
M  END
>  <Mol_ID> (823)
3128

>  <Formula> (823)
C38H42Cl2F4N6O9

>  <MolWeight> (823)
873.6744928

>  <Cat> (823)
S2152

>  <Name> (823)
Sitafloxacin hydrate

>  <Synonyms> (823)
DU 6859A, DU 6859, DU-6859, LS-184401

>  <Target> (823)
Antifection

>  <Form> (823)
1.5 hydrate

>  <CAS> (823)
163253-35-8, 163253-37-0 (H2O), 127254-12-0 (free ba

>  <URL> (823)
http://www.selleckchem.com/products/Sitafloxacin(DU-6859A).html

$$$$
Chaetocin.cdx
csChFnd80/01212114072D

 48 57  0  0  0  0  0  0  0  0999 V2000
    9.5827    2.8281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.9080    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1111    2.0555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
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  3 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 18 26  1  0  0  0  0
 19 27  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  1  0  0  0
 32 37  1  0  0  0  0
 36 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
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 21 47  2  0  0  0  0
 18 48  2  0  0  0  0
M  END
>  <Mol_ID> (824)
3132

>  <Formula> (824)
C30H28N6O6S4

>  <MolWeight> (824)
696.83992

>  <Cat> (824)
S8068

>  <Name> (824)
Chaetocin

>  <Synonyms> (824)
N/A

>  <Target> (824)
Histone Methyltransferase

>  <Form> (824)
Free Base

>  <CAS> (824)
28097-03-2

>  <URL> (824)
http://www.selleckchem.com/products/chaetocin.html

$$$$
Halofuginone.cdx
csChFnd80/01212114072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 18  1  0  0  0  0
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M  END
>  <Mol_ID> (825)
3158

>  <Formula> (825)
C16H17BrClN3O3

>  <MolWeight> (825)
414.68148

>  <Cat> (825)
S8144

>  <Name> (825)
Halofuginone

>  <Synonyms> (825)
N/A

>  <Target> (825)
Others

>  <Form> (825)
Free Base

>  <CAS> (825)
55837-20-2

>  <URL> (825)
http://www.selleckchem.com/products/halofuginone.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/01212114072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (826)
3176

>  <Formula> (826)
C26H29NO2

>  <MolWeight> (826)
387.51396

>  <Cat> (826)
S7827

>  <Name> (826)
4-Hydroxytamoxifen

>  <Synonyms> (826)
Afimoxifene

>  <Target> (826)
Estrogen/progestogen Receptor

>  <Form> (826)
Free Base

>  <CAS> (826)
68392-35-8

>  <URL> (826)
http://www.selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

$$$$
Dihydrostreptomycin sulfate.cdx
csChFnd80/01212114072D

 95 96  0  0  0  0  0  0  0  0999 V2000
    9.9572    8.0861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.2081    6.7736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (827)
3181

>  <Formula> (827)
C42H88N14O36S3

>  <MolWeight> (827)
1461.41532

>  <Cat> (827)
S4523

>  <Name> (827)
Dihydrostreptomycin sulfate

>  <Synonyms> (827)
N/A

>  <Target> (827)
Antifection

>  <Form> (827)
1.5Sulfate

>  <CAS> (827)
5490-27-7

>  <URL> (827)
http://www.selleckchem.com/products/dihydrostreptomycin-sulfate.html

$$$$
DEET.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
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 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (828)
3186

>  <Formula> (828)
C12H17NO

>  <MolWeight> (828)
191.26948

>  <Cat> (828)
S4521

>  <Name> (828)
DEET

>  <Synonyms> (828)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (828)
Antifection

>  <Form> (828)
Free Base

>  <CAS> (828)
134-62-3

>  <URL> (828)
http://www.selleckchem.com/products/deet.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/01212114072D

 30 31  0  0  0  0  0  0  0  0999 V2000
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 28 29  1  0  0  0  0
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M  END
>  <Mol_ID> (829)
3189

>  <Formula> (829)
C20H22N2O7S

>  <MolWeight> (829)
434.46288

>  <Cat> (829)
S8136

>  <Name> (829)
Sivelestat (ONO-5046)

>  <Synonyms> (829)
ONO5046, LY544349, EI546

>  <Target> (829)
Serine Protease

>  <Form> (829)
Free Base

>  <CAS> (829)
127373-66-4

>  <URL> (829)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
m-Tolyl acetate.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6334    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2111    0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (830)
3193

>  <Formula> (830)
C9H10O2

>  <MolWeight> (830)
150.1745

>  <Cat> (830)
S4573

>  <Name> (830)
m-Tolyl acetate

>  <Synonyms> (830)
3-Methylphenylacetate, m-Cresyl acetate, Acetic acid m-tolyl ester

>  <Target> (830)
Others

>  <Form> (830)
Free Base

>  <CAS> (830)
122-46-3

>  <URL> (830)
http://www.selleckchem.com/products/m-tolyl-acetate.html

$$$$
S4549 Antimonyl (potassium tartrate trihydrate).cdx
csChFnd80/01212114072D

 27 26  0  0  0  0  0  0  0  0999 V2000
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    8.0455    3.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1152    2.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1342    4.8216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8619    2.0117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9031    5.1797    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1201    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1459    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4359    2.0117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4776    5.1797    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3496    0.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781    7.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    3.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860    3.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    2.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9846    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.5639    0.0000 Sb  0  5  0  0  0  0  0  0  0  0  0  0
    4.2351    4.8359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0064    7.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.3689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2221    3.5996    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.0860    3.6187    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (831)
3199

>  <Formula> (831)
C8H10K2O15Sb2

>  <MolWeight> (831)
667.8726

>  <Cat> (831)
S4549

>  <Name> (831)
Antimonyl (potassium tartrate trihydrate)

>  <Synonyms> (831)
Tartar emetic

>  <Target> (831)
Others

>  <Form> (831)
Free Base

>  <CAS> (831)
28300-74-5

>  <URL> (831)
http://www.selleckchem.com/products/antimonyl-potassium-tartrate-trihydrate.html

$$$$
Triacetin.cdx
csChFnd80/01212114072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
M  END
>  <Mol_ID> (832)
3203

>  <Formula> (832)
C9H14O6

>  <MolWeight> (832)
218.20386

>  <Cat> (832)
S4581

>  <Name> (832)
Triacetin

>  <Synonyms> (832)
	Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (832)
Others

>  <Form> (832)
Free Base

>  <CAS> (832)
102-76-1

>  <URL> (832)
http://www.selleckchem.com/products/triacetin.html

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (833)
3209

>  <Formula> (833)
C14H12O2

>  <MolWeight> (833)
212.24388

>  <Cat> (833)
S4599

>  <Name> (833)
Benzyl benzoate

>  <Synonyms> (833)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (833)
Others

>  <Form> (833)
Free Base

>  <CAS> (833)
120-51-4

>  <URL> (833)
http://www.selleckchem.com/products/benzyl-benzoate.html

$$$$
Sisomicin sulfate.cdx
csChFnd80/01212114072D

 87 86  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   10.0884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   10.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622   10.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622   11.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    9.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   10.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   11.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4832    9.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4832    8.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080    8.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6956   10.3141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1205   10.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956   11.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6956    6.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9080    5.4141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3329    9.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3329    8.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5454    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7578    8.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.7578    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5454   10.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5454   11.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1205    7.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9702    7.5141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9702   10.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1827    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.1827    8.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3951    7.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6075    8.2141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.6075    9.6141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3951   10.3141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.3951   11.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0075    8.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8200   10.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.0324    9.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    1.5572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    0.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9550    2.9524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5599    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3502    1.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    1.4681    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    2.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0245    1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8148    1.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6495    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4398    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2498    1.6220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2387    1.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
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  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  7  1  1  0  0  0
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 16 11  1  0  0  0  0
 16 17  1  6  0  0  0
 12 18  1  6  0  0  0
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 15 20  1  1  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  6  0  0  0
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 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
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M  END
>  <Mol_ID> (834)
3211

>  <Formula> (834)
C38H84N10O34S5

>  <MolWeight> (834)
1385.44516

>  <Cat> (834)
S4540

>  <Name> (834)
Sisomicin sulfate

>  <Synonyms> (834)
N/A

>  <Target> (834)
Antifection

>  <Form> (834)
2.5Sulfate

>  <CAS> (834)
53179-09-2

>  <URL> (834)
http://www.selleckchem.com/products/sisomicin-sulfate.html

$$$$
S4592 SBE-¦Â-CD.cdx
csChFnd80/01212114072D

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A   96
n
M  END
>  <Mol_ID> (835)
3213

>  <Formula> (835)
C50H82Na2O41RS2

>  <MolWeight> (835)
1449.27102

>  <Cat> (835)
S4592

>  <Name> (835)
Captisol (SBE-¦Â-CD)

>  <Synonyms> (835)
Sulfobutylether-¦Â-Cyclodextrin

>  <Target> (835)
Others

>  <Form> (835)
Free Base

>  <CAS> (835)
182410-00-0

>  <URL> (835)
http://www.selleckchem.com/products/sbe-b-cd.html

$$$$
Tubercidin.cdx
csChFnd80/01212114072D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (836)
3214

>  <Formula> (836)
C11H14N4O4

>  <MolWeight> (836)
266.25326

>  <Cat> (836)
S8095

>  <Name> (836)
Tubercidin

>  <Synonyms> (836)
7-deaza-adenosine

>  <Target> (836)
DNA/RNA Synthesis

>  <Form> (836)
Free Base

>  <CAS> (836)
69-33-0

>  <URL> (836)
http://www.selleckchem.com/products/tubercidin.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/01212114072D

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    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (837)
3216

>  <Formula> (837)
C6H15ClF2N2O3

>  <MolWeight> (837)
236.6447064

>  <Cat> (837)
S4582

>  <Name> (837)
Eflornithine hydrochloride hydrate

>  <Synonyms> (837)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (837)
Decarboxylase

>  <Form> (837)
hydrochloride hydrate

>  <CAS> (837)
96020-91-6

>  <URL> (837)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/01212114072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (838)
3233

>  <Formula> (838)
C29H50O2

>  <MolWeight> (838)
430.7061

>  <Cat> (838)
S4686

>  <Name> (838)
Vitamin E

>  <Synonyms> (838)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (838)
COX,VEGFR

>  <Form> (838)
Free Base

>  <CAS> (838)
21590

>  <URL> (838)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
S4671 Cefradine.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.7806    2.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4050    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    4.2086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9888    4.9012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    5.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2218    4.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4338    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1959    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    4.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    5.8262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7004    3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4352    7.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    6.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    4.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    6.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    3.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4204    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (839)
3234

>  <Formula> (839)
C16H19N3O4S

>  <MolWeight> (839)
349.40476

>  <Cat> (839)
S4671

>  <Name> (839)
Cefradine

>  <Synonyms> (839)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (839)
Antifection

>  <Form> (839)
Free Base

>  <CAS> (839)
38821-53-3

>  <URL> (839)
http://www.selleckchem.com/products/cefradine.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/01212114072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (840)
3236

>  <Formula> (840)
C26H27F4N3O7

>  <MolWeight> (840)
569.5020928

>  <Cat> (840)
S7775

>  <Name> (840)
Emricasan (IDN-6556, PF-03491390)

>  <Synonyms> (840)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (840)
Caspase

>  <Form> (840)
Free Base

>  <CAS> (840)
254750-02-2

>  <URL> (840)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
Kanamycin sulfate.cdx
csChFnd80/01212114072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3284    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    8.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6505    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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 13  8  1  0  0  0  0
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 15 16  1  0  0  0  0
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 12 17  1  1  0  0  0
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  2 23  1  1  0  0  0
 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 18 26  1  1  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (841)
3237

>  <Formula> (841)
C18H38N4O15S

>  <MolWeight> (841)
582.57712

>  <Cat> (841)
S2315

>  <Name> (841)
Kanamycin sulfate

>  <Synonyms> (841)
Kanamycin monosulfate

>  <Target> (841)
Antifection

>  <Form> (841)
sulfate

>  <CAS> (841)
25389-94-0

>  <URL> (841)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

$$$$
Polymyxin B sulphate.cdx
csChFnd80/01212114072D

 90 90  0  0  0  0  0  0  0  0999 V2000
   24.8282   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8182   12.5355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.2182   12.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081   11.5455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   31.5880    6.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4282   11.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383   10.5556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.2843   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8943   12.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   16.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521   13.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420   12.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420   14.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3502   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9338   14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8870   11.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8770    8.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9838    7.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2727    8.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7962    6.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    5.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   31.9504    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081    3.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.6650    2.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1420    2.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2182    2.3958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.8182    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7521    1.1068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.9028    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1353    0.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8282    3.3857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2843    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4759    3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7759    4.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    5.9505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.7860    7.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    5.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    5.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    5.2505    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   19.3653    7.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    5.9480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    3.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    1.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.9456    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7364    3.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.3407    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3200    8.0383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.2480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1117    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    3.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.7529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9432    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7759    8.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4970    7.8844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1127   10.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0732   10.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7476   10.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6240   14.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19 14  1  0  0  0  0
  3 20  2  0  0  0  0
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 22 24  1  0  0  0  0
  6 25  2  0  0  0  0
  8 26  1  0  0  0  0
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 27 28  1  0  0  0  0
  9 29  2  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
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 77 80  1  0  0  0  0
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 81 11  1  0  0  0  0
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 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  1  0  0  0  0
 86 89  2  0  0  0  0
 86 90  2  0  0  0  0
M  END
>  <Mol_ID> (842)
3240

>  <Formula> (842)
C56H100N16O17S

>  <MolWeight> (842)
1301.5552

>  <Cat> (842)
S1395

>  <Name> (842)
Polymyxin B sulphate

>  <Synonyms> (842)
Aerosporin, PMB, Poly-RX

>  <Target> (842)
Antifection

>  <Form> (842)
sulfate

>  <CAS> (842)
1405-20-5, 4135-11-9 (free base)

>  <URL> (842)
http://www.selleckchem.com/products/Polymyxin-B-sulphate.html

$$$$
S4706 Eugenol.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (843)
3247

>  <Formula> (843)
C10H12O2

>  <MolWeight> (843)
164.20108

>  <Cat> (843)
S4706

>  <Name> (843)
Eugenol

>  <Synonyms> (843)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (843)
Others

>  <Form> (843)
Free Base

>  <CAS> (843)
97-53-0

>  <URL> (843)
http://www.selleckchem.com/products/eugenol.html

$$$$

csChFnd80/01212114072D

  1  0  0  0  0  0  0  0  0  0999 V2000
   37.5250  -34.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (844)
3251

>  <Formula> (844)
R

>  <Cat> (844)
S7377

>  <Name> (844)
Aprotinin

>  <Synonyms> (844)
N/A

>  <Target> (844)
Serine Protease

>  <CAS> (844)
9087-70-1

>  <URL> (844)
http://www.selleckchem.com/products/aprotinin.html

$$$$
Shikonin.cdx
csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3269

>  <Formula> (845)
C16H16O5

>  <MolWeight> (845)
288.29524

>  <Cat> (845)
S8279

>  <Name> (845)
Shikonin

>  <Synonyms> (845)
N/A

>  <Target> (845)
Others

>  <Form> (845)
Free Base

>  <CAS> (845)
517-89-5

>  <URL> (845)
http://www.selleckchem.com/products/shikonin.html

$$$$
GS-9620.cdx
csChFnd80/01212114072D

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3270

>  <Formula> (846)
C22H30N6O2

>  <MolWeight> (846)
410.5126

>  <Cat> (846)
S7221

>  <Name> (846)
GS-9620

>  <Synonyms> (846)
N/A

>  <Target> (846)
Others

>  <Form> (846)
Free Base

>  <CAS> (846)
1228585-88-3

>  <URL> (846)
http://www.selleckchem.com/products/gs-9620.html

$$$$
ZK756326.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (847)
3283

>  <Formula> (847)
C21H30Cl2N2O3

>  <MolWeight> (847)
429.3805

>  <Cat> (847)
S8324

>  <Name> (847)
ZK756326 2HCl

>  <Synonyms> (847)
N/A

>  <Target> (847)
CXCR

>  <Form> (847)
Dihydrochloride

>  <CAS> (847)
874911-96-3

>  <URL> (847)
http://www.selleckchem.com/products/zk756326.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/01212114072D

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3292

>  <Formula> (848)
C15H14O6

>  <MolWeight> (848)
290.26806

>  <Cat> (848)
S3974

>  <Name> (848)
(+)-Catechin hydrate

>  <Synonyms> (848)
N/A

>  <Target> (848)
Others

>  <Form> (848)
hydrate 

>  <CAS> (848)
225937-10-0

>  <URL> (848)
http://selleckchem.com/products/catechin-hydrate.html

$$$$
AS101.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (849)
3302

>  <Formula> (849)
C2H8Cl3NO2Te

>  <MolWeight> (849)
312.04942

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S8301

>  <Name> (849)
AS101

>  <Synonyms> (849)
N/A

>  <Target> (849)
Others

>  <Form> (849)
Coordination Co

>  <CAS> (849)
106566-58-9

>  <URL> (849)
http://www.selleckchem.com/products/as101.html

$$$$
UNC0638.cdx
csChFnd80/01212114072D

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UNC0638

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N/A

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Histone Methyltransferase

>  <Form> (850)
Free Base

>  <CAS> (850)
1255580-76-7

>  <URL> (850)
http://www.selleckchem.com/products/unc0638.html

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RRx-001

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N/A

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Dehydrogenase

>  <Form> (851)
Free Base

>  <CAS> (851)
925206-65-1

>  <URL> (851)
http://www.selleckchem.com/products/rrx-001.html

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C24H44Br6N6

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>  <Name> (852)
AMD3465 hexahydrobromide

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N/A

>  <Target> (852)
CXCR

>  <Form> (852)
HBr

>  <CAS> (852)
185991-07-5, 185991-24-6 (free base)

>  <URL> (852)
http://www.selleckchem.com/products/amd3465.html

$$$$
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LDC4297 (LDC044297)

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N/A

>  <Target> (853)
CDK

>  <Form> (853)
Free Base

>  <CAS> (853)
1453834-21-3

>  <URL> (853)
http://www.selleckchem.com/products/ldc4297-ldc044297.html

$$$$
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M  END
>  <Mol_ID> (854)
3423

>  <Formula> (854)
C35H56N10O15

>  <MolWeight> (854)
856.87714

>  <Cat> (854)
S8501

>  <Name> (854)
DAPTA

>  <Synonyms> (854)
D-Ala-peptide T-amide, peptide T

>  <Target> (854)
gp120 Bal-CCR5,CM235-CCR5

>  <Form> (854)
free base

>  <CAS> (854)
106362-34-9

>  <URL> (854)
http://www.selleckchem.com/products/dapta.html

$$$$
AUNP-12.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (855)
3436

>  <Formula> (855)
C142H226N40O48

>  <MolWeight> (855)
3261.55304

>  <Cat> (855)
S8549

>  <Name> (855)
AUNP-12

>  <Synonyms> (855)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (855)
PD-1

>  <CAS> (855)
1353563-85-5

>  <URL> (855)
http://www.selleckchem.com/products/aunp-12.html

$$$$
Marinopyrrole A (Maritoclax).cdx
csChFnd80/01212114072D

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    1.2164    9.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    8.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    9.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837    4.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  5 32  1  0  0  0  0
 10  8  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
>  <Mol_ID> (856)
3457

>  <Formula> (856)
C22H12Cl4N2O4

>  <MolWeight> (856)
510.15368

>  <Cat> (856)
S7126

>  <Name> (856)
Marinopyrrole A (Maritoclax)

>  <Synonyms> (856)
N/A

>  <Target> (856)
Mcl-1

>  <Form> (856)
free base

>  <CAS> (856)
1227962-62-0

>  <URL> (856)
http://www.selleckchem.com/products/marinopyrrole-a-maritoclax.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/01212114072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 13 22  2  0  0  0  0
  9 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  9  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (857)
3478

>  <Formula> (857)
C22H19FN4O2

>  <MolWeight> (857)
390.4102632

>  <Cat> (857)
S8567

>  <Name> (857)
Tucidinostat (Chidamide)

>  <Synonyms> (857)
HBI-8000, CS-055

>  <Target> (857)
HDAC3,HDAC10,HDAC1,HDAC2 

>  <Form> (857)
free base

>  <CAS> (857)
743420-02-2

>  <URL> (857)
http://www.selleckchem.com/products/tucidinostat-chidamide.html

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/01212114072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (858)
3488

>  <Formula> (858)
C8H10O

>  <MolWeight> (858)
122.1644

>  <Cat> (858)
S3703

>  <Name> (858)
Phenethyl alcohol

>  <Synonyms> (858)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (858)
Others

>  <Form> (858)
free base

>  <CAS> (858)
22258

>  <URL> (858)
http://www.selleckchem.com/products/phenethyl-alcohol.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/01212114072D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.9140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 11 21  2  0  0  0  0
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 24 11  1  0  0  0  0
 12 25  2  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 12  1  0  0  0  0
M  END
>  <Mol_ID> (859)
3491

>  <Formula> (859)
C20H18N4O2S2

>  <MolWeight> (859)
410.51252

>  <Cat> (859)
S8588

>  <Name> (859)
ACSS2 inhibitor

>  <Synonyms> (859)
N/A

>  <Target> (859)
ACSS2

>  <Form> (859)
free base

>  <CAS> (859)
508186-14-9

>  <URL> (859)
http://www.selleckchem.com/products/acss2-inhibitor.html

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/01212114072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.4711    2.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4570    4.2181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7887    2.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0892    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0764    4.2050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7663    4.6507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522    3.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2409    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    1.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864    5.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6887    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6422    4.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6286    0.8965    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7248    4.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3947    3.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    5.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    6.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0048    5.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    7.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    8.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    8.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
  2 26  1  6  0  0  0
M  END
>  <Mol_ID> (860)
3497

>  <Formula> (860)
C16H17KN2O5S

>  <MolWeight> (860)
388.47988

>  <Cat> (860)
S3650

>  <Name> (860)
Penicillin V potassium salt

>  <Synonyms> (860)
Phenoxymethylpenicillin potassium salt

>  <Target> (860)
Antifection

>  <Form> (860)
potassium salt

>  <CAS> (860)
132-98-9

>  <URL> (860)
http://www.selleckchem.com/products/penicillin-v-potassium-salt.html

$$$$
S3667 Imipenem.cdx
csChFnd80/01212114072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5166    2.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    4.2026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1059    4.2026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1059    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6532    0.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    1.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800    3.4929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788    4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    4.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8809    5.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2898    5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9851    7.1131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    4.2026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    5.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2964    5.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990    2.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2  8  1  0  0  0  0
  7 11  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  2  0  0  0  0
 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  0  0  0  0
  3 12  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
  6 18  1  0  0  0  0
  6 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (861)
3499

>  <Formula> (861)
C12H19N3O5S

>  <MolWeight> (861)
317.36136

>  <Cat> (861)
S3667

>  <Name> (861)
Imipenem

>  <Synonyms> (861)
N/A

>  <Target> (861)
AmpC ¦Â-lactamase

>  <Form> (861)
hydrate

>  <CAS> (861)
74431-23-5

>  <URL> (861)
http://www.selleckchem.com/products/imipenem.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/01212114072D

 37 40  0  0  0  0  0  0  0  0999 V2000
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    7.3919    6.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.7200    6.5516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1139    5.8748    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214    7.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1185   10.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7194    8.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    5.5617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    6.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    8.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262   10.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9013   10.7808    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0617    5.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959    7.9724    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0517    4.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241    7.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    6.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    8.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6893    3.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4040    5.2891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4205    3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5234    2.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7663    6.6414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    6.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4609    1.6105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1186    7.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2938    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1086    6.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4609    6.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7462    4.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5269    8.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2654    7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
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 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (862)
3501

>  <Formula> (862)
C22H22N6O7S2

>  <MolWeight> (862)
546.57608

>  <Cat> (862)
S3649

>  <Name> (862)
Ceftazidime

>  <Synonyms> (862)
N/A

>  <Target> (862)
Antifection

>  <Form> (862)
inner salt

>  <CAS> (862)
72558-82-8

>  <URL> (862)
http://www.selleckchem.com/products/ceftazidime.html

$$$$
S3642 Cesium chloride.cdx
csChFnd80/01212114072D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (863)
3510

>  <Formula> (863)
ClCs

>  <MolWeight> (863)
168.35845

>  <Cat> (863)
S3642

>  <Name> (863)
Cesium chloride

>  <Synonyms> (863)
CsCl

>  <Target> (863)
Others

>  <Form> (863)
inorganic salt

>  <CAS> (863)
7647-17-8

>  <URL> (863)
http://www.selleckchem.com/products/cesium-chloride.html

$$$$
FM-381.cdx
csChFnd80/01212114072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.9819    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9890    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4139    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4067    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1908    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8927    4.1679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966    4.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367    3.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7475    0.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5647    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7360    2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8242    5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7966    5.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564    6.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    7.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    5.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1951    4.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1265    5.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    7.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3162    7.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3848    6.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    7.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8455    5.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    3.9742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    6.4916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    8.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353    5.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 13  1  0  0  0  0
 17 24  1  0  0  0  0
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 26 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
>  <Mol_ID> (864)
3518

>  <Formula> (864)
C24H24N6O2

>  <MolWeight> (864)
428.48636

>  <Cat> (864)
S8541

>  <Name> (864)
FM-381

>  <Synonyms> (864)
N/A

>  <Target> (864)
JAK3

>  <Form> (864)
free base

>  <CAS> (864)
No

>  <URL> (864)
http://www.selleckchem.com/products/fm-381.html

$$$$
S3614 Lupeol.cdx
csChFnd80/01212114072D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2715    4.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2571    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    6.1554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0668    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    4.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0808    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    4.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    5.4696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7619    7.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8523    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8810    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9140    4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
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  8 14  1  0  0  0  0
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  8 32  1  6  0  0  0
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 10 11  1  0  0  0  0
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 11 33  1  1  0  0  0
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 23 34  1  0  0  0  0
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M  END
>  <Mol_ID> (865)
3522

>  <Formula> (865)
C30H50O

>  <MolWeight> (865)
426.7174

>  <Cat> (865)
S3614

>  <Name> (865)
Lupeol

>  <Synonyms> (865)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (865)
Others

>  <Form> (865)
free base

>  <CAS> (865)
545-47-1

>  <URL> (865)
http://www.selleckchem.com/products/lupeol.html

$$$$
OSS_128167.cdx
csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (866)
3529

>  <Formula> (866)
C19H14N2O6

>  <MolWeight> (866)
366.32426

>  <Cat> (866)
S8627

>  <Name> (866)
OSS-128167

>  <Synonyms> (866)
SIRT6-IN-1

>  <Target> (866)
SIRT6,SIRT1,SIRT2

>  <Form> (866)
free base

>  <CAS> (866)
887686-02-4

>  <URL> (866)
http://www.selleckchem.com/products/oss-128167.html

$$$$
S5108 Tylosin.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (867)
3538

>  <Formula> (867)
C46H77NO17

>  <MolWeight> (867)
916.10008

>  <Cat> (867)
S5108

>  <Name> (867)
Tylosin

>  <Synonyms> (867)
Fradizine, Tylocine, Tylosine, Tylosin A

>  <Target> (867)
Antifection

>  <Form> (867)
free base

>  <CAS> (867)
1401-69-0

>  <URL> (867)
http://www.selleckchem.com/products/tylosin.html

$$$$
S5144 Neferine.cdx
csChFnd80/01212114072D

 46 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (868)
3542

>  <Formula> (868)
C38H44N2O6

>  <MolWeight> (868)
624.76576

>  <Cat> (868)
S5144

>  <Name> (868)
Neferine

>  <Synonyms> (868)
(R)-1,2-Dimethoxyaporphine

>  <Target> (868)
Others

>  <Form> (868)
free base

>  <CAS> (868)
2292-16-2

>  <URL> (868)
http://www.selleckchem.com/products/neferine.html

$$$$
S5142 D-(+)-Melezitose.cdx
csChFnd80/01212114072D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    4.8427    6.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4673    8.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    4.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3177    7.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6403    7.0811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8293    8.3633    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4719    3.6400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6730    6.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    8.4791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    6.4008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5960    9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0736    3.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642    2.4254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4616    9.1964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2231    7.1174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4005    5.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    9.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3685    2.4421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4579    1.2176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5641    2.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    8.5148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4819   10.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0615    1.2260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9689    2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    9.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049   11.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    0.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    8.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    9.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  7  3  1  6  0  0  0
  4  8  1  0  0  0  0
  9  5  1  6  0  0  0
  6 10  1  1  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  6  0  0  0
 16 23  1  0  0  0  0
 16 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 23  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  1  0  0  0
 21 28  1  1  0  0  0
 21 26  1  0  0  0  0
 23 29  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  6  0  0  0
 27 32  1  0  0  0  0
  1 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (869)
3543

>  <Formula> (869)
C18H32O16

>  <MolWeight> (869)
504.43708

>  <Cat> (869)
S5142

>  <Name> (869)
D-(+)-Melezitose

>  <Synonyms> (869)
D-Melezitose, (+)-Melezitose, D-melicitose, (+)-melicitose, melicitose

>  <Target> (869)
Others

>  <Form> (869)
free base

>  <CAS> (869)
597-12-6

>  <URL> (869)
http://www.selleckchem.com/products/d-melezitose.html

$$$$
S5157 Thymol.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (870)
3546

>  <Formula> (870)
C10H14O

>  <MolWeight> (870)
150.21756

>  <Cat> (870)
S5157

>  <Name> (870)
Thymol

>  <Synonyms> (870)
2-isopropyl-5-methylphenol, IPMP

>  <Target> (870)
Others

>  <Form> (870)
free base

>  <CAS> (870)
89-83-8

>  <URL> (870)
http://www.selleckchem.com/products/thymol.html

$$$$
S4792 N-Acetylneuraminic acid.cdx
csChFnd80/01212114072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8715    4.5138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0765    3.7763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    5.9137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6340    2.3834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4240    4.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0746    2.3863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0767    6.6095    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6518    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540    2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0767    8.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9258    0.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    5.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  1  0  0  0  0
  1 22  1  1  0  0  0
M  END
>  <Mol_ID> (871)
3558

>  <Formula> (871)
C11H19NO9

>  <MolWeight> (871)
309.26986

>  <Cat> (871)
S4792

>  <Name> (871)
N-Acetylneuraminic acid

>  <Synonyms> (871)
Neu5Ac, NeuAc, Acido aceneuramico, Acide aceneuramique, Acidium aceneuramicum, Sialic acid

>  <Target> (871)
Others

>  <Form> (871)
free base

>  <CAS> (871)
131-48-6

>  <URL> (871)
http://www.selleckchem.com/products/n-acetylneuraminic-acid.html

$$$$
S5168 Anthraquinone.cdx
csChFnd80/01212114072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4401    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    4.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.5457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    1.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0903    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (872)
3568

>  <Formula> (872)
C14H8O2

>  <MolWeight> (872)
208.21212

>  <Cat> (872)
S5168

>  <Name> (872)
Anthraquinone

>  <Synonyms> (872)
Anthradione, anthracenedione, dioxoanthracene

>  <Target> (872)
Others

>  <Form> (872)
free base

>  <CAS> (872)
84-65-1

>  <URL> (872)
http://www.selleckchem.com/products/anthraquinone.html

$$$$
S5174 Kojic acid.cdx
csChFnd80/01212114072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4228    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    4.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (873)
3571

>  <Formula> (873)
C6H6O4

>  <MolWeight> (873)
142.10944

>  <Cat> (873)
S5174

>  <Name> (873)
Kojic acid

>  <Synonyms> (873)
N/A

>  <Target> (873)
Tyrosinase

>  <Form> (873)
free base

>  <CAS> (873)
501-30-4

>  <URL> (873)
http://www.selleckchem.com/products/kojic-acid.html

$$$$
S5117 Doramectin.cdx
csChFnd80/01212114072D

 69 76  0  0  0  0  0  0  0  0999 V2000
   14.3020    3.4952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3020    2.0834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5773    4.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0946    4.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    4.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9291    1.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773    1.3824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5968    5.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    2.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0946    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5968    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    6.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164    6.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0114    1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652    7.7109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9164    7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9820    8.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773    8.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6899    8.4217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9820    9.8139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5773    9.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6899    9.8626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4923    7.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1990    9.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7652   10.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9820   11.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020   10.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727   10.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9164   10.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4452    9.8139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1990   11.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1141    9.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2623    9.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9164   12.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6331    9.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4452   11.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7747   11.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3460    8.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9182    9.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6331    7.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6331   11.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   11.4013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9646    9.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1156    9.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9182    6.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899   10.3171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9126   12.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    7.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1156    7.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1111   10.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   11.8552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6138   13.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   11.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4042   13.9456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2273   11.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866   13.2426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4042   15.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3020    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9500    4.9362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5773   11.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8052   13.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1571    8.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1720   16.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   12.1109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 63  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 64  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 14  1  1  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 28  1  0  0  0  0
 24 65  1  6  0  0  0
 25 31  1  6  0  0  0
 25 32  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  2  0  0  0  0
 30 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 37  1  0  0  0  0
 32 35  2  0  0  0  0
 33 38  1  1  0  0  0
 33 39  1  0  0  0  0
 34 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  1  6  0  0  0
 40 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  0  0  0  0
 45 49  1  0  0  0  0
 45 50  1  1  0  0  0
 46 51  1  1  0  0  0
 46 49  1  0  0  0  0
 47 52  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  6  0  0  0
 54 53  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  1  0  0  0
 58 61  1  1  0  0  0
 58 59  1  0  0  0  0
 59 62  1  6  0  0  0
 50 66  1  0  0  0  0
 36 67  1  1  0  0  0
 60 68  1  0  0  0  0
 54 69  1  1  0  0  0
M  END
>  <Mol_ID> (874)
3580

>  <Formula> (874)
C50H74O14

>  <MolWeight> (874)
899.11416

>  <Cat> (874)
S5117

>  <Name> (874)
Doramectin

>  <Synonyms> (874)
Cyclohexylavermectin B1, Dectomax

>  <Target> (874)
Others

>  <Form> (874)
free base

>  <CAS> (874)
117704-25-3

>  <URL> (874)
http://www.selleckchem.com/products/doramectin.html

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/01212114072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (875)
3587

>  <Formula> (875)
C8H6N2O2

>  <MolWeight> (875)
162.14544

>  <Cat> (875)
S5166

>  <Name> (875)
Benzoyleneurea

>  <Synonyms> (875)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (875)
Others

>  <Form> (875)
free base

>  <CAS> (875)
86-96-4

>  <URL> (875)
http://www.selleckchem.com/products/benzoyleneurea.html

$$$$
S5122 Abietic Acid.cdx
csChFnd80/01212114072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4284    4.5023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107    2.4053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6355    2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    5.1993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2177    5.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7515    1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    6.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    4.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603    7.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    6.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    7.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    8.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  1  6  0  0  0
  1 23  1  6  0  0  0
  2 24  1  1  0  0  0
M  END
>  <Mol_ID> (876)
3588

>  <Formula> (876)
C20H30O2

>  <MolWeight> (876)
302.451

>  <Cat> (876)
S5122

>  <Name> (876)
Abietic Acid

>  <Synonyms> (876)
Sylvic acid, Abietate, L-Abietic acid, Rosin Acid

>  <Target> (876)
PPAR¦Ã,5-lipoxygenase

>  <Form> (876)
free base

>  <CAS> (876)
514-10-3

>  <URL> (876)
http://www.selleckchem.com/products/abietic-acid.html

$$$$
S5134 D(-)-Arabinose.cdx
csChFnd80/01212114072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6383    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2182    3.5050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4338    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6422    3.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    4.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (877)
3591

>  <Formula> (877)
C5H10O5

>  <MolWeight> (877)
150.1299

>  <Cat> (877)
S5134

>  <Name> (877)
D(-)-Arabinose

>  <Synonyms> (877)
D-arabinose

>  <Target> (877)
Others

>  <Form> (877)
free base

>  <CAS> (877)
28697-53-2

>  <URL> (877)
http://www.selleckchem.com/products/d-arabinose.html

$$$$
S5159 Doxycycline.cdx
csChFnd80/01212114072D

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.2561    2.6311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2561    4.0359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0450    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    5.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0450    0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    1.9287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6329    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    4.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    6.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123    1.2803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    1.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7250    0.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
 10 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
>  <Mol_ID> (878)
3597

>  <Formula> (878)
C22H24N2O8

>  <MolWeight> (878)
444.43456

>  <Cat> (878)
S5159

>  <Name> (878)
Doxycycline

>  <Synonyms> (878)
Vibramycin, Doxytetracycline, Doxiciclina, Doxycyclinum

>  <Target> (878)
Antifection

>  <Form> (878)
free base

>  <CAS> (878)
564-25-0

>  <URL> (878)
http://www.selleckchem.com/products/doxycycline.html

$$$$
S5164 Chlorotetracycline.cdx
csChFnd80/01212114072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2669    2.7467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2669    4.1797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (879)
3598

>  <Formula> (879)
C22H23ClN2O8

>  <MolWeight> (879)
478.87962

>  <Cat> (879)
S5164

>  <Name> (879)
Chlorotetracycline

>  <Synonyms> (879)
N/A

>  <Target> (879)
Others

>  <Form> (879)
free base

>  <CAS> (879)
57-62-5

>  <URL> (879)
http://www.selleckchem.com/products/chlorotetracycline.html

$$$$
S5033 Terconazole.cdx
csChFnd80/01212114072D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.3228    6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  2  2  0  0  0  0
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 13  5  1  0  0  0  0
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 22  7  1  0  0  0  0
  8 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
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 27  9  1  0  0  0  0
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 26 11  1  0  0  0  0
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 29 14  1  0  0  0  0
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 16 23  1  0  0  0  0
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 30 28  1  0  0  0  0
 32 30  2  0  0  0  0
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M  END
>  <Mol_ID> (880)
3605

>  <Formula> (880)
C26H31Cl2N5O3

>  <MolWeight> (880)
532.46204

>  <Cat> (880)
S5033

>  <Name> (880)
Terconazole

>  <Synonyms> (880)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol 

>  <Target> (880)
Anti-infection

>  <Form> (880)
free base

>  <CAS> (880)
67915-31-5

>  <URL> (880)
http://selleckchem.com/products/terconazole.html

$$$$
S5025 Efinaconazole.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.8724    4.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    6.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394    7.1758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    8.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769    7.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1812    2.8128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2586    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5524    2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5133    3.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1444    3.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145    5.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4435    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  2  6  1  0  0  0  0
  1  2  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 13  1  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  1  0  0  0
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 18 24  1  0  0  0  0
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M  END
>  <Mol_ID> (881)
3609

>  <Formula> (881)
C18H22F2N4O

>  <MolWeight> (881)
348.3902864

>  <Cat> (881)
S5025

>  <Name> (881)
Efinaconazole

>  <Synonyms> (881)
KP-103

>  <Target> (881)
Anti-infection

>  <Form> (881)
free base

>  <CAS> (881)
164650-44-6

>  <URL> (881)
http://selleckchem.com/products/efinaconazole.html

$$$$
S5031 Sulfaquinoxaline sodium.cdx
csChFnd80/01212114072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (882)
3611

>  <Formula> (882)
C14H11N4NaO2S

>  <MolWeight> (882)
322.31751

>  <Cat> (882)
S5031

>  <Name> (882)
Sulfaquinoxaline sodium

>  <Synonyms> (882)
SQ-Na

>  <Target> (882)
Anti-infection

>  <Form> (882)
sodium salt

>  <CAS> (882)
967-80-6

>  <URL> (882)
http://selleckchem.com/products/sulfaquinoxaline-sodium.html

$$$$
S5036 Nisin.cdx
csChFnd80/01212114072D

229236  0  0  0  0  0  0  0  0999 V2000
   34.4708   13.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.2286   15.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9728   13.5080    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   33.2151   11.4199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.9688   14.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9728   14.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (883)
3612

>  <Formula> (883)
C143H230N42O37S7

>  <MolWeight> (883)
3354.0705

>  <Cat> (883)
S5036

>  <Name> (883)
Nisin

>  <Synonyms> (883)
Ambicin N

>  <Target> (883)
Anti-infection

>  <CAS> (883)
1414-45-5

>  <URL> (883)
http://selleckchem.com/products/nisin.html

$$$$
S5055 Milbemycin Oxime.cdx
csChFnd80/01212114072D

 44 47  0  0  0  0  0  0  0  0999 V2000
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    6.0419    6.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029   10.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4407    2.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2024    6.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    9.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4029    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024   11.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    8.3229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1 41  1  1  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
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 10  2  1  0  0  0  0
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 16  4  2  0  0  0  0
 11  5  1  0  0  0  0
 20  5  2  0  0  0  0
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 14  7  1  0  0  0  0
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 35  8  1  0  0  0  0
 17  9  1  0  0  0  0
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 29 21  2  0  0  0  0
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 37 22  1  0  0  0  0
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 30 27  1  0  0  0  0
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 28 38  1  6  0  0  0
 34 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 39  1  6  0  0  0
A   36
R
A   44
R=CH3(80%);R=CH2CH3(20%)
M  END
>  <Mol_ID> (884)
3614

>  <Formula> (884)
C30H40NO7R2

>  <MolWeight> (884)
526.6411

>  <Cat> (884)
S5055

>  <Name> (884)
Milbemycin Oxime

>  <Synonyms> (884)
N/A

>  <Target> (884)
Anti-infection

>  <CAS> (884)
129496-10-2

>  <URL> (884)
http://selleckchem.com/products/milbemycin-oxime.html

$$$$
S5070 Mupirocin calcium.cdx
csChFnd80/01212114072D

 77 78  0  0  0  0  0  0  0  0999 V2000
   10.6352   18.8763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2313   19.0881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1219   20.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6352   17.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7778   17.7738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8567   16.7713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4030   17.5093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0957   17.4767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8598   15.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (885)
3617

>  <Formula> (885)
C52H90CaO20

>  <MolWeight> (885)
1075.337

>  <Cat> (885)
S5070

>  <Name> (885)
Mupirocin calcium

>  <Synonyms> (885)
pseudomonic acid A

>  <Target> (885)
Anti-infection

>  <Form> (885)
calcium salt dihydrate

>  <CAS> (885)
115074-43-6

>  <URL> (885)
http://selleckchem.com/products/mupirocin-calcium.html

$$$$
S5083 Lentinan.cdx
csChFnd80/01212114072D

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A   80
n
A   81
n
M  END
>  <Mol_ID> (886)
3619

>  <Formula> (886)
C42H70O35R2

>  <MolWeight> (886)
1134.9842

>  <Cat> (886)
S5083

>  <Name> (886)
Lentinan

>  <Synonyms> (886)
A823605, Bromoduline

>  <Target> (886)
Immunology & Inflammation related

>  <CAS> (886)
37339-90-5

>  <URL> (886)
http://selleckchem.com/products/lentinan.html

$$$$
S5085 Azamethiphos.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6414    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    2.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4170    3.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    0.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1520    1.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    4.1332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    5.4565    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    4.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9253    5.9135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    6.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8377    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595    7.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (887)
3620

>  <Formula> (887)
C9H10ClN2O5PS

>  <MolWeight> (887)
324.677861

>  <Cat> (887)
S5085

>  <Name> (887)
Azamethiphos

>  <Synonyms> (887)
N/A

>  <Target> (887)
Others

>  <Form> (887)
free base

>  <CAS> (887)
35575-96-3

>  <URL> (887)
http://selleckchem.com/products/azamethiphos.html

$$$$
S5086 p-Anisaldehyde.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8879    1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883    1.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9761    2.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9970    0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (888)
3621

>  <Formula> (888)
C8H8O2

>  <MolWeight> (888)
136.14792

>  <Cat> (888)
S5086

>  <Name> (888)
p-Anisaldehyde

>  <Synonyms> (888)
4-Methoxybenzaldehyde, Anisaldehyde, Anisic aldehyde, P-Methoxybenzaldehyde, 4-Anisaldehyde

>  <Target> (888)
Anti-infection

>  <Form> (888)
free base

>  <CAS> (888)
123-11-5

>  <URL> (888)
http://selleckchem.com/products/p-anisaldehyde.html

$$$$
S5090 4-Isopropylbenzyl Alcohol.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (889)
3623

>  <Formula> (889)
C10H14O

>  <MolWeight> (889)
150.21756

>  <Cat> (889)
S5090

>  <Name> (889)
4-Isopropylbenzyl Alcohol

>  <Synonyms> (889)
Cumic alcohol, Cuminyl alcohol, Cuminic alcohol

>  <Target> (889)
Others

>  <Form> (889)
free base

>  <CAS> (889)
536-60-7

>  <URL> (889)
http://selleckchem.com/products/4-isopropylbenzyl-alcohol.html

$$$$
S5094 Maduramycin Ammonium.cdx
csChFnd80/01212114072D

 72 77  0  0  0  0  0  0  0  0999 V2000
    9.7501    7.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9835    6.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0332    6.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0548    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1809    7.2858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6062    6.2604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6575    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062    8.6269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6365    7.3361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6182    9.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4018    5.0631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9180    7.4436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6023    9.6019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8267    6.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0667    8.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7595    5.0845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1689    3.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    6.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9095    7.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4866    8.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    6.2821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0641    3.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8671    7.2786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3828    9.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303    6.2821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7595    7.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    3.9086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2399    8.6051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0286    6.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8988    7.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8609    6.3896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0283    1.5496    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   19.1936   12.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4485   10.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8609    4.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0869    7.0851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4485   13.5099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6674   11.4446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0869    4.3388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (890)
3625

>  <Formula> (890)
C47H83NO17

>  <MolWeight> (890)
934.15842

>  <Cat> (890)
S5094

>  <Name> (890)
Maduramycin Ammonium

>  <Synonyms> (890)
N/A

>  <Target> (890)
Anti-infection

>  <CAS> (890)
84878-61-5

>  <URL> (890)
http://selleckchem.com/products/maduramycin-ammonium.html

$$$$
S5096 SulfadiMethoxine sodiuM.cdx
csChFnd80/01212114072D

 22 23  0  0  0  0  0  0  0  0999 V2000
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    7.5220    1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6096    2.4885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5008    1.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1593    0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    3.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3966    4.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (891)
3626

>  <Formula> (891)
C12H13N4NaO4S

>  <MolWeight> (891)
332.31079

>  <Cat> (891)
S5096

>  <Name> (891)
SulfadiMethoxine sodium

>  <Synonyms> (891)
Sulfadimethoxydiazine sodium

>  <Target> (891)
Anti-infection

>  <Form> (891)
sodium salt

>  <CAS> (891)
1037-50-9

>  <URL> (891)
http://selleckchem.com/products/sulfadiMethoxine-sodium.html

$$$$
S5099 4-Aminophenylarsonic acid.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.5892    1.3978    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892    2.8004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9895    1.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    0.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (892)
3627

>  <Formula> (892)
C6H8AsNO3

>  <MolWeight> (892)
217.05422

>  <Cat> (892)
S5099

>  <Name> (892)
4-Aminophenylarsonic acid

>  <Synonyms> (892)
Arsanilic acid, p-arsanilic acid

>  <Target> (892)
Anti-infection

>  <Form> (892)
free base

>  <CAS> (892)
98-50-0

>  <URL> (892)
http://selleckchem.com/products/4-aminophenylarsonic-acid.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (893)
3628

>  <Formula> (893)
C13H16N4O2

>  <MolWeight> (893)
260.29174

>  <Cat> (893)
S5200

>  <Name> (893)
Diaveridine

>  <Synonyms> (893)
AI3-23935, CCRIS-3784

>  <Target> (893)
DHFR

>  <Form> (893)
free base

>  <CAS> (893)
5355-16-8

>  <URL> (893)
http://selleckchem.com/products/diaveridine.html

$$$$
S5201 Acetylisovaleryltylosin Tartrate.cdx
csChFnd80/01212114072D

 85 87  0  0  0  0  0  0  0  0999 V2000
   13.5799   10.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6447   11.1113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1852   10.8096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7599    9.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7411    8.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1306    8.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    7.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4137    9.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4238   10.1527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0615   11.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668   11.5315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5978   10.4475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2837    9.2103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6977    9.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    8.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    9.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1024   12.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412   12.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6578   10.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2527   11.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6908   13.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8821   11.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0630   12.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8225    9.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0349   10.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3597    9.5134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3169    8.0486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4946    7.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8432    8.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0783    7.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3788    8.2488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4319    9.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.6443   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8468    9.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0641   10.5088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4049    9.7577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.6980   10.6626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.6182   12.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.2962   12.6652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.0716   11.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1846   14.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7623   12.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9529   10.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1179   10.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4688    8.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6812    7.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1870   10.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1833   11.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0054   12.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0739   13.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7837   14.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5046   13.8278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4252   12.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1005   11.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9198   12.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9198   13.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7074   14.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3303   14.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7837   15.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3526   12.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5545    7.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5545    6.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8432    6.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1402    7.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1402    5.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9277    5.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3526    5.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1473    8.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4179   11.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9487    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1612    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3736    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5860    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7363    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5239    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9487    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  4  8  1  1  0  0  0
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 13 15  1  1  0  0  0
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 22 20  1  0  0  0  0
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  9 25  1  1  0  0  0
  3 26  1  6  0  0  0
 27 26  1  0  0  0  0
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  2 29  1  1  0  0  0
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 69 35  2  0  0  0  0
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 76 85  1  6  0  0  0
M  END
>  <Mol_ID> (894)
3629

>  <Formula> (894)
C57H93NO25

>  <MolWeight> (894)
1192.34002

>  <Cat> (894)
S5201

>  <Name> (894)
Acetylisovaleryltylosin Tartrate

>  <Synonyms> (894)
AK105039

>  <Target> (894)
Anti-infection

>  <Form> (894)
tartrate

>  <CAS> (894)
63428-13-7

>  <URL> (894)
http://selleckchem.com/products/acetylisovaleryltylosin-tartrate.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6327    4.2006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6327    1.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8434    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    5.5909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6327    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2652    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  2  0  0  0  0
  9  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 20 15  2  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (895)
3630

>  <Formula> (895)
C18H14N2O3

>  <MolWeight> (895)
306.31536

>  <Cat> (895)
S5202

>  <Name> (895)
Quinocetone

>  <Synonyms> (895)
N/A

>  <Target> (895)
Anti-infection

>  <Form> (895)
free base

>  <CAS> (895)
81810-66-4

>  <URL> (895)
http://selleckchem.com/products/quinocetone.html

$$$$
S5206 Benzylpenicillin potassiuM.cdx
csChFnd80/01212114072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.7096    2.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7096    4.1774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0172    2.3289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3648    2.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3663    4.1778    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0489    4.5954    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8924    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4260    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3749    1.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3764    5.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9275    2.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9253    4.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4361    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7783    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0241    4.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    3.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6819    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    4.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    6.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219    6.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4987    5.5615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0929    0.6259    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (896)
3631

>  <Formula> (896)
C16H17KN2O4S

>  <MolWeight> (896)
372.48048

>  <Cat> (896)
S5206

>  <Name> (896)
Benzylpenicillin potassium

>  <Synonyms> (896)
Penicillin G potassium

>  <Target> (896)
Anti-infection

>  <Form> (896)
potassium salt

>  <CAS> (896)
113-98-4

>  <URL> (896)
http://selleckchem.com/products/benzylpenicillin-potassium.html

$$$$
S5208 Ciprofloxacin hydrochloride hydrate.cdx
csChFnd80/01212114072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    4.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    2.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    5.4045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    1.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    4.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7113    6.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    0.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    0.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7042    1.5764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (897)
3632

>  <Formula> (897)
C17H21ClFN3O4

>  <MolWeight> (897)
385.8177432

>  <Cat> (897)
S5208

>  <Name> (897)
Ciprofloxacin hydrochloride hydrate

>  <Synonyms> (897)
Ciloxan, Ceprimax, Oftacilox

>  <Target> (897)
Anti-infection

>  <Form> (897)
hydrochloride hydrate

>  <CAS> (897)
86393-32-0

>  <URL> (897)
http://selleckchem.com/products/ciprofloxacin-hydrochloride-hydrate.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/01212114072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    0.4160    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (898)
3633

>  <Formula> (898)
C15H17FN4O3R

>  <MolWeight> (898)
320.3188832

>  <Cat> (898)
S5209

>  <Name> (898)
Enoxacin Sesquihydrate

>  <Synonyms> (898)
Enoxacin hydrate

>  <Target> (898)
Anti-infection

>  <Form> (898)
sesquihydrate

>  <CAS> (898)
84294-96-2

>  <URL> (898)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (899)
3634

>  <Formula> (899)
C12H13N4NaO2S

>  <MolWeight> (899)
300.31199

>  <Cat> (899)
S5210

>  <Name> (899)
Sulfamethazine Sodium Salt

>  <Synonyms> (899)
Sulfadimethyldiazine Sodium Salt

>  <Target> (899)
Anti-infection

>  <Form> (899)
sodium salt 

>  <CAS> (899)
1981-58-4

>  <URL> (899)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (900)
3635

>  <Formula> (900)
C7H7NO3

>  <MolWeight> (900)
153.13538

>  <Cat> (900)
S5211

>  <Name> (900)
4-Aminosalicylic acid

>  <Synonyms> (900)
para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (900)
Anti-infection

>  <Form> (900)
free base

>  <CAS> (900)
65-49-6

>  <URL> (900)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
S5212 Imidazolidinyl Urea.cdx
csChFnd80/01212114072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5537    2.3555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2950    2.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662    3.0555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922    0.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    4.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    3.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4030    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6080    3.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0330    3.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    0.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2536    2.3500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5056    2.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3999    0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4068    1.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8157    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7119    0.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3583    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8004    1.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1531    4.6637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (901)
3636

>  <Formula> (901)
C11H16N8O8

>  <MolWeight> (901)
388.29354

>  <Cat> (901)
S5212

>  <Name> (901)
Imidazolidinyl Urea

>  <Synonyms> (901)
Imidurea

>  <Target> (901)
Anti-infection

>  <Form> (901)
free base

>  <CAS> (901)
39236-46-9

>  <URL> (901)
http://selleckchem.com/products/imidazolidinyl-urea.html

$$$$
S5043 Benorylate.cdx
csChFnd80/01212114072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (902)
3642

>  <Formula> (902)
C17H15NO5

>  <MolWeight> (902)
313.3047

>  <Cat> (902)
S5043

>  <Name> (902)
Benorylate
Benorylate

>  <Synonyms> (902)
Benorilate, Benoral, Benortan

>  <Target> (902)
Immunology & Inflammation related

>  <Form> (902)
free base

>  <CAS> (902)
5003-48-5

>  <URL> (902)
http://selleckchem.com/products/benorylate.html

$$$$
S5058 Revaprazan Hydrochloride.cdx
csChFnd80/01212114072D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0619    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    4.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4852    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    8.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    2.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    8.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    9.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4835    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1167    0.0027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4839    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6777    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8963    2.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    6.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    9.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    1.9133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  4  3  1  0  0  0  0
 11  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
 16  5  1  0  0  0  0
  9  6  1  0  0  0  0
 22  6  1  0  0  0  0
  7  8  1  0  0  0  0
 24  8  1  0  0  0  0
 23  9  1  0  0  0  0
  9 12  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 12 13  1  0  0  0  0
 25 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  2  0  0  0  0
 15 21  1  0  0  0  0
 17 15  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 20 19  1  0  0  0  0
 26 23  2  0  0  0  0
 27 25  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (903)
3645

>  <Formula> (903)
C22H24ClFN4

>  <MolWeight> (903)
398.9041632

>  <Cat> (903)
S5058

>  <Name> (903)
Revaprazan Hydrochloride

>  <Synonyms> (903)
YH1885

>  <Target> (903)
Proton Pump

>  <CAS> (903)
178307-42-1

>  <URL> (903)
http://selleckchem.com/products/revaprazan-hydrochloride.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/01212114072D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    4.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    2.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9503    2.2376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6188    2.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7959    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6188    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9503    0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8602    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    3.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    4.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8602    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    5.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1862    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230    5.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8168    4.2928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8800    3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    5.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153    3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5884    7.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0860    4.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237    7.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    4.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4787    5.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    6.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0869    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1534    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4515    3.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.3851    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7497    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8827    1.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2473    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6784    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1809    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   31.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   31.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (904)
3646

>  <Formula> (904)
C40H52Cl2N8O6

>  <MolWeight> (904)
811.79688

>  <Cat> (904)
S5062

>  <Name> (904)
Daclatasvir Digydrochloride

>  <Synonyms> (904)
N/A

>  <Target> (904)
HCV Protease

>  <Form> (904)
dihydrochloride 

>  <CAS> (904)
1009119-65-6

>  <URL> (904)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5075 Acotiamide.cdx
csChFnd80/01212114072D

 31 32  0  0  0  0  0  0  0  0999 V2000
   10.1260    3.2826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    5.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7573    2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    4.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0958    5.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    3.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4850    5.3690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6938    4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9098    5.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1192    4.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3328    5.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3199    9.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5428    7.4642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7577    6.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1119    3.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6272    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4080    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    3.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    3.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 15 18  1  0  0  0  0
 20 21  1  0  0  0  0
 14 20  1  0  0  0  0
 12 22  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 29  1  0  0  0  0
 24 25  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (905)
3649

>  <Formula> (905)
C21H30N4O5S

>  <MolWeight> (905)
450.5517

>  <Cat> (905)
S5075

>  <Name> (905)
Acotiamide

>  <Synonyms> (905)
Acofide

>  <Target> (905)
AChR

>  <Form> (905)
free base

>  <CAS> (905)
185106-16-5

>  <URL> (905)
http://selleckchem.com/products/acotiamide.html

$$$$
S5092 Febantel.cdx
csChFnd80/01212114072D

 31 32  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  0  0  0  0
 23 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (906)
3653

>  <Formula> (906)
C20H22N4O6S

>  <MolWeight> (906)
446.47688

>  <Cat> (906)
S5092

>  <Name> (906)
Febantel

>  <Synonyms> (906)
Rintal, Combotel, Oratel, Bay Vh 5757, Negabot Plus

>  <Target> (906)
Anti-infection

>  <Form> (906)
free base

>  <CAS> (906)
58306-30-2

>  <URL> (906)
http://selleckchem.com/products/febantel.html

$$$$
S5093 Rafoxanide.cdx
csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (907)
3654

>  <Formula> (907)
C19H11Cl2I2NO3

>  <MolWeight> (907)
626.01048

>  <Cat> (907)
S5093

>  <Name> (907)
Rafoxanide

>  <Synonyms> (907)
Disalan, Ranide, Flukanide, Bovanide

>  <Target> (907)
Anti-infection

>  <Form> (907)
free base

>  <CAS> (907)
22662-39-1

>  <URL> (907)
http://selleckchem.com/products/rafoxanide.html

$$$$
S5214 Imidocarb dipropionate.cdx
csChFnd80/01212114072D

 36 37  0  0  0  0  0  0  0  0999 V2000
    7.0655    4.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    7.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4864    3.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8558    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5558    4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6191    5.2935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4282    5.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6960    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4835    2.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2711    0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
  7 11  1  0  0  0  0
  4  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (908)
3656

>  <Formula> (908)
C25H32N6O5

>  <MolWeight> (908)
496.55878

>  <Cat> (908)
S5214

>  <Name> (908)
Imidocarb dipropionate

>  <Synonyms> (908)
N/A

>  <Target> (908)
Anti-infection

>  <Form> (908)
dipropionate

>  <CAS> (908)
55750-06-6

>  <URL> (908)
http://selleckchem.com/products/Imidocarb-dipropionate.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/01212114072D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (909)
3659

>  <Formula> (909)
C19H14ClNO4

>  <MolWeight> (909)
355.77176

>  <Cat> (909)
S5249

>  <Name> (909)
Coptisine chloride

>  <Synonyms> (909)
Q-100696, NSC-119754

>  <Target> (909)
Others

>  <Form> (909)
chloride 

>  <CAS> (909)
6020-18-4

>  <URL> (909)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
S4862 Squalene.cdx
csChFnd80/01212114072D

 30 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (910)
3669

>  <Formula> (910)
C30H50

>  <MolWeight> (910)
410.718

>  <Cat> (910)
S4862

>  <Name> (910)
Squalene

>  <Synonyms> (910)
Spinacene, Supraene, trans-Squalene

>  <Target> (910)
Others

>  <Form> (910)
free base

>  <CAS> (910)
 111-02-4

>  <URL> (910)
http://selleckchem.com/products/squalene.html

$$$$
S4941 Farnesol.cdx
csChFnd80/01212114072D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (911)
3670

>  <Formula> (911)
C15H26O

>  <MolWeight> (911)
222.36634

>  <Cat> (911)
S4941

>  <Name> (911)
Farnesol

>  <Synonyms> (911)
N/A

>  <Target> (911)
Others

>  <Form> (911)
free base

>  <CAS> (911)
4602-84-0

>  <URL> (911)
http://selleckchem.com/products/farnesol.html

$$$$
S4970 Nerol.cdx
csChFnd80/01212114072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (912)
3674

>  <Formula> (912)
C10H18O

>  <MolWeight> (912)
154.24932

>  <Cat> (912)
S4970

>  <Name> (912)
Nerol

>  <Synonyms> (912)
Cis-Geraniol, Neryl alcohol

>  <Target> (912)
Others

>  <Form> (912)
free base

>  <CAS> (912)
106-25-2

>  <URL> (912)
http://selleckchem.com/products/nerol.html

$$$$
S5040 Tiamulin.cdx
csChFnd80/01212114072D

 35 37  0  0  0  0  0  0  0  0999 V2000
   11.0182    1.8981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6565    3.3202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5514    1.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6746    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0931    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0182    4.6470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0227    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2489    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2802    1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6354    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9378    4.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7573    5.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0080    4.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526    3.3648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2334    0.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6522    6.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131    4.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488    4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488    5.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558    6.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.3960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    6.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    5.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8097    4.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 35  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
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 10 13  1  0  0  0  0
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 16 18  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (913)
3694

>  <Formula> (913)
C28H47NO4S

>  <MolWeight> (913)
493.74208

>  <Cat> (913)
S5040

>  <Name> (913)
Tiamulin

>  <Synonyms> (913)
N/A

>  <Target> (913)
Others

>  <Form> (913)
free base

>  <CAS> (913)
55297-95-5

>  <URL> (913)
http://selleckchem.com/products/tiamulin.html

$$$$
S5081 Ceforanide.cdx
csChFnd80/01212114072D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.7712    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0020    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712    4.2045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9954    4.9074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1994    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0020    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    1.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    5.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4118    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6264    2.8099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    5.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6666    3.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8378    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4019    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2836    0.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3685    6.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432    7.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    3.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3666    4.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3954    8.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0328    4.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7290    6.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104    5.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 36  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  2  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (914)
3702

>  <Formula> (914)
C20H21N7O6S2

>  <MolWeight> (914)
519.55404

>  <Cat> (914)
S5081

>  <Name> (914)
Ceforanide

>  <Synonyms> (914)
N/A

>  <Target> (914)
Anti-infection

>  <Form> (914)
free base

>  <CAS> (914)
60925-61-3

>  <URL> (914)
http://selleckchem.com/products/ceforanide.html

$$$$
S5245 Raltegravir potassium.cdx
csChFnd80/01212114072D

 33 34  0  0  0  0  0  0  0  0999 V2000
   10.8839    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    1.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    3.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    3.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    1.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    2.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    4.2014    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3068    2.1011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    5.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0963    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202    1.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1566    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3691    4.1940    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9412    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1574    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7323    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1572    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4586    4.3084    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
 13  1  1  0  0  0  0
  6  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  4  2  0  0  0  0
 11  3  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
 21  5  1  0  0  0  0
 18  6  2  0  0  0  0
  7 10  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 12  8  1  0  0  0  0
 15  9  1  0  0  0  0
 10 14  1  0  0  0  0
 19 10  2  0  0  0  0
 14 11  1  0  0  0  0
 30 11  1  0  0  0  0
 31 11  1  0  0  0  0
 15 12  2  0  0  0  0
 17 13  1  0  0  0  0
 20 13  2  0  0  0  0
 32 15  1  0  0  0  0
 22 17  1  0  0  0  0
 24 22  1  0  0  0  0
 23 26  1  0  0  0  0
 25 23  1  0  0  0  0
 23 27  2  0  0  0  0
 28 24  1  0  0  0  0
 29 24  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (915)
3708

>  <Formula> (915)
C20H20FKN6O5

>  <MolWeight> (915)
482.5067032

>  <Cat> (915)
S5245

>  <Name> (915)
Raltegravir potassium

>  <Synonyms> (915)
N/A

>  <Target> (915)
Integrase,HIV Protease

>  <Form> (915)
potassium salt

>  <CAS> (915)
871038-72-1

>  <URL> (915)
http://selleckchem.com/products/raltegravir-potassium.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (916)
3710

>  <Formula> (916)
C12H10ClN3O

>  <MolWeight> (916)
247.6803

>  <Cat> (916)
S5306

>  <Name> (916)
 Forchlorfenuron

>  <Synonyms> (916)
N/A

>  <Target> (916)
Others

>  <Form> (916)
free base

>  <CAS> (916)
68157-60-8

>  <URL> (916)
http://selleckchem.com/products/forchlorfenuron.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5635    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    4.1921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6268    4.4833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9350    5.7621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4579    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2806    4.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    2.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (917)
3711

>  <Formula> (917)
C10H13FN2O5

>  <MolWeight> (917)
260.2190232

>  <Cat> (917)
S5307

>  <Name> (917)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Synonyms> (917)
2'-deoxy-2'-fluoro-2'-C-methyluridine

>  <Target> (917)
HCV Protease

>  <Form> (917)
free base

>  <CAS> (917)
863329-66-2

>  <URL> (917)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5403 Ombitasvir(ABT-267).cdx
csChFnd80/01212114072D

 65 70  0  0  0  0  0  0  0  0999 V2000
    4.8501    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    3.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.5058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    7.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    8.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    8.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5044    9.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   10.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (918)
3712

>  <Formula> (918)
C50H67N7O8

>  <MolWeight> (918)
894.10908

>  <Cat> (918)
S5403

>  <Name> (918)
Ombitasvir(ABT-267)

>  <Synonyms> (918)
N/A

>  <Target> (918)
HCV Protease

>  <Form> (918)
free base

>  <CAS> (918)
1258226-87-7

>  <URL> (918)
http://selleckchem.com/products/ombitasvir-abt-267.html

$$$$
S5404 Paritaprevir(ABT-450).cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (919)
3713

>  <Formula> (919)
C40H43N7O7S

>  <MolWeight> (919)
765.87712

>  <Cat> (919)
S5404

>  <Name> (919)
Paritaprevir(ABT-450)

>  <Synonyms> (919)
N/A

>  <Target> (919)
HCV Protease

>  <Form> (919)
free base

>  <CAS> (919)
1216941-48-8

>  <URL> (919)
http://selleckchem.com/products/paritaprevir-abt-450.html

$$$$
S5035 6-AMinopenicillanic acid.cdx
csChFnd80/01212114072D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (920)
3717

>  <Formula> (920)
C8H12N2O3S

>  <MolWeight> (920)
216.25748

>  <Cat> (920)
S5035

>  <Name> (920)
 6-AMinopenicillanic acid

>  <Synonyms> (920)
N/A

>  <Target> (920)
Anti-infection

>  <Form> (920)
free base

>  <CAS> (920)
551-16-6

>  <URL> (920)
http://selleckchem.com/products/6-aminopenicillanic-acid.html

$$$$
S5037 Phenazine methosulfate.cdx
csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    9.6093    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0341    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6093    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2466    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9101    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (921)
3718

>  <Formula> (921)
C14H14N2O4S

>  <MolWeight> (921)
306.33696

>  <Cat> (921)
S5037

>  <Name> (921)
Phenazine methosulfate

>  <Synonyms> (921)
N-Methylphenazonium methosulfate, 5-Methylphenazinium methyl sulfate

>  <Target> (921)
Others

>  <Form> (921)
methosulfate

>  <CAS> (921)
299-11-6

>  <URL> (921)
http://selleckchem.com/products/phenazine-methosulfate.html

$$$$
S5048 Fosfomycin Disodium.cdx
csChFnd80/01212114072D

 10  8  0  0  0  0  0  0  0  0999 V2000
    3.8045    1.8981    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    1.2191    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9938    3.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    2.8034    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7948    0.9394    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2083    1.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    2.8314    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1954    0.9099    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (922)
3719

>  <Formula> (922)
C3H5Na2O4P

>  <MolWeight> (922)
182.022701

>  <Cat> (922)
S5048

>  <Name> (922)
Fosfomycin Disodium

>  <Synonyms> (922)
Phosphonemycin Disodium

>  <Target> (922)
Anti-infection

>  <CAS> (922)
26016-99-9

>  <URL> (922)
http://selleckchem.com/products/fosfomycin-disodium.html

$$$$
S5051 Pipemidic acid.cdx
csChFnd80/01212114072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (923)
3720

>  <Formula> (923)
C14H17N5O3

>  <MolWeight> (923)
303.31648

>  <Cat> (923)
S5051

>  <Name> (923)
Pipemidic acid

>  <Synonyms> (923)
Acido pipemidico 

>  <Target> (923)
Anti-infection

>  <Form> (923)
free base

>  <CAS> (923)
51940-44-4

>  <URL> (923)
http://selleckchem.com/products/pipemidic-acid.html

$$$$
S5053 Imazalil.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8476    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0587    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    0.7036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0507    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    4.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    4.9179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1267    6.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223    6.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2883    5.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
M  END
>  <Mol_ID> (924)
3721

>  <Formula> (924)
C14H14Cl2N2O

>  <MolWeight> (924)
297.17976

>  <Cat> (924)
S5053

>  <Name> (924)
Imazalil

>  <Synonyms> (924)
Enilconazole, chloramizole

>  <Target> (924)
Others

>  <Form> (924)
free base

>  <CAS> (924)
35554-44-0

>  <URL> (924)
http://selleckchem.com/products/imazalil.html

$$$$
S4880 Cefathiamidine.cdx
csChFnd80/01212114072D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.3323    2.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3323    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4622    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    2.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414    4.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4729    4.9792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182    2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    1.7836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    5.2659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7224    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9306    2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2417    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6666    0.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1369    2.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    5.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    3.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3524    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    5.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5633    2.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3524    0.6729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    6.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.1587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    7.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    8.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   10.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870    8.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9504    5.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (925)
3723

>  <Formula> (925)
C19H28N4O6S2

>  <MolWeight> (925)
472.57882

>  <Cat> (925)
S4880

>  <Name> (925)
Cefathiamidine

>  <Synonyms> (925)
N/A

>  <Target> (925)
Anti-infection

>  <Form> (925)
free base

>  <CAS> (925)
33075-00-2

>  <URL> (925)
http://selleckchem.com/products/cefathiamidine.html

$$$$
S4890 Bifendate.cdx
csChFnd80/01212114072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8550    7.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    7.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255    7.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    7.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    4.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    9.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013    9.6293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909    7.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810    5.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4088    2.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    3.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    4.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482   11.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    0.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529   12.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    7.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  4 10  1  0  0  0  0
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 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (926)
3725

>  <Formula> (926)
C20H18O10

>  <MolWeight> (926)
418.35092

>  <Cat> (926)
S4890

>  <Name> (926)
Bifendate

>  <Synonyms> (926)
N/A

>  <Target> (926)
Reverse Transcriptase

>  <Form> (926)
free base

>  <CAS> (926)
73536-69-3

>  <URL> (926)
http://selleckchem.com/products/bifendate.html

$$$$
S4999 Avermectin B1.cdx
csChFnd80/01212114072D

 65 71  0  0  0  0  0  0  0  0999 V2000
   18.7965    9.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (927)
3726

>  <Formula> (927)
C48H72O14

>  <MolWeight> (927)
873.07688

>  <Cat> (927)
S4999

>  <Name> (927)
Avermectin B1

>  <Synonyms> (927)
abamectin

>  <Target> (927)
Anti-infection

>  <CAS> (927)
71751-41-2

>  <URL> (927)
http://selleckchem.com/products/avermectin.html

$$$$
S5227 Erythromycin thiocyanate.cdx
csChFnd80/01212114072D

 56 57  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (928)
3731

>  <Formula> (928)
C38H68N2O13S

>  <MolWeight> (928)
793.01712

>  <Cat> (928)
S5227

>  <Name> (928)
Erythromycin thiocyanate

>  <Synonyms> (928)
N/A

>  <Target> (928)
Anti-infection

>  <Form> (928)
thiocyanate 

>  <CAS> (928)
7704-67-8

>  <URL> (928)
http://selleckchem.com/products/erythromycin-thiocyanate.html

$$$$
S5284 Adenosine 5'-monophosphate monohydrate.cdx
csChFnd80/01212114072D

 24 25  0  0  0  0  0  0  0  0999 V2000
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   10.1143    5.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2045    2.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    7.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9178    9.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4674    0.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    1.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273    1.1273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
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M  END
>  <Mol_ID> (929)
3741

>  <Formula> (929)
C10H16N5O8P

>  <MolWeight> (929)
365.236501

>  <Cat> (929)
S5284

>  <Name> (929)
Adenosine 5'-monophosphate monohydrate

>  <Synonyms> (929)
5'-Adenylic acid, 5'-AMP

>  <Target> (929)
AMPK

>  <Form> (929)
hydrate 

>  <CAS> (929)
18422-05-4

>  <URL> (929)
http://selleckchem.com/products/adenosine-5-monophosphate-monohydrate.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/01212114072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    6.0545    4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8230    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    2.8035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  7  2  0  0  0  0
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  2  9  2  0  0  0  0
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M  END
>  <Mol_ID> (930)
3744

>  <Formula> (930)
C8H10NO6P

>  <MolWeight> (930)
247.141861

>  <Cat> (930)
S5311

>  <Name> (930)
Pyridoxal phosphate

>  <Synonyms> (930)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (930)
Vitamin

>  <Form> (930)
free base

>  <CAS> (930)
54-47-7

>  <URL> (930)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5402 Dasabuvir(ABT-333).cdx
csChFnd80/01212114072D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
 29 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  8  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 27 25  2  0  0  0  0
 25 24  1  0  0  0  0
 24 15  2  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
  2 30  2  0  0  0  0
  2 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
>  <Mol_ID> (931)
3747

>  <Formula> (931)
C26H27N3O5S

>  <MolWeight> (931)
493.57468

>  <Cat> (931)
S5402

>  <Synonyms> (931)
N/A

>  <Target> (931)
HCV Protease

>  <Form> (931)
free base

>  <CAS> (931)
1132935-63-7

>  <URL> (931)
http://selleckchem.com/products/dasabuvir-abt-333.html

$$$$
S5332 Cefquinome sulfate.cdx
csChFnd80/01212114072D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.6681    9.3472    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.8813   10.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0819    9.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0819    7.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061    7.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9061    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7385    5.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    5.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    7.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6681    7.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4657   10.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    9.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2300    9.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2300    7.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242    7.2230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230    7.9246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4207    7.9246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4281    9.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   10.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4085    2.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    3.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7836    4.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    1.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8993    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4993    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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 11 14  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 37  1  1  0  0  0
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 18 27  1  6  0  0  0
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 21 22  2  0  0  0  0
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 31 35  1  0  0  0  0
 32 33  2  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (932)
3751

>  <Formula> (932)
C23H26N6O9S3

>  <MolWeight> (932)
626.68234

>  <Cat> (932)
S5332

>  <Name> (932)
Cefquinome sulfate

>  <Synonyms> (932)
N/A

>  <Target> (932)
Anti-infection

>  <CAS> (932)
118443-89-3

>  <URL> (932)
http://selleckchem.com/products/cefquinome-sulfate.html

$$$$
S5483 Trimethobenzamide Hydrochloride.cdx
csChFnd80/01212114072D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.8383    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0478    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2612    4.2146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    6.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    4.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6842    2.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9026    4.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8893    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1064    2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3312    2.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5541    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747    2.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9747    4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1849    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769    0.3707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (933)
3753

>  <Formula> (933)
C21H29ClN2O5

>  <MolWeight> (933)
424.91836

>  <Cat> (933)
S5483

>  <Name> (933)
Tribenzagan Hydrochloride

>  <Synonyms> (933)
Tribenzagan Hydrochloride

>  <Target> (933)
Others

>  <Form> (933)
hydrochloride 

>  <CAS> (933)
554-92-7

>  <URL> (933)
http://selleckchem.com/products/trimethobenzamide-hydrochloride.html

$$$$
S5484 Rimantadine Hydrochloride.cdx
csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2939    0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020    4.4776    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5166    5.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    5.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557    2.6664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
>  <Mol_ID> (934)
3754

>  <Formula> (934)
C12H22ClN

>  <MolWeight> (934)
215.76278

>  <Cat> (934)
S5484

>  <Name> (934)
Rimantadine Hydrochloride

>  <Synonyms> (934)
N/A

>  <Target> (934)
DNA/RNA Synthesis

>  <Form> (934)
hydrochloride 

>  <CAS> (934)
1501-84-4

>  <URL> (934)
http://selleckchem.com/products/rimantadine-hydrochloride.html

$$$$
S5215 Abacavir.cdx
csChFnd80/01212114072D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.8365    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    6.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    8.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696    8.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612    5.9723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    5.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    9.9144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    7.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    7.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5889    4.6392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4106    6.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   10.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    3.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9185    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981    5.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523   11.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5798    2.3738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9130    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (935)
3755

>  <Formula> (935)
C14H18N6O

>  <MolWeight> (935)
286.33232

>  <Cat> (935)
S5215

>  <Name> (935)
Abacavir

>  <Synonyms> (935)
N/A

>  <Target> (935)
Reverse Transcriptase

>  <Form> (935)
free base

>  <CAS> (935)
136470-78-5

>  <URL> (935)
http://selleckchem.com/products/abacavir.html

$$$$
S5268 Solithromycin.cdx
csChFnd80/01212114072D

 60 64  0  0  0  0  0  0  0  0999 V2000
   18.2756    4.1164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0689    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2756    5.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0689    2.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0689    6.1744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8627    1.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0689    7.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6563    2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8627    8.2326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6563    3.4064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6563    7.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6563    6.1744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8627    4.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8627    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4497    4.1164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4497    5.5357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0947    2.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4497    6.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4497    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8627    9.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8121    7.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5593    6.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9789    5.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3984    5.1098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6759    5.8196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4693    3.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8823    5.1098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7468    7.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6759    2.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8823    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0887    5.7485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6759    1.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2953    5.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0887    7.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4821    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6626    2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6626    1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7077    9.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1586    5.9616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3070    4.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1586    3.6905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8873    4.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1586    7.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9522    8.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7454    7.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    8.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3326    7.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1880    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360    7.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685    6.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7141    7.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    9.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    9.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    9.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    7.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4893    7.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0689    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4886    1.8498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11 19  2  0  0  0  0
  4  6  1  0  0  0  0
  9 20  1  6  0  0  0
  5  7  1  0  0  0  0
  5 21  1  1  0  0  0
  6  8  1  0  0  0  0
  5 22  1  6  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
  2 13  2  0  0  0  0
  6 14  2  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  1  0  0  0
 29 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 29 30  1  0  0  0  0
  3 23  1  6  0  0  0
  1 35  1  1  0  0  0
  1  2  1  0  0  0  0
 15 16  1  0  0  0  0
  1  3  1  0  0  0  0
 15 17  1  6  0  0  0
 10 36  1  6  0  0  0
  2  4  1  0  0  0  0
 36 37  1  0  0  0  0
 12 18  1  1  0  0  0
  3  5  1  0  0  0  0
 21 38  1  0  0  0  0
 16 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 39 43  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 47 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 52 57  1  0  0  0  0
 56 58  1  0  0  0  0
  4 59  1  6  0  0  0
  4 60  1  1  0  0  0
M  END
>  <Mol_ID> (936)
3761

>  <Formula> (936)
C43H65FN6O10

>  <MolWeight> (936)
845.0088032

>  <Cat> (936)
S5268

>  <Name> (936)
Solithromycin

>  <Synonyms> (936)
CEM-101, OP-1068

>  <Target> (936)
Anti-infection

>  <Form> (936)
free base

>  <CAS> (936)
760981-83-7

>  <URL> (936)
http://selleckchem.com/products/solithromycin.html

$$$$
S5246 Entecavir.cdx
csChFnd80/01212114072D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.9772    5.3491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    4.0227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7872    6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    5.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9515    7.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017    7.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7751    2.2053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8880    4.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508    1.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1966    7.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0336    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
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  7 12  1  0  0  0  0
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 18 20  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
>  <Mol_ID> (937)
3772

>  <Formula> (937)
C12H15N5O3

>  <MolWeight> (937)
277.2792

>  <Cat> (937)
S5246

>  <Name> (937)
Entecavir

>  <Synonyms> (937)
N/A

>  <Target> (937)
Reverse Transcriptase

>  <Form> (937)
free base

>  <CAS> (937)
142217-69-4

>  <URL> (937)
http://selleckchem.com/products/entecavir.html

$$$$
S5250 Darunavir.cdx
csChFnd80/01212114072D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8415    5.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.3780    1.2620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1166    1.7358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
 10  1  1  0  0  0  0
 14  1  2  0  0  0  0
 15  1  2  0  0  0  0
  5  2  1  0  0  0  0
 16  2  1  0  0  0  0
  3  8  1  0  0  0  0
 13  3  1  0  0  0  0
 19  3  2  0  0  0  0
  4  7  1  0  0  0  0
  6  4  1  0  0  0  0
 26  4  1  0  0  0  0
  4 39  1  1  0  0  0
 11  5  1  0  0  0  0
 18  6  1  0  0  0  0
  6 40  1  1  0  0  0
  6  9  1  0  0  0  0
  7 13  1  6  0  0  0
 17  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  2  0  0  0  0
 12 11  1  0  0  0  0
 11 24  1  6  0  0  0
 12 20  1  6  0  0  0
 31 16  1  0  0  0  0
 18 30  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  2  0  0  0  0
 29 22  1  0  0  0  0
 23 29  2  0  0  0  0
 25 23  1  0  0  0  0
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 30 26  1  0  0  0  0
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 37 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 37  2  0  0  0  0
M  END
>  <Mol_ID> (938)
3773

>  <Formula> (938)
C27H37N3O7S

>  <MolWeight> (938)
547.66358

>  <Cat> (938)
S5250

>  <Name> (938)
Darunavir

>  <Synonyms> (938)
TMC114

>  <Target> (938)
HIV Protease

>  <Form> (938)
free base

>  <CAS> (938)
206361-99-1

>  <URL> (938)
http://selleckchem.com/products/darunavir.html

$$$$
S5271 Suloctidil.cdx
csChFnd80/01212114072D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.0640    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    2.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6544    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2782    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026    2.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (939)
3775

>  <Formula> (939)
C20H35NOS

>  <MolWeight> (939)
337.563

>  <Cat> (939)
S5271

>  <Name> (939)
Suloctidil

>  <Synonyms> (939)
N/A

>  <Target> (939)
Others

>  <Form> (939)
free base

>  <CAS> (939)
54767-75-8

>  <URL> (939)
http://selleckchem.com/products/suloctidil.html

$$$$
S5289 Ceftezole.cdx
csChFnd80/01212114072D

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.2910    2.9274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910    4.3339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5493    2.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9046    4.3473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5493    5.0607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7674    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    4.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2910    5.6663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
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 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (940)
3779

>  <Formula> (940)
C13H12N8O4S3

>  <MolWeight> (940)
440.48058

>  <Cat> (940)
S5289

>  <Name> (940)
Ceftezole

>  <Synonyms> (940)
Celoslin, Falomesin

>  <Target> (940)
Anti-infection

>  <Form> (940)
free base

>  <CAS> (940)
26973-24-0

>  <URL> (940)
http://selleckchem.com/products/ceftezole.html

$$$$
S5291 Sulfisomidin.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8305    5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    4.8997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    6.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0300    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    4.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9185    6.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4034    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4159    0.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (941)
3780

>  <Formula> (941)
C12H14N4O2S

>  <MolWeight> (941)
278.33016

>  <Cat> (941)
S5291

>  <Name> (941)
sulfaisodimidine

>  <Synonyms> (941)
sulfamethin, sulfaisodimidine

>  <Target> (941)
Anti-infection

>  <Form> (941)
free base

>  <CAS> (941)
515-64-0

>  <URL> (941)
http://selleckchem.com/products/sulfaisodimidine.html

$$$$
S5292 Diazolidinyl urea.cdx
csChFnd80/01212114072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0674    3.0818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3419    3.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2867    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    5.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    1.4101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913    0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    2.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505    5.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    1.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0458    5.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5688    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (942)
3781

>  <Formula> (942)
C8H14N4O7

>  <MolWeight> (942)
278.21936

>  <Cat> (942)
S5292

>  <Name> (942)
Diazolidinyl urea

>  <Synonyms> (942)
Germall II

>  <Target> (942)
Anti-infection

>  <Form> (942)
free base

>  <CAS> (942)
78491-02-8

>  <URL> (942)
http://selleckchem.com/products/diazolidinyl-urea.html

$$$$
S5294 Cephalotin acid.cdx
csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3644    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3644    4.2017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5798    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9591    4.2003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5739    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8020    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5798    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9797    1.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692    5.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7791    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0145    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7922    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6165    4.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2307    2.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6266    5.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    3.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    5.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6546    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4413    0.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    4.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    6.3137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    5.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (943)
3783

>  <Formula> (943)
C16H16N2O6S2

>  <MolWeight> (943)
396.43804

>  <Cat> (943)
S5294

>  <Name> (943)
Cephalotin acid

>  <Synonyms> (943)
N/A

>  <Target> (943)
Anti-infection

>  <Form> (943)
free base

>  <CAS> (943)
153-61-7

>  <URL> (943)
http://selleckchem.com/products/cephalotin-acid.html

$$$$
S5295 Lincomycin Hydrochloride Monohydrate.cdx
csChFnd80/01212114072D

 29 28  0  0  0  0  0  0  0  0999 V2000
    8.8806    4.2899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6526    4.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0885    4.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    2.9067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4498    4.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    6.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2962    4.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0732    2.2001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6426    2.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2823    4.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8906    7.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    7.0765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    2.8867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5290    4.9465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431    0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595    4.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2923    6.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4990    2.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5139    6.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9341    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416    4.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.6663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8694    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5142    2.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5871    4.7065    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
 16 10  1  6  0  0  0
 10 17  2  0  0  0  0
 13 18  1  6  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  1  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (944)
3784

>  <Formula> (944)
C18H37ClN2O7S

>  <MolWeight> (944)
461.01358

>  <Cat> (944)
S5295

>  <Name> (944)
Lincomycin Hydrochloride Monohydrate

>  <Synonyms> (944)
N/A

>  <Target> (944)
Anti-infection

>  <Form> (944)
hydrochloride, hydrate

>  <CAS> (944)
7179-49-9

>  <URL> (944)
http://selleckchem.com/products/lincomycin-hydrochloride-monohydrate.html

$$$$
S5296 Cephradine monohydrate.cdx
csChFnd80/01212114072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    8.7829    2.9324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7860    4.3321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3837    2.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3863    4.3358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0017    5.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    1.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9879    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4010    5.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2120    4.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4181    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0480    4.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    5.9708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6800    3.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    5.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4298    7.3226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393    4.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    6.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    3.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686    6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    5.6860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2953    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
  3  5  1  0  0  0  0
  8 11  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  6  0  0  0
M  END
>  <Mol_ID> (945)
3785

>  <Formula> (945)
C16H21N3O5S

>  <MolWeight> (945)
367.42004

>  <Cat> (945)
S5296

>  <Name> (945)
Cephradine monohydrate

>  <Synonyms> (945)
N/A

>  <Target> (945)
Anti-infection

>  <Form> (945)
hydrate 

>  <CAS> (945)
75975-70-1

>  <URL> (945)
http://selleckchem.com/products/cephradine-monohydrate.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (946)
3786

>  <Formula> (946)
C10H15N5O5

>  <MolWeight> (946)
285.2566

>  <Cat> (946)
S5297

>  <Name> (946)
Vidarabine monohydrate

>  <Synonyms> (946)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (946)
DNA/RNA Synthesis

>  <Form> (946)
hydrate 

>  <CAS> (946)
24356-66-9

>  <URL> (946)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/01212114072D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    4.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (947)
3787

>  <Formula> (947)
C16H25N3O8S

>  <MolWeight> (947)
419.45

>  <Cat> (947)
S5298

>  <Name> (947)
Amoxicillin trihydrate

>  <Synonyms> (947)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate 

>  <Target> (947)
Anti-infection

>  <Form> (947)
trihydrate

>  <CAS> (947)
61336-70-7

>  <URL> (947)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5299 Tosufloxacin p-Toluenesulfonate Hydrate.cdx
csChFnd80/01212114072D

 41 43  0  0  0  0  0  0  0  0999 V2000
    7.2454   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    8.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   10.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    7.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206   11.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    9.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    8.2181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    6.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   12.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079   12.4181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   10.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    8.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    5.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951   11.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827   13.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    9.1472    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0924    7.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    4.0183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8316    2.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5292    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    1.3998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9169    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
 18 23  2  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 31 36  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (948)
3788

>  <Formula> (948)
C26H25F3N4O7S

>  <MolWeight> (948)
594.5595096

>  <Cat> (948)
S5299

>  <Name> (948)
Tosufloxacin p-Toluenesulfonate Hydrate

>  <Synonyms> (948)
Tosufloxacin Tosylate Hydrate, T-3262 Tosylate Hydrate

>  <Target> (948)
Anti-infection

>  <Form> (948)
4-methylbenzenesulfonate, hy

>  <CAS> (948)
1400591-39-0

>  <URL> (948)
http://selleckchem.com/products/tosufloxacin-p-toluenesulfonate-hydrate.html

$$$$
S5331 Ceftezole sodium.cdx
csChFnd80/01212114072D

 30 32  0  0  0  0  0  0  0  0999 V2000
   11.9891    0.0270    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.3455    2.7981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    2.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7551    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5352    4.9111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3303    4.1980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9303    4.1829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9456    2.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7376    0.0053    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.9542    2.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1758    2.8331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6895    2.6769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3883    2.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    0.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8638    0.4185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5971    1.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9404    5.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    3.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078    5.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    5.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    6.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    4.3088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7222    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    1.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    5.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
 14 16  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 23 24  1  0  0  0  0
 20 21  1  0  0  0  0
  8 20  1  1  0  0  0
  9 29  2  0  0  0  0
  7 30  1  6  0  0  0
M  END
>  <Mol_ID> (949)
3789

>  <Formula> (949)
C13H11N8NaO4S3

>  <MolWeight> (949)
462.46241

>  <Cat> (949)
S5331

>  <Name> (949)
Ceftezole sodium

>  <Synonyms> (949)
Celoslin sodium, Falomesin sodium

>  <Target> (949)
Anti-infection

>  <Form> (949)
sodium salt 

>  <CAS> (949)
41136-22-5 

>  <URL> (949)
http://selleckchem.com/products/ceftezole-sodium.html

$$$$
S5333 Sulbenicillin Sodium.cdx
csChFnd80/01212114072D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.5848    2.9222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5848    4.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9219    2.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1651    2.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    4.3033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9072    4.7359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7289    3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    1.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927    5.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4940    0.0488    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.8424    0.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8216    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249    5.9563    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4180    3.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2173    7.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627    5.5517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5428    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    5.1667    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1382    6.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    4.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9353    8.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    9.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   10.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0934    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.2478    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.3642    5.7002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (950)
3790

>  <Formula> (950)
C16H16N2Na2O7S2

>  <MolWeight> (950)
458.41698

>  <Cat> (950)
S5333

>  <Name> (950)
Sulbenicillin Sodium

>  <Synonyms> (950)
Sulfocillin, Sulfobenzylpenicillin

>  <Target> (950)
Anti-infection

>  <Form> (950)
sodium salt

>  <CAS> (950)
28002-18-8 

>  <URL> (950)
http://selleckchem.com/products/sulbenicillin-sodium.html

$$$$
S5343 Vanillic acid.cdx
csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4183    2.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140    0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8368    4.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (951)
3797

>  <Formula> (951)
C8H8O4

>  <MolWeight> (951)
168.14672

>  <Cat> (951)
S5343

>  <Name> (951)
Vanillic acid

>  <Synonyms> (951)
4-hydroxy-3-methoxybenzoic acid

>  <Target> (951)
Others

>  <Form> (951)
free base

>  <CAS> (951)
121-34-6

>  <URL> (951)
http://selleckchem.com/products/vanillic-acid.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/01212114072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (952)
3799

>  <Formula> (952)
C15H26O

>  <MolWeight> (952)
222.36634

>  <Cat> (952)
S5345

>  <Name> (952)
Nerolidol

>  <Synonyms> (952)
Peruviol

>  <Target> (952)
Others

>  <Form> (952)
free base

>  <CAS> (952)
7212-44-4

>  <URL> (952)
http://selleckchem.com/products/nerolidol.html

$$$$
S5420 Clindamycin alcoholate.cdx
csChFnd80/01212114072D

 30 29  0  0  0  0  0  0  0  0999 V2000
    8.9564    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9503    5.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1738    7.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3791    5.0258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3794    6.4225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7451    7.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3155    7.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5336    6.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1617    4.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8331    6.9856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    6.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8799    5.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155    8.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    5.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    8.5279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1589    2.9221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5551    4.7546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5880    4.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1742    8.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6026    7.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    8.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338    9.2296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9565    9.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758    3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4694    1.7434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9564    7.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 18  1  1  0  0  0
  9  4  1  0  0  0  0
  5 20  1  6  0  0  0
  6  8  1  6  0  0  0
 15  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  6  0  0  0
 13  7  2  0  0  0  0
  9 16  1  1  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 21 10  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 15 22  1  1  0  0  0
 25 15  1  0  0  0  0
 24 16  1  0  0  0  0
 17 23  1  1  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
  1 29  1  1  0  0  0
M  END
>  <Mol_ID> (953)
3803

>  <Formula> (953)
C18H36Cl2N2O6S

>  <MolWeight> (953)
479.45924

>  <Cat> (953)
S5420

>  <Name> (953)
Clindamycin alcoholate

>  <Synonyms> (953)
N/A

>  <Target> (953)
Anti-infection

>  <Form> (953)
hydrochloride, monohydrate

>  <CAS> (953)
58207-19-5

>  <URL> (953)
http://selleckchem.com/products/clindamycin-alcoholate.html

$$$$
S5421 Fluoroquinolonic Acid.cdx
csChFnd80/01212114072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8876    2.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6736    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5893    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    3.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    5.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876    6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    4.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5753    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5612    4.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    6.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (954)
3804

>  <Formula> (954)
C13H9ClFNO3

>  <MolWeight> (954)
281.6668632

>  <Cat> (954)
S5421

>  <Name> (954)
Fluoroquinolonic Acid

>  <Synonyms> (954)
Ciprofloxacin Impurity A, Q-Acid 

>  <Target> (954)
Anti-infection

>  <Form> (954)
free base

>  <CAS> (954)
86393-33-1

>  <URL> (954)
http://selleckchem.com/products/fluoroquinolonic-acid.html

$$$$
S5492 Econazole.cdx
csChFnd80/01212114072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (955)
3812

>  <Formula> (955)
C18H15Cl3N2O

>  <MolWeight> (955)
381.6835

>  <Cat> (955)
S5492

>  <Name> (955)
Econazole

>  <Synonyms> (955)
N/A

>  <Target> (955)
Anti-infection

>  <Form> (955)
free base

>  <CAS> (955)
27220-47-9

>  <URL> (955)
http://selleckchem.com/products/econazole.html

$$$$
S5499 Amantadine.cdx
csChFnd80/01212114072D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.3187    3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525    4.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    0.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118    0.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (956)
3815

>  <Formula> (956)
C10H17N

>  <MolWeight> (956)
151.24868

>  <Cat> (956)
S5499

>  <Name> (956)
Amantadine

>  <Synonyms> (956)
1-Adamantanamine, 1-Adamantylamine, 1-Aminoadamantane

>  <Target> (956)
Anti-infection

>  <Form> (956)
free base

>  <CAS> (956)
768-94-5

>  <URL> (956)
http://selleckchem.com/products/amantadine.html

$$$$
S5515 Penicillin G Procaine.cdx
csChFnd80/01212114072D

 42 43  0  0  0  0  0  0  0  0999 V2000
   11.7008    8.9381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0292    8.4963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8599    9.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0450   10.7615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7105   10.3381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2974    8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4525    7.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5085    6.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    6.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   11.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9903   11.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634    9.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003   11.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6538   11.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   12.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349   12.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9068   10.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8937    8.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5011   11.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6330    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    2.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4047    1.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  1  0  0  0
  7 21  2  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  5 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 25 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (957)
3818

>  <Formula> (957)
C29H40N4O7S

>  <MolWeight> (957)
588.7155

>  <Cat> (957)
S5515

>  <Name> (957)
Penicillin G Procaine

>  <Synonyms> (957)
Procaine benzylpenicillin

>  <Target> (957)
Anti-infection

>  <Form> (957)
salt

>  <CAS> (957)
6130-64-9

>  <URL> (957)
http://selleckchem.com/products/penicillin-g-procaine.html

$$$$
S3772 5-Hydroxymethylfurfural.cdx
csChFnd80/01212114072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.3245    0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471    2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    1.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  0  0  0  0
M  END
>  <Mol_ID> (958)
3828

>  <Formula> (958)
C6H6O3

>  <MolWeight> (958)
126.11004

>  <Cat> (958)
S3772

>  <Name> (958)
5-Hydroxymethylfurfural

>  <Synonyms> (958)
N/A

>  <Target> (958)
Others

>  <Form> (958)
free base

>  <CAS> (958)
67-47-0

>  <URL> (958)
http://selleckchem.com/products/5-hydroxymethylfurfural.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/01212114072D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
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 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
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 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
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 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (959)
3833

>  <Formula> (959)
C16H16N3NaO7S2

>  <MolWeight> (959)
449.43391

>  <Cat> (959)
S4833

>  <Name> (959)
Cefoxitin sodium

>  <Synonyms> (959)
N/A

>  <Target> (959)
Anti-infection

>  <Form> (959)
sodium salt

>  <CAS> (959)
33564-30-6

>  <URL> (959)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S4845 Rabeprazole.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4344    3.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344    1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    3.6191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340    3.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    1.3239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    2.4337    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.6923    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2626    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1169    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769    1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9498    3.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781    3.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0685    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4734    4.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1698    6.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5687    6.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (960)
3834

>  <Formula> (960)
C18H21N3O3S

>  <MolWeight> (960)
359.44264

>  <Cat> (960)
S4845

>  <Name> (960)
Rabeprazole

>  <Synonyms> (960)
N/A

>  <Target> (960)
Proton Pump

>  <Form> (960)
free base

>  <CAS> (960)
117976-89-3

>  <URL> (960)
http://selleckchem.com/products/rabeprazole.html

$$$$
S4846 Meropenem Trihydrate.cdx
csChFnd80/01212114072D

 31 30  0  0  0  0  0  0  0  0999 V2000
   11.7775    2.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7757    4.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1096    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    2.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758    4.1475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1067    4.5859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9310    3.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3891    1.7584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9758    4.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5374    5.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3310    3.4564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8965    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752    2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    5.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4631    2.6311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7761    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5061    1.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6358    1.9962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8497    0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0351    2.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6949    3.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7745    0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0941    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9554    4.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    5.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546    5.5292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   15.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
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 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 20 22  1  1  0  0  0
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 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (961)
3835

>  <Formula> (961)
C17H31N3O8S

>  <MolWeight> (961)
437.50834

>  <Cat> (961)
S4846

>  <Name> (961)
Meropenem Trihydrate

>  <Synonyms> (961)
N/A

>  <Target> (961)
Anti-infection

>  <Form> (961)
trihydrate 

>  <CAS> (961)
119478-56-7

>  <URL> (961)
http://selleckchem.com/products/meropenem-trihydrate.html

$$$$
S4850 Flucloxacillin sodium.cdx
csChFnd80/01212114072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    8.8576    5.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8576    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    5.5683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4455    5.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4455    3.7026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1894    3.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0390    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5855    6.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    6.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4868    2.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3306    5.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592    3.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    7.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9459    7.2388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1549    3.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    4.3340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    2.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    3.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    4.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    6.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259    4.6613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4246    5.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0080    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    2.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    7.2872    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
  2 31  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (962)
3836

>  <Formula> (962)
C19H16ClFN3NaO5S

>  <MolWeight> (962)
475.8536132

>  <Cat> (962)
S4850

>  <Name> (962)
Flucloxacillin sodium

>  <Synonyms> (962)
floxacillin sodium

>  <Target> (962)
Anti-infection

>  <Form> (962)
sodium salt 

>  <CAS> (962)
1847-24-1

>  <URL> (962)
http://selleckchem.com/products/flucloxacillin-sodium.html

$$$$
S4853 Ecabet sodium.cdx
csChFnd80/01212114072D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4246    4.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6320    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    6.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.7894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6320    2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    7.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    6.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357    9.0901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    7.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8357   10.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    9.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4375    9.0901    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2697    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    2.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    9.1157    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  6  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (963)
3837

>  <Formula> (963)
C20H27NaO5S

>  <MolWeight> (963)
402.48015

>  <Cat> (963)
S4853

>  <Name> (963)
Ecabet sodium

>  <Synonyms> (963)
TA-2711, TA-2711E

>  <Target> (963)
Others

>  <Form> (963)
sodium salt 

>  <CAS> (963)
86408-72-2

>  <URL> (963)
http://selleckchem.com/products/ecabet-sodium.html

$$$$
S4865 Cefetamet pivoxil hydrochloride.cdx
csChFnd80/01212114072D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.2826    4.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    6.2123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4916    4.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8767    4.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    6.2123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4989    6.9145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8875    3.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    6.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7189    6.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9062    4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    2.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1286    2.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6864    8.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    6.2199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2423    9.9197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3286    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    5.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    4.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   10.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7658    2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    0.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   12.2857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206    7.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    7.6139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  2 35  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  5 36  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (964)
3838

>  <Formula> (964)
C20H26ClN5O7S2

>  <MolWeight> (964)
548.03274

>  <Cat> (964)
S4865

>  <Name> (964)
Cefetamet pivoxil hydrochloride

>  <Synonyms> (964)
N/A

>  <Target> (964)
Anti-infection

>  <Form> (964)
hydrochloride 

>  <CAS> (964)
111696-23-2

>  <URL> (964)
http://selleckchem.com/products/cefetamet-pivoxil-hydrochloride.html

$$$$
S4873 Dicyclanil.cdx
csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
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  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (965)
3839

>  <Formula> (965)
C8H10N6

>  <MolWeight> (965)
190.2052

>  <Cat> (965)
S4873

>  <Name> (965)
Dicyclanil

>  <Synonyms> (965)
N/A

>  <Target> (965)
Others

>  <Form> (965)
free base

>  <CAS> (965)
112636-83-6

>  <URL> (965)
http://selleckchem.com/products/dicyclanil.html

$$$$
S4996 AN-2690.cdx
csChFnd80/01212114072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    5.7916    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    2.5325    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    3.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (966)
3842

>  <Formula> (966)
C7H6BFO2

>  <MolWeight> (966)
151.9307432

>  <Cat> (966)
S4996

>  <Name> (966)
Tavaborole (AN-2690)

>  <Synonyms> (966)
N/A

>  <Target> (966)
Anti-infection

>  <Form> (966)
free base

>  <CAS> (966)
174671-46-6

>  <URL> (966)
http://selleckchem.com/products/tavaborole-an-2690.html

$$$$
S5154 Tetrahydropiperine.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (967)
3855

>  <Formula> (967)
C17H23NO3

>  <MolWeight> (967)
289.36942

>  <Cat> (967)
S5154

>  <Name> (967)
Tetrahydropiperine

>  <Synonyms> (967)
Cosmoperine

>  <Target> (967)
Others

>  <Form> (967)
free base

>  <CAS> (967)
23434-88-0

>  <URL> (967)
http://selleckchem.com/products/tetrahydropiperine.html

$$$$
S5213 Piroctone Olamine.cdx
csChFnd80/01212114072D

 21 20  0  0  0  0  0  0  0  0999 V2000
    6.0623    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    4.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    1.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.3462    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2915    5.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    4.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7554    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (968)
3859

>  <Formula> (968)
C16H30N2O3

>  <MolWeight> (968)
298.421

>  <Cat> (968)
S5213

>  <Name> (968)
Piroctone Olamine

>  <Synonyms> (968)
piroctone ethanolamine

>  <Target> (968)
Anti-infection

>  <CAS> (968)
68890-66-4

>  <URL> (968)
http://selleckchem.com/products/piroctone-olamine.html

$$$$
S5237 Dihydroartemisinic acid.cdx
csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.1399    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3523    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7772    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9896    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2020    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  6  0  0  0
  6 17  1  6  0  0  0
  5 18  1  6  0  0  0
  7 19  1  6  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (969)
3861

>  <Formula> (969)
C15H24O2

>  <MolWeight> (969)
236.34986

>  <Cat> (969)
S5237

>  <Name> (969)
Dihydroartemisinic acid

>  <Synonyms> (969)
N/A

>  <Target> (969)
Others

>  <Form> (969)
free base

>  <CAS> (969)
85031-59-0

>  <URL> (969)
http://selleckchem.com/products/dihydroartemisinic-acid.html

$$$$
S5350 Cefpodoxime proxetil.cdx
csChFnd80/01212114072D

 38 40  0  0  0  0  0  0  0  0999 V2000
    9.6757    4.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2748    4.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    6.3797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6781    6.3764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8857    4.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    7.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9384    7.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4737    8.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890    7.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284    7.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8917    7.0742    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1000    4.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    7.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7171    6.3146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    0.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    0.7958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2685    9.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6724    2.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    5.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7640    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3124    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143    9.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5239    4.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9407    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530   11.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7186    4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1891    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9407    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    7.7294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 23  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  1  0  0  0
 12  4  1  0  0  0  0
  4 38  1  6  0  0  0
  7  5  1  0  0  0  0
 13  5  2  0  0  0  0
  6  8  1  0  0  0  0
  9  6  1  0  0  0  0
 16  6  2  0  0  0  0
 17  7  1  0  0  0  0
 24  7  2  0  0  0  0
  8 11  1  0  0  0  0
 22  8  2  0  0  0  0
 14  9  2  0  0  0  0
 11 10  1  0  0  0  0
 25 11  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 29 13  1  0  0  0  0
 28 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  0  0  0  0
 26 15  2  0  0  0  0
 27 15  1  0  0  0  0
 18 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 21  1  0  0  0  0
 33 21  1  0  0  0  0
 30 22  1  0  0  0  0
 32 27  1  0  0  0  0
 31 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (970)
3868

>  <Formula> (970)
C21H27N5O9S2

>  <MolWeight> (970)
557.59718

>  <Cat> (970)
S5350

>  <Name> (970)
Cefpodoxime proxetil

>  <Synonyms> (970)
N/A

>  <Target> (970)
Anti-infection

>  <Form> (970)
free base

>  <CAS> (970)
87239-81-4

>  <URL> (970)
http://selleckchem.com/products/cefpodoxime-proxetil.html

$$$$
S5355 Piperaquine phosphate.cdx
csChFnd80/01212114072D

 42 46  0  0  0  0  0  0  0  0999 V2000
   14.5492    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.9059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0394    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (971)
3869

>  <Formula> (971)
C29H35Cl2N6O4P

>  <MolWeight> (971)
633.505761

>  <Cat> (971)
S5355

>  <Name> (971)
Piperaquine phosphate

>  <Synonyms> (971)
N/A

>  <Target> (971)
Anti-infection

>  <Form> (971)
phosphate 

>  <CAS> (971)
85547-56-4

>  <URL> (971)
http://selleckchem.com/products/piperaquine-phosphate.html

$$$$
S5359 Butoconazole.cdx
csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.7834    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.6834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    5.8834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  6 10  1  0  0  0  0
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  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 19 22  2  0  0  0  0
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 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (972)
3870

>  <Formula> (972)
C19H17Cl3N2S

>  <MolWeight> (972)
411.77568

>  <Cat> (972)
S5359

>  <Name> (972)
Butoconazole

>  <Synonyms> (972)
N/A

>  <Target> (972)
Anti-infection

>  <Form> (972)
free base

>  <CAS> (972)
64872-76-0

>  <URL> (972)
http://selleckchem.com/products/butoconazole.html

$$$$
S5366 Fipronil.cdx
csChFnd80/01212114072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.3103    6.9989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3103    5.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1797    7.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326    7.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5142    4.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    9.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    7.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    9.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    5.6045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7836   10.2888    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
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    4.2864    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918   10.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2864    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    8.7458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   11.5294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  3  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Mol_ID> (973)
3874

>  <Formula> (973)
C12H4Cl2F6N4OS

>  <MolWeight> (973)
437.1477792

>  <Cat> (973)
S5366

>  <Name> (973)
Fipronil

>  <Synonyms> (973)
Fluocyanobenpyrazole, Termidor

>  <Target> (973)
Anti-infection

>  <Form> (973)
free base

>  <CAS> (973)
120068-37-3

>  <URL> (973)
http://selleckchem.com/products/fipronil.html

$$$$
S5377 Dibutyl phthalate.cdx
csChFnd80/01212114072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (974)
3880

>  <Formula> (974)
C16H22O4

>  <MolWeight> (974)
278.34348

>  <Cat> (974)
S5377

>  <Name> (974)
Dibutyl phthalate

>  <Synonyms> (974)
N/A

>  <Target> (974)
Others

>  <Form> (974)
free base

>  <CAS> (974)
84-74-2

>  <URL> (974)
http://selleckchem.com/products/dibutyl-phthalate.html

$$$$
S5378 Dimethyl phthalate.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4240    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    3.5005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    3.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (975)
3881

>  <Formula> (975)
C10H10O4

>  <MolWeight> (975)
194.184

>  <Cat> (975)
S5378

>  <Name> (975)
Dimethyl phthalate

>  <Synonyms> (975)
N/A

>  <Target> (975)
Others

>  <CAS> (975)
131-11-3

>  <URL> (975)
http://selleckchem.com/products/dimethyl-phthalate.html

$$$$
S5390 N-(Hytroxymethy)micotinamide.cdx
csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4340    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    2.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    2.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (976)
3888

>  <Formula> (976)
C7H8N2O2

>  <MolWeight> (976)
152.15062

>  <Cat> (976)
S5390

>  <Name> (976)
N-(Hytroxymethy)micotinamide

>  <Synonyms> (976)
Nikomethamide, Bilamid, N-hydroxymethylnicotinamide

>  <Target> (976)
Anti-infection

>  <Form> (976)
free base

>  <CAS> (976)
3569-99-1

>  <URL> (976)
http://selleckchem.com/products/n-hytroxymethy-micotinamide.html

$$$$
S5410 Chloramphenicol sodium succinate.cdx
csChFnd80/01212114072D

 28 27  0  0  0  0  0  0  0  0999 V2000
    7.2579    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0455    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2579    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0455    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353    4.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    4.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6828    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1077    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3201    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    2.0478    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.5325    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1997    0.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5325    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.9000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.1493    4.9559    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (977)
3893

>  <Formula> (977)
C15H15Cl2N2NaO8

>  <MolWeight> (977)
445.18397

>  <Cat> (977)
S5410

>  <Name> (977)
Chloramphenicol sodium succinate

>  <Synonyms> (977)
N/A

>  <Target> (977)
Anti-infection

>  <Form> (977)
sodium salt

>  <CAS> (977)
982-57-0

>  <URL> (977)
http://selleckchem.com/products/chloramphenicol-sodium-succinate.html

$$$$
S5423 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride.cdx
csChFnd80/01212114072D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    4.8156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    3.2569    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4714    1.1636    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  2  0  0  0  0
  3  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 12  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
M  END
>  <Mol_ID> (978)
3896

>  <Formula> (978)
C8H6Cl2F3NO

>  <MolWeight> (978)
260.0405496

>  <Cat> (978)
S5423

>  <Name> (978)
4-Chloro-2-(trifluoroacetyl)aniline hydrochl

>  <Synonyms> (978)
N/A

>  <Target> (978)
Reverse Transcriptase

>  <Form> (978)
hydrochloride 

>  <CAS> (978)
173676-59-0

>  <URL> (978)
http://selleckchem.com/products/4-chloro-2-trifluoroacetyl-aniline-hydrochloride.html

$$$$
S5424 Carbaryl.cdx
csChFnd80/01212114072D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4343    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    2.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    6.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (979)
3897

>  <Formula> (979)
C12H11NO2

>  <MolWeight> (979)
201.22124

>  <Cat> (979)
S5424

>  <Name> (979)
Carbaryl

>  <Synonyms> (979)
1-naphthyl methylcarbamate

>  <Target> (979)
Others

>  <Form> (979)
free base

>  <CAS> (979)
63-25-2

>  <URL> (979)
http://selleckchem.com/products/carbaryl.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/01212114072D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7918    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (980)
3908

>  <Formula> (980)
C23H36Cl3N3O3

>  <MolWeight> (980)
508.90924

>  <Cat> (980)
S5435

>  <Name> (980)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (980)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (980)
Others

>  <Form> (980)
dihydrochloride, dihydrate

>  <CAS> (980)
6151-30-0

>  <URL> (980)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5440 Berberine Sulfate.cdx
csChFnd80/01212114072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    8.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    7.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    2.5311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5300    2.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    1.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1300    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7300    2.5311    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (981)
3912

>  <Formula> (981)
C20H19NO8S

>  <MolWeight> (981)
433.43176

>  <Cat> (981)
S5440

>  <Name> (981)
Berberine Sulfate

>  <Synonyms> (981)
Umbellatine Sulfate

>  <Target> (981)
Anti-infection

>  <Form> (981)
sulfate 

>  <CAS> (981)
633-66-9

>  <URL> (981)
http://selleckchem.com/products/berberine-sulfate.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/01212114072D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (982)
3917

>  <Formula> (982)
C20H14ClNO4

>  <MolWeight> (982)
367.78246

>  <Cat> (982)
S5452

>  <Name> (982)
Sanguinarine chloride

>  <Synonyms> (982)
N/A

>  <Target> (982)
phosphatase

>  <Form> (982)
chloride 

>  <CAS> (982)
5578-73-4

>  <URL> (982)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/01212114072D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (983)
3918

>  <Formula> (983)
C21H20O12

>  <MolWeight> (983)
464.3763

>  <Cat> (983)
S5453

>  <Name> (983)
Hyperoside

>  <Synonyms> (983)
Hyperin, Quercetin 3-galactoside

>  <Target> (983)
Others

>  <Form> (983)
free base

>  <CAS> (983)
482-36-0

>  <URL> (983)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/01212114072D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    4.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3070    2.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5011    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7241    4.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7523    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537    6.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9338    4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1318    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3568    4.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1711    6.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3735    6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5985    6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6319    8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    4.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931    1.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5115    3.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5613    4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    6.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074    5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7156    5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7768    5.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
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 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
  4  7  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 18  1  0  0  0  0
 13 37  1  1  0  0  0
 16 20  1  0  0  0  0
  6 38  1  1  0  0  0
 19 17  1  0  0  0  0
  2 39  1  1  0  0  0
 17 18  1  0  0  0  0
  1 40  1  6  0  0  0
 19 20  1  0  0  0  0
  4 41  1  6  0  0  0
  1  6  1  0  0  0  0
  3 42  1  6  0  0  0
  2  3  1  0  0  0  0
  9 43  1  6  0  0  0
  3  4  1  0  0  0  0
 10 44  1  6  0  0  0
  4  5  1  0  0  0  0
 20 45  1  6  0  0  0
 19 23  1  0  0  0  0
 23 46  1  6  0  0  0
 20 21  1  0  0  0  0
 28 47  1  6  0  0  0
 21 22  1  0  0  0  0
 30 48  1  6  0  0  0
 22 24  1  0  0  0  0
 12 49  1  1  0  0  0
 23 24  1  0  0  0  0
 16 50  1  1  0  0  0
  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
  9 10  1  0  0  0  0
 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
 53 54  1  0  0  0  0
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 31 55  1  1  0  0  0
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 35 56  1  0  0  0  0
 27 25  1  0  0  0  0
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 38 58  1  0  0  0  0
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 16 59  1  0  0  0  0
 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (984)
3919

>  <Formula> (984)
C42H68O13

>  <MolWeight> (984)
780.98152

>  <Cat> (984)
S5454

>  <Name> (984)
Saikosaponin D

>  <Synonyms> (984)
N/A

>  <Target> (984)
ATPase

>  <Form> (984)
free base

>  <CAS> (984)
20874-52-6

>  <URL> (984)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5456 Isobavachalcone.cdx
csChFnd80/01212114072D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2942    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0733    4.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7237    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    0.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (985)
3921

>  <Formula> (985)
C20H20O4

>  <MolWeight> (985)
324.3704

>  <Cat> (985)
S5456

>  <Name> (985)
Isobavachalcone

>  <Synonyms> (985)
Corylifolinin

>  <Target> (985)
Anti-infection

>  <Form> (985)
free base

>  <CAS> (985)
20784-50-3

>  <URL> (985)
http://selleckchem.com/products/isobavachalcone.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (986)
3923

>  <Formula> (986)
C29H36O15

>  <MolWeight> (986)
624.58714

>  <Cat> (986)
S5458

>  <Name> (986)
Verbascoside

>  <Synonyms> (986)
Acteoside, Kusaginin

>  <Target> (986)
Immunology & Inflammation related

>  <Form> (986)
free base

>  <CAS> (986)
61276-17-3

>  <URL> (986)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.0753    6.9721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (987)
3924

>  <Formula> (987)
C15H22O9

>  <MolWeight> (987)
346.32978

>  <Cat> (987)
S5459

>  <Name> (987)
Aucubin

>  <Synonyms> (987)
Rhinanthin

>  <Target> (987)
Immunology & Inflammation related

>  <Form> (987)
free base

>  <CAS> (987)
479-98-1

>  <URL> (987)
http://selleckchem.com/products/aucubin.html

$$$$
S5463 Curcurbitacin IIA.cdx
csChFnd80/01212114072D

 43 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (988)
3928

>  <Formula> (988)
C32H50O8

>  <MolWeight> (988)
562.7346

>  <Cat> (988)
S5463

>  <Name> (988)
Curcurbitacin IIA

>  <Synonyms> (988)
Hemslecin A, Dihydrocucurbitacin Q1

>  <Target> (988)
Immunology & Inflammation related

>  <Form> (988)
free base

>  <CAS> (988)
58546-34-2

>  <URL> (988)
http://selleckchem.com/products/curcurbitacin-iia.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/01212114072D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2093    6.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (989)
3929

>  <Formula> (989)
C20H16O5

>  <MolWeight> (989)
336.33804

>  <Cat> (989)
S5464

>  <Name> (989)
Psoralidin

>  <Synonyms> (989)
N/A

>  <Target> (989)
Estrogen/progestogen Receptor

>  <Form> (989)
free base

>  <CAS> (989)
18642-23-4

>  <URL> (989)
http://selleckchem.com/products/psoralidin.html

$$$$
S5473 Pivmecillinam hydrochloride.cdx
csChFnd80/01212114072D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.1010    2.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    2.4474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7179    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    4.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4329    4.6720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3447    3.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8346    1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    1.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6472    5.0735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2177    0.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5254    4.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2403    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    5.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5240    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    6.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287    4.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5640    2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    7.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    4.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9359    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2325    3.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    5.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    0.2502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9589    2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2522    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2882    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 26 27  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
>  <Mol_ID> (990)
3936

>  <Formula> (990)
C21H34ClN3O5S

>  <MolWeight> (990)
476.02976

>  <Cat> (990)
S5473

>  <Name> (990)
Pivmecillinam hydrochloride

>  <Synonyms> (990)
N/A

>  <Target> (990)
Anti-infection

>  <Form> (990)
hydrochloride 

>  <CAS> (990)
32887-03-9

>  <URL> (990)
http://selleckchem.com/products/pivmecillinam-hydrochloride.html

$$$$
S5512 Juglone.cdx
csChFnd80/01212114072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (991)
3944

>  <Formula> (991)
C10H6O3

>  <MolWeight> (991)
174.15284

>  <Cat> (991)
S5512

>  <Name> (991)
Juglone

>  <Synonyms> (991)
Regianin; 5-Hydroxy-1,4-naphthoquinone

>  <Target> (991)
Others

>  <Form> (991)
free base

>  <CAS> (991)
481-39-0

>  <URL> (991)
http://selleckchem.com/products/juglone.html

$$$$
S5530 Geraniol.cdx
csChFnd80/01212114072D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (992)
3957

>  <Formula> (992)
C10H18O

>  <MolWeight> (992)
154.24932

>  <Cat> (992)
S5530

>  <Name> (992)
Geraniol

>  <Synonyms> (992)
N/A

>  <Target> (992)
Others

>  <Form> (992)
free base

>  <CAS> (992)
106-24-1

>  <URL> (992)
http://selleckchem.com/products/geraniol.html

$$$$
S5541 Dimetridazole.cdx
csChFnd80/01212114072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4276    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    1.5129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.3968    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6471    2.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    3.7605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0984    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0372    2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (993)
3960

>  <Formula> (993)
C5H7N3O2

>  <MolWeight> (993)
141.12798

>  <Cat> (993)
S5541

>  <Name> (993)
Dimetridazole

>  <Synonyms> (993)
N/A

>  <Target> (993)
Anti-infection

>  <Form> (993)
free base

>  <CAS> (993)
551-92-8

>  <URL> (993)
http://selleckchem.com/products/dimetridazole.html

$$$$
S5545 DL-Serine.cdx
csChFnd80/01212114072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (994)
3963

>  <Formula> (994)
C3H7NO3

>  <MolWeight> (994)
105.09258

>  <Cat> (994)
S5545

>  <Name> (994)
DL-Serine

>  <Synonyms> (994)
N/A

>  <Target> (994)
PKM

>  <CAS> (994)
302-84-1

>  <URL> (994)
http://selleckchem.com/products/dl-serine.html

$$$$
S5552 Amenamevir.cdx
csChFnd80/01212114072D

 34 37  0  0  0  0  0  0  0  0999 V2000
   12.0204    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3892    0.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0912    1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1558    2.7139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8787    2.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6663    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    2.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6713    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    4.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2491    4.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    4.9640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    4.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    4.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    5.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    6.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    7.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    7.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    9.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    9.3866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928    8.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8258    2.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    4.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 18 22  1  0  0  0  0
 13 23  2  0  0  0  0
 16 24  2  0  0  0  0
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 21 32  2  0  0  0  0
 21 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (995)
3967

>  <Formula> (995)
C24H26N4O5S

>  <MolWeight> (995)
482.55204

>  <Cat> (995)
S5552

>  <Name> (995)
Amenamevir

>  <Synonyms> (995)
ASP2151

>  <Form> (995)
free base

>  <CAS> (995)
841301-32-4

>  <URL> (995)
http://selleckchem.com/products/amenamevir.html

$$$$
S5553 Kasugamycin hydrochloride.cdx
csChFnd80/01212114072D

 27 27  0  0  0  0  0  0  0  0999 V2000
    9.6927    2.4320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4808    1.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    1.7279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6927    3.8349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    2.4320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1356    2.4343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9121    0.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.5390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4847    4.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    1.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2689    3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3447    1.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    5.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0560    4.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3384    4.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.5491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  8 14  1  1  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
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 15 19  1  0  0  0  0
 17 20  1  1  0  0  0
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 22 24  2  0  0  0  0
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M  END
>  <Mol_ID> (996)
3968

>  <Formula> (996)
C14H26ClN3O9

>  <MolWeight> (996)
415.82394

>  <Cat> (996)
S5553

>  <Name> (996)
Kasugamycin hydrochloride

>  <Synonyms> (996)
N/A

>  <Target> (996)
Anti-infection

>  <Form> (996)
hydrochloride 

>  <CAS> (996)
19408-46-9

>  <URL> (996)
http://selleckchem.com/products/kasugamycin-hydrochloride.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/01212114072D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 65 68  1  6  0  0  0
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M  END
>  <Mol_ID> (997)
3969

>  <Formula> (997)
C49H76O20

>  <MolWeight> (997)
985.11574

>  <Cat> (997)
S5554

>  <Name> (997)
Lanatoside C

>  <Synonyms> (997)
N/A

>  <Target> (997)
ATPase

>  <Form> (997)
free base

>  <CAS> (997)
17575-22-3

>  <URL> (997)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5557 Aklomide.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2262    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.7034    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4327    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (998)
3972

>  <Formula> (998)
C7H5ClN2O3

>  <MolWeight> (998)
200.5792

>  <Cat> (998)
S5557

>  <Name> (998)
Aklomide

>  <Synonyms> (998)
2-Chloro-4-nitrobenzamide

>  <Target> (998)
Anti-infection

>  <Form> (998)
free base

>  <CAS> (998)
3011-89-0

>  <URL> (998)
http://selleckchem.com/products/aklomide.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/01212114072D

 67 69  0  0  0  0  0  0  0  0999 V2000
    8.2441    5.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9009    9.7705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8959    8.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4 19  1  6  0  0  0
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 36 41  1  0  0  0  0
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  5  6  1  0  0  0  0
 38 43  1  6  0  0  0
  6 22  1  0  0  0  0
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 21  1  1  1  0  0  0
  8  9  1  0  0  0  0
 25 32  2  0  0  0  0
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 29 33  1  6  0  0  0
  3 34  1  6  0  0  0
 10 17  1  6  0  0  0
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 35 36  1  0  0  0  0
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 11 18  1  6  0  0  0
  3  4  1  0  0  0  0
 11 19  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (999)
3981

>  <Formula> (999)
C46H83N2O17P

>  <MolWeight> (999)
967.128181

>  <Cat> (999)
S5573

>  <Name> (999)
Tilmicosin phosphate

>  <Synonyms> (999)
N/A

>  <Target> (999)
Anti-infection

>  <Form> (999)
phosphate 

>  <CAS> (999)
137330-13-3

>  <URL> (999)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5575 2-Benzoxazolinone.cdx
csChFnd80/01212114072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    2.4349    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    2.5256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7465    0.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9831    1.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
3983

>  <Formula> (1,000)
C7H5NO2

>  <MolWeight> (1,000)
135.1201

>  <Cat> (1,000)
S5575

>  <Name> (1,000)
2-Benzoxazolinone

>  <Synonyms> (1,000)
2-Hydroxybenzoxazole

>  <Target> (1,000)
Others

>  <Form> (1,000)
free base

>  <CAS> (1,000)
59-49-4

>  <URL> (1,000)
http://selleckchem.com/products/2-benzoxazolinone.html

$$$$
S5579 Chelidonic acid.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  2  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,001)
3986

>  <Formula> (1,001)
C7H4O6

>  <MolWeight> (1,001)
184.10306

>  <Cat> (1,001)
S5579

>  <Name> (1,001)
Chelidonic acid

>  <Synonyms> (1,001)
Jerva acid, Jervaic acid, ¦Ã-Pyrone-2,6-dicarboxylic acid

>  <Target> (1,001)
Immunology & Inflammation related

>  <Form> (1,001)
free base

>  <CAS> (1,001)
99-32-1

>  <URL> (1,001)
http://selleckchem.com/products/chelidonic-acid.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/01212114072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,002)
3988

>  <Formula> (1,002)
C9H14ClN3O5

>  <MolWeight> (1,002)
279.67756

>  <Cat> (1,002)
S5582

>  <Name> (1,002)
Cytarabine hydrochloride

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
DNA/RNA Synthesis

>  <Form> (1,002)
hydrochloride 

>  <CAS> (1,002)
69-74-9

>  <URL> (1,002)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
S5596 (1S)-(-)-¦Á-Pinene.cdx
csChFnd80/01212114072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1829    1.8303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1320    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336    3.0775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1661    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    5.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  6  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,003)
3998

>  <Formula> (1,003)
C10H16

>  <MolWeight> (1,003)
136.23404

>  <Cat> (1,003)
S5596

>  <Name> (1,003)
(1S)-(-)-¦Á-Pinene

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
Others

>  <Form> (1,003)
free base

>  <CAS> (1,003)
785-26-4

>  <URL> (1,003)
http://selleckchem.com/products/1s-alpha-pinene.html

$$$$
S5630 L-lysine.cdx
csChFnd80/01212114072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4881    1.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,004)
4006

>  <Formula> (1,004)
C6H14N2O2

>  <MolWeight> (1,004)
146.18756

>  <Cat> (1,004)
S5630

>  <Name> (1,004)
L-lysine

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
Others

>  <Form> (1,004)
free base

>  <CAS> (1,004)
56-87-1

>  <URL> (1,004)
http://selleckchem.com/products/l-proline.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/01212114072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,005)
4015

>  <Formula> (1,005)
C20H18O6

>  <MolWeight> (1,005)
354.35332

>  <Cat> (1,005)
S3934

>  <Name> (1,005)
Acetyl Resveratrol

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
Sirt12

>  <Form> (1,005)
free base

>  <CAS> (1,005)
42206-94-0

>  <URL> (1,005)
http://selleckchem.com/products/.html

$$$$
S3937 Pterostilbene.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.0557    4.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6819    7.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    4.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
4018

>  <Formula> (1,006)
C16H16O3

>  <MolWeight> (1,006)
256.29644

>  <Cat> (1,006)
S3937

>  <Name> (1,006)
Pterostilbene

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
autophagy

>  <Form> (1,006)
free base

>  <CAS> (1,006)
537-42-8

>  <URL> (1,006)
http://selleckchem.com/products/.html

$$$$
S3966 Nifuratel.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.2599    1.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9737    2.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8675    1.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3378    2.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4136    3.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6855    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8997    0.7010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,007)
4019

>  <Formula> (1,007)
C10H11N3O5S

>  <MolWeight> (1,007)
285.27644

>  <Cat> (1,007)
S3966

>  <Name> (1,007)
Nifuratel

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Antibacterial

>  <Form> (1,007)
free base

>  <CAS> (1,007)
4936-47-4

>  <URL> (1,007)
http://selleckchem.com/products/.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/01212114072D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.2023    2.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0515    1.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5446    3.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    3.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2507    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,008)
4021

>  <Formula> (1,008)
C9H10N2O5

>  <MolWeight> (1,008)
226.1861

>  <Cat> (1,008)
S4984

>  <Name> (1,008)
2,2'-Cyclouridine

>  <Target> (1,008)
Others

>  <Form> (1,008)
free base

>  <CAS> (1,008)
3736-77-4

>  <URL> (1,008)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S4998 2-Aminobenzenesulfonamide.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,009)
4022

>  <Formula> (1,009)
C6H8N2O2S

>  <MolWeight> (1,009)
172.20492

>  <Cat> (1,009)
S4998

>  <Name> (1,009)
2-Aminobenzenesulfonamide

>  <Synonyms> (1,009)
Orthanilamide

>  <Target> (1,009)
DHPS

>  <CAS> (1,009)
3306-62-5

>  <URL> (1,009)
http://selleckchem.com/products/.html

$$$$
S5247 Selamectin.cdx
csChFnd80/01212114072D

 58 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,010)
4027

>  <Formula> (1,010)
C43H63NO11

>  <MolWeight> (1,010)
769.96042

>  <Cat> (1,010)
S5247

>  <Name> (1,010)
Selamectin

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
others

>  <Form> (1,010)
free base

>  <CAS> (1,010)
 220119-17-5

>  <URL> (1,010)
http://selleckchem.com/products/.html

$$$$
S5351 Cefmetazole sodium.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,011)
4033

>  <Formula> (1,011)
C15H16N7NaO5S3

>  <MolWeight> (1,011)
493.51621

>  <Cat> (1,011)
S5351

>  <Name> (1,011)
Cefmetazole sodium

>  <Synonyms> (1,011)
Sodium cefmetazole

>  <Target> (1,011)
others

>  <Form> (1,011)
sodium salt

>  <CAS> (1,011)
56796-39-5

>  <URL> (1,011)
http://selleckchem.com/products/.html

$$$$
S5352 Cefminox Sodium.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,012)
4034

>  <Formula> (1,012)
C16H20N7NaO7S3

>  <MolWeight> (1,012)
541.55747

>  <Cat> (1,012)
S5352

>  <Name> (1,012)
Cefminox Sodium

>  <Synonyms> (1,012)
Meicelin, MT-141

>  <Target> (1,012)
Anti-infection

>  <Form> (1,012)
sodium salt

>  <CAS> (1,012)
75498-96-3 

>  <URL> (1,012)
http://selleckchem.com/products/cefminox-sodium.html

$$$$
S5356 Ceftiofur.cdx
csChFnd80/01212114072D

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    0.4925    5.4928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    4.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1481    8.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3483    3.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6458    4.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
 32 33  2  0  0  0  0
  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (1,013)
4035

>  <Formula> (1,013)
C19H17N5O7S3

>  <MolWeight> (1,013)
523.56258

>  <Cat> (1,013)
S5356

>  <Name> (1,013)
Ceftiofur

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Anti-infection

>  <Form> (1,013)
free base

>  <CAS> (1,013)
80370-57-6 

>  <URL> (1,013)
http://selleckchem.com/products/ceftiofur.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/01212114072D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    5.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
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 15 18  2  0  0  0  0
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 18 22  1  0  0  0  0
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 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
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M  END
>  <Mol_ID> (1,014)
4041

>  <Formula> (1,014)
C23H28O8

>  <MolWeight> (1,014)
432.46362

>  <Cat> (1,014)
S5373

>  <Name> (1,014)
Pseudolaric Acid B

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
p38

>  <Form> (1,014)
S5369

>  <CAS> (1,014)
82508-31-4 

>  <URL> (1,014)
http://selleckchem.com/products/.html

$$$$
S5405 Propylparaben.cdx
csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6398    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7008    2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,015)
4045

>  <Formula> (1,015)
C10H12O3

>  <MolWeight> (1,015)
180.20048

>  <Cat> (1,015)
S5405

>  <Name> (1,015)
Propylparaben

>  <Synonyms> (1,015)
4-Hydroxybenzoes?urepropylester

>  <Target> (1,015)
others

>  <CAS> (1,015)
94-13-3

>  <URL> (1,015)
http://selleckchem.com/products/.html

$$$$
S5411 Sultamicillin.cdx
csChFnd80/01212114072D

 42 46  0  0  0  0  0  0  0  0999 V2000
    8.2742    3.5768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3451    2.5288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5548    3.0207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2269    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    3.4617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.4207    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7672    3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1445    5.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5787    0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7672    5.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1902    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0888    3.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6080    0.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1311    1.6576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 41  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  1  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 25 22  1  6  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 34  1  0  0  0  0
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 33 38  2  0  0  0  0
 33 37  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,016)
4046

>  <Formula> (1,016)
C25H30N4O9S2

>  <MolWeight> (1,016)
594.6571

>  <Cat> (1,016)
S5411

>  <Name> (1,016)
Sultamicillin

>  <Form> (1,016)
free base

>  <CAS> (1,016)
76497-13-7

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/01212114072D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4484    2.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1053    2.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.4731    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,017)
4053

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C42H68O13

>  <MolWeight> (1,017)
780.98152

>  <Cat> (1,017)
S5466

>  <Name> (1,017)
Saikosaponin A

>  <Synonyms> (1,017)
N/A

>  <Target> (1,017)
NF-¦ÊB

>  <Form> (1,017)
free base

>  <CAS> (1,017)
20736-09-8

>  <URL> (1,017)
http://selleckchem.com/products/.html

$$$$
S5394 Tizoxanide.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,018)
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C10H7N3O4S

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S5394

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 Tizoxanide

>  <Target> (1,018)
HCV Protease

>  <Form> (1,018)
free base

>  <CAS> (1,018)
173903-47-4

>  <URL> (1,018)
http://selleckchem.com/products/tizoxanide.html

$$$$
S5500 Amodiaquine hydrochloride.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,019)
4064

>  <Formula> (1,019)
C20H24Cl3N3O

>  <MolWeight> (1,019)
428.78306

>  <Cat> (1,019)
S5500

>  <Name> (1,019)
Amodiaquine hydrochloride

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
HnMT

>  <Form> (1,019)
dihydrochloride 

>  <CAS> (1,019)
69-44-3

>  <URL> (1,019)
http://selleckchem.com/products/.html

$$$$
S5560 Midecamycin.cdx
csChFnd80/01212114072D

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 31 37  1  6  0  0  0
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 54 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
4070

>  <Formula> (1,020)
C41H67NO15

>  <MolWeight> (1,020)
813.96838

>  <Cat> (1,020)
S5560

>  <Name> (1,020)
Midecamycin

>  <Form> (1,020)
free base

>  <CAS> (1,020)
35457-80-8

$$$$
S5621 Cilastatin.cdx
csChFnd80/01212114072D

 24 24  0  0  0  0  0  0  0  0999 V2000
   11.2000    6.0623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.4123    6.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6787    8.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    7.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    6.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  1  0  0  0
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  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 10 12  1  0  0  0  0
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 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,021)
4072

>  <Formula> (1,021)
C16H26N2O5S

>  <MolWeight> (1,021)
358.45304

>  <Cat> (1,021)
S5621

>  <Name> (1,021)
Cilastatin

>  <Form> (1,021)
free base

>  <CAS> (1,021)
82009-34-5

$$$$
S5623 Bedaquiline.cdx
csChFnd80/01212114072D

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    1.2110    4.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    2.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    5.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0672    3.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.6493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
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  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 28 23  2  0  0  0  0
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 30 31  1  0  0  0  0
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  8 36  1  0  0  0  0
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M  END
>  <Mol_ID> (1,022)
4074

>  <Formula> (1,022)
C32H31BrN2O2

>  <MolWeight> (1,022)
555.50474

>  <Cat> (1,022)
S5623

>  <Name> (1,022)
Bedaquiline

>  <Synonyms> (1,022)
TMC207; R207910

>  <Target> (1,022)
tuberculosis

>  <Form> (1,022)
free base

>  <CAS> (1,022)
843663-66-1

>  <URL> (1,022)
http://selleckchem.com/products/.html

$$$$
S5626 Benzalkonium chloride.cdx
csChFnd80/01212114072D

 18 16  0  0  0  0  0  0  0  0999 V2000
    1.2094    3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0592    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9089    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1214    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   18
2-7
M  END
>  <Mol_ID> (1,023)
4075

>  <Formula> (1,023)
C15H26ClNR

>  <MolWeight> (1,023)
255.82664

>  <Cat> (1,023)
S5626

>  <Name> (1,023)
Benzalkonium chloride

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Immunology & Inflammation related

>  <Form> (1,023)
free base

>  <CAS> (1,023)
63449-41-2

>  <URL> (1,023)
http://selleckchem.com/products/.html

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/01212114072D

 44 47  0  0  0  0  0  0  0  0999 V2000
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 44  1  6  0  0  0
M  END
>  <Mol_ID> (1,024)
4078

>  <Formula> (1,024)
C25H23N8NaO7S2

>  <MolWeight> (1,024)
634.61929

>  <Cat> (1,024)
S5353

>  <Name> (1,024)
Cefpiramide sodium

>  <CAS> (1,024)
74849-93-7 

$$$$
S4986 Latamoxef sodium.cdx
csChFnd80/01212114072D

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    5.4618   10.4918    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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 31  8  1  0  0  0  0
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 36 23  1  0  0  0  0
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 13  7  2  0  0  0  0
 34 32  2  0  0  0  0
 12 11  2  0  0  0  0
  4 39  1  1  0  0  0
M  END
>  <Mol_ID> (1,025)
4081

>  <Formula> (1,025)
C20H18N6Na2O9S

>  <MolWeight> (1,025)
564.43626

>  <Cat> (1,025)
S4986

>  <Name> (1,025)
Latamoxef sodium

>  <Synonyms> (1,025)
Moxalactam sodium salt

>  <Target> (1,025)
Antibacterial

>  <CAS> (1,025)
64953-12-4

>  <URL> (1,025)
http://selleckchem.com/products/.html

$$$$
S5065 Ganciclovir sodium.cdx
csChFnd80/01212114072D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.5900    5.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    7.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    5.3021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    5.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    7.5153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    7.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    6.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    7.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    9.1865    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7576    3.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,026)
4082

>  <Formula> (1,026)
C9H12N5NaO4

>  <MolWeight> (1,026)
277.21245

>  <Cat> (1,026)
S5065

>  <Name> (1,026)
Ganciclovir sodium

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
others

>  <CAS> (1,026)
107910-75-8

>  <URL> (1,026)
http://selleckchem.com/products/.html

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  2  5  2  0  0  0  0
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 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
4084

>  <Formula> (1,027)
C9H10O5

>  <MolWeight> (1,027)
198.1727

>  <Cat> (1,027)
S5550

>  <Name> (1,027)
Ethyl gallate

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
NF-¦ÊB

>  <CAS> (1,027)
831-61-8

>  <URL> (1,027)
http://selleckchem.com/products/.html

$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/01212114072D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 18  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,028)
4101

>  <Formula> (1,028)
C21H20ClF2N3O3

>  <MolWeight> (1,028)
435.8516064

>  <Cat> (1,028)
S5041

>  <Name> (1,028)
Difloxacin hydrochloride

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
Anti-infection

>  <Form> (1,028)
hydrochloride 

>  <CAS> (1,028)
91296-86-5

>  <URL> (1,028)
http://selleckchem.com/products/difloxacin-hydrochloride.html

$$$$
S9329 Orcinol.cdx
csChFnd80/01212114072D

  9  9  0  0  0  0  0  0  0  0999 V2000
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  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,029)
4103

>  <Formula> (1,029)
C7H8O2

>  <MolWeight> (1,029)
124.13722

>  <Cat> (1,029)
S9329

>  <Name> (1,029)
Orcinol

>  <Target> (1,029)
Others

>  <CAS> (1,029)
504-15-4

$$$$
S9340 Bz-RS-ISer(3-Ph)-Ome.cdx
csChFnd80/01212114072D

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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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 11  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,030)
4107

>  <Formula> (1,030)
C17H17NO4

>  <MolWeight> (1,030)
299.32118

>  <Cat> (1,030)
S9340

>  <Name> (1,030)
Bz-RS-ISer(3-Ph)-Ome

>  <Form> (1,030)
free base

>  <CAS> (1,030)
32981-85-4

$$$$
S9347 Allitol.cdx
csChFnd80/01212114072D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,031)
4110

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C6H14O6

>  <MolWeight> (1,031)
182.17176

>  <Cat> (1,031)
S9347

>  <Name> (1,031)
Allitol

>  <Form> (1,031)
free base

>  <CAS> (1,031)
488-44-8

$$$$
S9350 Ethyl 4-Methoxycinnamate.cdx
csChFnd80/01212114072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1 10  2  0  0  0  0
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  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,032)
4112

>  <Formula> (1,032)
C12H14O3

>  <MolWeight> (1,032)
206.23776

>  <Cat> (1,032)
S9350

>  <Name> (1,032)
Ethyl 4-Methoxycinnamate

>  <Form> (1,032)
free base

>  <CAS> (1,032)
24393-56-4

$$$$
S9354 Oxalic acid.cdx
csChFnd80/01212114072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (1,033)
4113

>  <Formula> (1,033)
C2H2O4

>  <MolWeight> (1,033)
90.03488

>  <Cat> (1,033)
S9354

>  <Name> (1,033)
Oxalic acid

>  <Form> (1,033)
free base

>  <CAS> (1,033)
144-62-7

$$$$
S9360 4-Hydroxyquinazoline.cdx
csChFnd80/01212114072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4335    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8738    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6554    4.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (1,034)
4114

>  <Formula> (1,034)
C8H6N2O

>  <MolWeight> (1,034)
146.14604

>  <Cat> (1,034)
S9360

>  <Name> (1,034)
4-Hydroxyquinazoline

>  <Form> (1,034)
free base

>  <CAS> (1,034)
491-36-1

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,035)
4125

>  <Formula> (1,035)
C15H24N2O2

>  <MolWeight> (1,035)
264.36326

>  <Cat> (1,035)
S9384

>  <Name> (1,035)
Sophocarpine Monohydrate

>  <Form> (1,035)
free base

>  <CAS> (1,035)
 145572-44-7

$$$$
S9387 Maackiain.cdx
csChFnd80/01212114072D

 23 27  0  0  0  0  0  0  0  0999 V2000
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    5.9419    1.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,036)
4127

>  <Formula> (1,036)
C16H12O5

>  <MolWeight> (1,036)
284.26348

>  <Cat> (1,036)
S9387

>  <Name> (1,036)
Maackiain

>  <CAS> (1,036)
19908-48-6

$$$$
S9399 1,2,3,4,6-O-Pentagalloylglucose.cdx
csChFnd80/01212114072D

 67 72  0  0  0  0  0  0  0  0999 V2000
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>  <CAS> (1,041)
6192-62-7

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,042)
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C22H24NO4+

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366.43026

>  <Cat> (1,042)
S9431

>  <Name> (1,042)
Dehydrocorydalin

>  <Form> (1,042)
free base

>  <CAS> (1,042)
30045-16-0

$$$$
S9434 8-Gingerol.cdx
csChFnd80/01212114072D

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C19H30O4

>  <MolWeight> (1,043)
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>  <Cat> (1,043)
S9434

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Gingerol

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free base

>  <CAS> (1,043)
23513-08-8

$$$$
S9443 Schisantherin B.cdx
csChFnd80/01212114072D

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4173

>  <Formula> (1,044)
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>  <MolWeight> (1,044)
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>  <Cat> (1,044)
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>  <Name> (1,044)
Schisantherin B

>  <Form> (1,044)
free base

>  <CAS> (1,044)
58546-55-7

$$$$
S9445 Ginkgolic Acid (C130).cdx
csChFnd80/01212114072D

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    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
4174

>  <Formula> (1,045)
C20H32O3

>  <MolWeight> (1,045)
320.46628

>  <Cat> (1,045)
S9445

>  <Name> (1,045)
Ginkgolic Acid (C130)

>  <Form> (1,045)
free base

>  <CAS> (1,045)
20261-38-5

$$$$

csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
4181

>  <Formula> (1,046)
C9H12O2

>  <MolWeight> (1,046)
152.19038

>  <Cat> (1,046)
S5835

>  <Name> (1,046)
3-(4-Hydroxyphenyl)-1-propanol

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Others

>  <Form> (1,046)
Free Base

>  <CAS> (1,046)
10210-17-0

>  <URL> (1,046)
http://www.selleckchem.com/products/3-4-hydroxyphenyl-1-propanol.html

$$$$

csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,047)
4191

>  <Formula> (1,047)
C15H12O

>  <MolWeight> (1,047)
208.25518

>  <Cat> (1,047)
S5845

>  <Name> (1,047)
Chalcone

>  <Synonyms> (1,047)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (1,047)
Others

>  <Form> (1,047)
Free Base

>  <CAS> (1,047)
94-41-7

>  <URL> (1,047)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.9232    2.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4082    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5603    2.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,048)
4198

>  <Formula> (1,048)
C13H13N3O4

>  <MolWeight> (1,048)
275.26002

>  <Cat> (1,048)
S5863

>  <Name> (1,048)
Metronidazole Benzoate

>  <Synonyms> (1,048)
Benzoyl metronidazole

>  <Target> (1,048)
Anti-infection

>  <Form> (1,048)
Benzoate

>  <CAS> (1,048)
13182-89-3

>  <URL> (1,048)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4110    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3950    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    3.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    1.4027    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    4.1781    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8330    4.1949    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    5.5854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,049)
4209

>  <Formula> (1,049)
C6H6Br6

>  <MolWeight> (1,049)
557.53584

>  <Cat> (1,049)
S5902

>  <Name> (1,049)
1,2,3,4,5,6-Hexabromocyclohexane

>  <Synonyms> (1,049)
NSC7908

>  <Target> (1,049)
JAK

>  <Form> (1,049)
Free Base

>  <CAS> (1,049)
1837-91-8

>  <URL> (1,049)
http://www.selleckchem.com/products/hexabromocyclohexane.html

$$$$

csChFnd80/01212114072D

 31 35  0  0  0  0  0  0  0  0999 V2000
    9.3921    4.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2040    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6085    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921    6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    4.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3921    2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    4.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    6.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734    2.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7131    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0711    1.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    4.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    2.2915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3921    8.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5689    2.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8249    8.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0415    6.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829    2.0510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  9  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2  5  2  0  0  0  0
  7  3  1  0  0  0  0
  4  3  2  0  0  0  0
 14  4  1  0  0  0  0
  4  6  1  0  0  0  0
 25  6  2  0  0  0  0
  8  7  2  0  0  0  0
 16  7  1  0  0  0  0
 11  8  1  0  0  0  0
 20  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 27 10  2  0  0  0  0
 28 10  1  0  0  0  0
 19 11  2  0  0  0  0
 26 11  1  0  0  0  0
 12 19  1  0  0  0  0
 23 12  1  0  0  0  0
 12 15  2  0  0  0  0
 13 23  1  0  0  0  0
 24 13  1  0  0  0  0
 14 20  2  0  0  0  0
 15 22  1  0  0  0  0
 24 15  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 21  1  0  0  0  0
 30 21  1  0  0  0  0
 22 26  2  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,050)
4215

>  <Formula> (1,050)
C23H20F2N2O4

>  <MolWeight> (1,050)
426.4127064

>  <Cat> (1,050)
S5908

>  <Name> (1,050)
Garenoxacin

>  <Synonyms> (1,050)
T-3811ME, BMS-284756

>  <Target> (1,050)
Anti-infection

>  <Form> (1,050)
Free Base

>  <CAS> (1,050)
194804-75-6

>  <URL> (1,050)
http://www.selleckchem.com/products/garenoxacin.html

$$$$

csChFnd80/01212114072D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.0770    3.4999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0770    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    1.2210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6233    1.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    4.0513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9674    4.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320    2.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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  6 18  2  0  0  0  0
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 10 20  1  0  0  0  0
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 29 28  2  0  0  0  0
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 29 32  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
4217

>  <Formula> (1,051)
C21H18F3N3O5

>  <MolWeight> (1,051)
449.3799296

>  <Cat> (1,051)
S5911

>  <Name> (1,051)
Bictegravir

>  <Synonyms> (1,051)
GS-9883

>  <Target> (1,051)
Integrase

>  <Form> (1,051)
Free Base

>  <CAS> (1,051)
1611493-60-7

>  <URL> (1,051)
http://www.selleckchem.com/products/bictegravir.html

$$$$

csChFnd80/01212114072D

 26 24  0  0  0  0  0  0  0  0999 V2000
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A   26
0.5H2O
M  END
>  <Mol_ID> (1,052)
4227

>  <Formula> (1,052)
C17H28Cl3N5R

>  <MolWeight> (1,052)
408.79672

>  <Cat> (1,052)
S5924

>  <Name> (1,052)
Olanexidine Hydrochloride semihydrate

>  <Synonyms> (1,052)
OPB-2045, OPB-2045G

>  <Target> (1,052)
Anti-infection

>  <Form> (1,052)
Hydrochloride semihydrate

>  <CAS> (1,052)
218282-71-4

>  <URL> (1,052)
http://www.selleckchem.com/products/olanexidine-hydrochloride-semihydrate.html

$$$$

csChFnd80/01212114072D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,053)
4230

>  <Formula> (1,053)
C11H16ClN5

>  <MolWeight> (1,053)
253.73124

>  <Cat> (1,053)
S5927

>  <Name> (1,053)
Proguanil

>  <Synonyms> (1,053)
chlorguanide, chloroguanide

>  <Target> (1,053)
Anti-infection

>  <Form> (1,053)
Free Base

>  <CAS> (1,053)
500-92-5

>  <URL> (1,053)
http://www.selleckchem.com/products/proguanil.html

$$$$

csChFnd80/01212114072D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 23  8  2  0  0  0  0
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 25 32  1  0  0  0  0
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 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,054)
4257

>  <Formula> (1,054)
C28H30FN3O4

>  <MolWeight> (1,054)
491.5539032

>  <Cat> (1,054)
S8723

>  <Name> (1,054)
ABBV-744

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
Epigenetic Reader Do

>  <Form> (1,054)
Free Base

>  <CAS> (1,054)
2138861-99-9

>  <URL> (1,054)
http://www.selleckchem.com/products/abbv-744.html

$$$$

csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,055)
4259

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C20H16N4O

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N/A

>  <Target> (1,055)
ATM/ATR

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Free Base

>  <CAS> (1,055)
No CAS

>  <URL> (1,055)
http://www.selleckchem.com/products/az32.html

$$$$

csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,056)
4266

>  <Formula> (1,056)
C17H22N4O3S2

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394.51158

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S8750

>  <Name> (1,056)
NGI-1(ML414)

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
Others

>  <Form> (1,056)
Free Base

>  <CAS> (1,056)
790702-57-7

>  <URL> (1,056)
http://www.selleckchem.com/products/ngi-1ml414.html

$$$$

csChFnd80/01212114072D

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>  <Mol_ID> (1,057)
4269

>  <Formula> (1,057)
C23H24ClF2NO3

>  <MolWeight> (1,057)
435.8913664

>  <Cat> (1,057)
S8756

>  <Name> (1,057)
XRK3F2

>  <Synonyms> (1,057)
N/A

>  <Target> (1,057)
Others

>  <Form> (1,057)
Free Base

>  <CAS> (1,057)
No CAS

>  <URL> (1,057)
http://www.selleckchem.com/products/xrk3f2.html

$$$$
S9016 Dipsacoside B.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,058)
4283

>  <Formula> (1,058)
C53H86O22

>  <MolWeight> (1,058)
1075.23674

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S9016

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Dipsacoside B

>  <Form> (1,058)
free base

>  <CAS> (1,058)
33289-85-9

$$$$
S9020 Dihydrotanshinone I.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,059)
4284

>  <Formula> (1,059)
C18H14O3

>  <MolWeight> (1,059)
278.30196

>  <Cat> (1,059)
S9020

>  <Name> (1,059)
Dihydrotanshinone I

>  <Form> (1,059)
free base

>  <CAS> (1,059)
87205-99-0

$$$$
S9034 Isochlorogenic acid C.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,060)
4290

>  <Formula> (1,060)
C25H24O12

>  <MolWeight> (1,060)
516.45086

>  <Cat> (1,060)
S9034

>  <Name> (1,060)
Isochlorogenic acid C

>  <Form> (1,060)
free base

>  <CAS> (1,060)
57378-72-0

$$$$
S9052 Auraptene.cdx
csChFnd80/01212114072D

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.3382    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,061)
4298

>  <Formula> (1,061)
C19H22O3

>  <MolWeight> (1,061)
298.37618

>  <Cat> (1,061)
S9052

>  <Name> (1,061)
Auraptene

>  <Form> (1,061)
free base

>  <CAS> (1,061)
495-02-3

$$$$
S9057 Sinigrin.cdx
csChFnd80/01212114072D

 23 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,062)
4303

>  <Formula> (1,062)
C10H16KNO9S2

>  <MolWeight> (1,062)
397.46364

>  <Cat> (1,062)
S9057

>  <Name> (1,062)
Sinigrin

>  <Form> (1,062)
free base

>  <CAS> (1,062)
3952-98-5

$$$$
S9063 Harringtonine.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,068)
4324

>  <Formula> (1,068)
C53H90O22

>  <MolWeight> (1,068)
1079.2685

>  <Cat> (1,068)
S9079

>  <Name> (1,068)
Ginsenoside Rb2

>  <Form> (1,068)
free base

>  <CAS> (1,068)
11021-13-9

$$$$
S9081 Anemoside B4.cdx
csChFnd80/01212114072D

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2680-81-1

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S9099 Orientin.cdx
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csChFnd80/01212114072D

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28808-62-0

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S9109 1-Kestose.cdx
csChFnd80/01212114072D

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    7.4039    3.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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M  END
>  <Mol_ID> (1,086)
4369

>  <Formula> (1,086)
C15H24O10

>  <MolWeight> (1,086)
364.34506

>  <Cat> (1,086)
S9132

>  <Name> (1,086)
Harpagide

>  <Form> (1,086)
free base

>  <CAS> (1,086)
1835927

$$$$
S9133 Chicoric acid.cdx
csChFnd80/01212114072D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,087)
4370

>  <Formula> (1,087)
C22H18O12

>  <MolWeight> (1,087)
474.37112

>  <Cat> (1,087)
S9133

>  <Name> (1,087)
Chicoric acid

>  <Form> (1,087)
free base

>  <CAS> (1,087)
70831-56-0

$$$$
S9135 Artemisic acid.cdx
csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6390    3.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    4.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.0934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8293    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.3944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8293    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
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  9 15  1  0  0  0  0
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 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,088)
4372

>  <Formula> (1,088)
C15H22O2

>  <MolWeight> (1,088)
234.33398

>  <Cat> (1,088)
S9135

>  <Name> (1,088)
Artemisic acid

>  <Form> (1,088)
free base

>  <CAS> (1,088)
80286-58-4

$$$$
S9136 Neochlorogenic acid.cdx
csChFnd80/01212114072D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2119    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4202    3.4991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6279    4.1913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6284    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    6.3081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5172    7.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    7.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0521    4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8972    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1115    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6797    2.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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 13 14  1  0  0  0  0
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 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,089)
4373

>  <Formula> (1,089)
C16H18O9

>  <MolWeight> (1,089)
354.30872

>  <Cat> (1,089)
S9136

>  <Name> (1,089)
Neochlorogenic acid

>  <Form> (1,089)
free base

>  <CAS> (1,089)
906-33-2

$$$$
S9137 Erianin.cdx
csChFnd80/01212114072D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
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 13  2  1  0  0  0  0
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 14  3  1  0  0  0  0
  4  9  1  0  0  0  0
  7  4  2  0  0  0  0
 15  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 19  7  1  0  0  0  0
  7 10  1  0  0  0  0
 16  8  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 17 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 18 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,090)
4374

>  <Formula> (1,090)
C18H22O5

>  <MolWeight> (1,090)
318.36428

>  <Cat> (1,090)
S9137

>  <Name> (1,090)
Erianin

>  <Form> (1,090)
free base

>  <CAS> (1,090)
95041-90-0

$$$$
S9146 Anwuligan.cdx
csChFnd80/01212114072D

 24 26  0  0  0  0  0  0  0  0999 V2000
   12.1194    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4516    2.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4476    0.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2725    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2112    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    4.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6945    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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107534-93-0

$$$$
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csChFnd80/01212114072D

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free base

>  <CAS> (1,092)
13159-28-9

$$$$
S9154 Chelidonine.cdx
csChFnd80/01212114072D

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free base

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476-32-4

$$$$
S9158 Atractylon.cdx
csChFnd80/01212114072D

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free base

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6989-21-5

$$$$
S9163 Rhapontigenin.cdx
csChFnd80/01212114072D

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free base

>  <CAS> (1,095)
500-65-2

$$$$
S9167 Columbin.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,100)
4421

>  <Formula> (1,100)
C50H80N8O17

>  <MolWeight> (1,100)
1065.2136

>  <Cat> (1,100)
S9200

>  <Name> (1,100)
Pneumocandin B0

>  <Form> (1,100)
free base

>  <CAS> (1,100)
135575-42-7

$$$$
S9204 Oroxylin A.cdx
csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8591    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,101)
4422

>  <Formula> (1,101)
C16H12O5

>  <MolWeight> (1,101)
284.26348

>  <Cat> (1,101)
S9204

>  <Name> (1,101)
Oroxylin A

>  <Form> (1,101)
free base

>  <CAS> (1,101)
480-11-5

$$$$
S9222 Dipotassium glycyrrhizinate.cdx
csChFnd80/01212114072D

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>  <Name> (1,102)
Dipotassium glycyrrhizinate

>  <Form> (1,102)
free base

>  <CAS> (1,102)
68797-35-3

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/01212114072D

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>  <Name> (1,103)
Dehydroandrographolide Succinate

>  <Form> (1,103)
free base

>  <CAS> (1,103)
786593-06-4

$$$$
S9225 Santalol.cdx
csChFnd80/01212114072D

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Santalol

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free base

>  <CAS> (1,104)
11031-45-1

$$$$
S9226 Steviolbioside.cdx
csChFnd80/01212114072D

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>  <Formula> (1,105)
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>  <MolWeight> (1,105)
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    6.0783    5.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    7.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270    4.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
4465

>  <Formula> (1,111)
C18H18O6

>  <MolWeight> (1,111)
330.33192

>  <Cat> (1,111)
S9257

>  <Name> (1,111)
Acetylshikonin

>  <Form> (1,111)
free base

>  <CAS> (1,111)
24502-78-1

$$$$
S9259 Lithospermic acid.cdx
csChFnd80/01212114072D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.9111    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970    3.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9111    2.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0922    2.7868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7468    5.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2947    1.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    5.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4922    2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1198    5.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8235    6.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7068    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2048    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725    7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6407    4.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6371    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    8.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6829    8.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3492    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3368    5.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    7.6992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.7329    2.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    8.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    6.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    7.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573    5.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    5.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    6.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    8.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    6.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    4.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
4467

>  <Formula> (1,112)
C27H22O12

>  <MolWeight> (1,112)
538.45638

>  <Cat> (1,112)
S9259

>  <Name> (1,112)
Lithospermic acid

>  <Form> (1,112)
free base

>  <CAS> (1,112)
28831-65-4

$$$$
S9274 Isochlorogenic acid B.cdx
csChFnd80/01212114072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.2811    4.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4914    3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    4.2037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7124    5.6037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5021    6.3112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2854    5.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9032    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283    5.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021    7.7112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    2.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    6.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9248    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1372    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    8.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5621    8.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745    7.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9868    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9913    9.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812   10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5665    9.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2038   10.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1993    7.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3410    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5534    4.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1286    5.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7659    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1864    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1907    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3988    1.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  6  0  0  0
  5 10  1  1  0  0  0
  1 11  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 20 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 17  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 28 30  1  0  0  0  0
 25 26  1  0  0  0  0
  3 25  1  6  0  0  0
M  END
>  <Mol_ID> (1,113)
4474

>  <Formula> (1,113)
C25H24O12

>  <MolWeight> (1,113)
516.45086

>  <Cat> (1,113)
S9274

>  <Name> (1,113)
Isochlorogenic acid B

>  <Form> (1,113)
free base

>  <CAS> (1,113)
14534-61-3

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/01212114072D

 25 26  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,114)
4480

>  <Formula> (1,114)
C20H18O5

>  <MolWeight> (1,114)
338.35392

>  <Cat> (1,114)
S9280

>  <Name> (1,114)
Demethoxycurcumin

>  <Form> (1,114)
free base

>  <CAS> (1,114)
22608-11-3

$$$$
S9282 Isochlorogenic acid A.cdx
csChFnd80/01212114072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    9.6993    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    5.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.4881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    6.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.3881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    5.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    1.3156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4908    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    3.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 17 25  1  0  0  0  0
 27 14  1  0  0  0  0
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 31 32  2  0  0  0  0
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M  END
>  <Mol_ID> (1,124)
4509

>  <Formula> (1,124)
C29H36O15

>  <MolWeight> (1,124)
624.58714

>  <Cat> (1,124)
S9317

>  <Name> (1,124)
Forsythoside A

>  <Form> (1,124)
free base

>  <CAS> (1,124)
79916-77-1

$$$$
S5399 Chlorprothixene hydrochloride.cdx
csChFnd80/01212114072D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 20  2  0  0  0  0
  7 20  1  0  0  0  0
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  3  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,125)
4522

>  <Formula> (1,125)
C18H19Cl2NS

>  <MolWeight> (1,125)
352.32116

>  <Cat> (1,125)
S5399

>  <Name> (1,125)
Chlorprothixene hydrochloride

>  <Target> (1,125)
AmpC Beta-Lactamase

>  <Form> (1,125)
free base

>  <CAS> (1,125)
6469-93-8

>  <URL> (1,125)
http://selleckchem.com/products/.html

$$$$
S5531 Doripenem.cdx
csChFnd80/01212114072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.1569    2.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  1  0  0  0
 17 12  1  1  0  0  0
 17 18  1  0  0  0  0
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 23 24  1  0  0  0  0
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 24 26  2  0  0  0  0
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M  END
>  <Mol_ID> (1,126)
4525

>  <Formula> (1,126)
C15H24N4O6S2

>  <MolWeight> (1,126)
420.50426

>  <Cat> (1,126)
S5531

>  <Name> (1,126)
Doripenem

>  <Target> (1,126)
Bacterial

>  <Form> (1,126)
free base

>  <CAS> (1,126)
148016-81-3

>  <URL> (1,126)
http://selleckchem.com/products/.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/01212114072D

 93 92  0  0  0  0  0  0  0  0999 V2000
   10.9038   16.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156   17.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1633   18.3469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3718   17.6238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3517   16.2312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
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4526

>  <Formula> (1,127)
C36H84N10O38S5

>  <MolWeight> (1,127)
1425.42136

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S5533

>  <Name> (1,127)
Tobramycin sulfate

>  <Form> (1,127)
free base

>  <CAS> (1,127)
79645-27-5

$$$$
S5591 Ectoine.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,128)
4528

>  <Formula> (1,128)
C6H10N2O2

>  <MolWeight> (1,128)
142.1558

>  <Cat> (1,128)
S5591

>  <Name> (1,128)
Ectoine

>  <Form> (1,128)
free base

>  <CAS> (1,128)
96702-03-3

$$$$
S5278 Tedizolid.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,129)
4531

>  <Formula> (1,129)
C17H15FN6O3

>  <MolWeight> (1,129)
370.3378032

>  <Cat> (1,129)
S5278

>  <Name> (1,129)
Tedizolid

>  <Target> (1,129)
Bacterial

>  <CAS> (1,129)
856866-72-3

>  <URL> (1,129)
http://selleckchem.com/products/.html

$$$$
S5532 Erythromycin estolate.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,130)
4534

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Erythromycin estolate

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ABCB11

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free base

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3521-62-8

>  <URL> (1,130)
http://selleckchem.com/products/.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,131)
4535

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C21H24FN3O4

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S5535

>  <Name> (1,131)
 Moxifloxacin

>  <Form> (1,131)
free base

>  <CAS> (1,131)
151096-09-2

$$$$
S5054 Rifamycin sodium salt.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,132)
4543

>  <Formula> (1,132)
C37H46NNaO12

>  <MolWeight> (1,132)
719.75041

>  <Cat> (1,132)
S5054

>  <Name> (1,132)
Rifamycin sodium salt

>  <Target> (1,132)
Others

>  <CAS> (1,132)
14897-39-3

>  <URL> (1,132)
http://selleckchem.com/products/.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,133)
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>  <Formula> (1,133)
C17H19F2N3O3

>  <MolWeight> (1,133)
351.3478664

>  <Cat> (1,133)
S5491

>  <Name> (1,133)
Lomefloxacin

>  <Target> (1,133)
Bacterial

>  <Form> (1,133)
free base

>  <CAS> (1,133)
98079-51-7

>  <URL> (1,133)
http://selleckchem.com/products/.html

$$$$
S5505 2'-deoxyuridine.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,134)
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>  <Formula> (1,134)
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S5505

>  <Name> (1,134)
2'-deoxyuridine

>  <Target> (1,134)
kinase

>  <CAS> (1,134)
951-78-0

>  <URL> (1,134)
http://selleckchem.com/products/.html

$$$$
S5700 Phthalylsulfathiazole.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,135)
4552

>  <Formula> (1,135)
C17H13N3O5S2

>  <MolWeight> (1,135)
403.43222

>  <Cat> (1,135)
S5700

>  <Name> (1,135)
Phthalylsulfathiazole

>  <Target> (1,135)
Bacterial

>  <Form> (1,135)
free base

>  <CAS> (1,135)
85-73-4

>  <URL> (1,135)
http://selleckchem.com/products/.html

$$$$
S5287 Tiletamine Hydrochloride.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,136)
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>  <Formula> (1,136)
C12H18ClNOS

>  <MolWeight> (1,136)
259.79542

>  <Cat> (1,136)
S5287

>  <Name> (1,136)
Tiletamine Hydrochloride

>  <Target> (1,136)
ER-alpha

>  <CAS> (1,136)
14176-50-2

>  <URL> (1,136)
http://selleckchem.com/products/.html

$$$$
S5397 Chlorhexidine.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,137)
4562

>  <Formula> (1,137)
C22H30Cl2N10

>  <MolWeight> (1,137)
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>  <Cat> (1,137)
S5397

>  <Name> (1,137)
Chlorhexidine

>  <Target> (1,137)
Bacterial

>  <Form> (1,137)
free base

>  <CAS> (1,137)
55-56-1

>  <URL> (1,137)
http://selleckchem.com/products/.html

$$$$
S5450 Sofalcone.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,138)
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>  <Formula> (1,138)
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>  <MolWeight> (1,138)
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>  <Cat> (1,138)
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>  <Name> (1,138)
Sofalcone

>  <Target> (1,138)
Autophagy

>  <Form> (1,138)
free base

>  <CAS> (1,138)
64506-49-6

>  <URL> (1,138)
http://selleckchem.com/products/.html

$$$$
S5475 Novaluron.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,139)
4571

>  <Formula> (1,139)
C17H9ClF8N2O4

>  <MolWeight> (1,139)
492.7045856

>  <Cat> (1,139)
S5475

>  <Name> (1,139)
Novaluron

>  <Target> (1,139)
Others

>  <Form> (1,139)
free base

>  <CAS> (1,139)
116714-46-6

>  <URL> (1,139)
http://selleckchem.com/products/.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,140)
4572

>  <Formula> (1,140)
C25H26N9NaO8S2

>  <MolWeight> (1,140)
667.64921

>  <Cat> (1,140)
S5487

>  <Name> (1,140)
Cefoperazone sodium

>  <Target> (1,140)
PPARd

>  <Form> (1,140)
free base

>  <CAS> (1,140)
62893-20-3

>  <URL> (1,140)
http://selleckchem.com/products/.html

$$$$
S3623 Ceftibuten (dihydrate).cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,141)
4574

>  <Formula> (1,141)
C15H18N4O8S2

>  <MolWeight> (1,141)
446.45542

>  <Cat> (1,141)
S3623

>  <Name> (1,141)
Ceftibuten (dihydrate)

>  <Synonyms> (1,141)
Sch-39720 dihydrate

>  <Target> (1,141)
Anti-infection

>  <CAS> (1,141)
118081-34-8

>  <URL> (1,141)
http://selleckchem.com/products/.html

$$$$
S5546 Sulfacetamide.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,142)
4576

>  <Formula> (1,142)
C8H10N2O3S

>  <MolWeight> (1,142)
214.2416

>  <Cat> (1,142)
S5546

>  <Name> (1,142)
Sulfacetamide

>  <Target> (1,142)
Bacterial

>  <Form> (1,142)
free base

>  <CAS> (1,142)
144-80-9

>  <URL> (1,142)
http://selleckchem.com/products/.html

$$$$
S5601 Balofloxacin Dihydrate.cdx
csChFnd80/01212114072D

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Balofloxacin Dihydrate

>  <Target> (1,143)
PPARD

>  <Form> (1,143)
free base

>  <CAS> (1,143)
151060-21-8

>  <URL> (1,143)
http://selleckchem.com/products/.html

$$$$
S5637 Cefotiam Hexetil Hydrochloride.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,144)
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>  <Formula> (1,144)
C27H39Cl2N9O7S3

>  <MolWeight> (1,144)
768.75566

>  <Cat> (1,144)
S5637

>  <Name> (1,144)
Cefotiam Hexetil Hydrochloride

>  <Target> (1,144)
Others

>  <Form> (1,144)
free base

>  <CAS> (1,144)
95789-30-3

>  <URL> (1,144)
http://selleckchem.com/products/.html

$$$$
S5638 Cefozopran hydrochloride.cdx
csChFnd80/01212114072D

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>  <Mol_ID> (1,145)
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>  <Formula> (1,145)
C19H18ClN9O5S2

>  <MolWeight> (1,145)
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>  <Cat> (1,145)
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>  <Name> (1,145)
Cefozopran hydrochloride

>  <Target> (1,145)
Others

>  <Form> (1,145)
free base

>  <CAS> (1,145)
113981-44-5

>  <URL> (1,145)
http://selleckchem.com/products/.html

$$$$
S9046 Berberine.cdx
csChFnd80/01212114072D

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>  <Formula> (1,146)
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>  <MolWeight> (1,146)
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>  <Cat> (1,146)
S9046

>  <Name> (1,146)
Berberine

>  <Form> (1,146)
free base

>  <CAS> (1,146)
2086-83-1

$$$$
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csChFnd80/01212114072D

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88671-89-0

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2447-54-3

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112246-15-8

$$$$
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174022-42-5

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csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,151)
4614

>  <Formula> (1,151)
C21H20O11

>  <MolWeight> (1,151)
448.3769

>  <Cat> (1,151)
S9018

>  <Name> (1,151)
Luteoloside

>  <Form> (1,151)
free base

>  <CAS> (1,151)
1268798

$$$$
S9040 Maslinic acid.cdx
csChFnd80/01212114072D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,152)
4618

>  <Formula> (1,152)
C30H48O4

>  <MolWeight> (1,152)
472.69972

>  <Cat> (1,152)
S9040

>  <Name> (1,152)
Maslinic acid

>  <Form> (1,152)
free base

>  <CAS> (1,152)
4373-41-5

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/01212114072D

  7  5  0  0  0  0  0  0  0  0999 V2000
    5.0035    1.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,153)
4621

>  <Formula> (1,153)
C3H9NO3

>  <MolWeight> (1,153)
107.10846

>  <Cat> (1,153)
S5625

>  <Name> (1,153)
Ammonium lactate

>  <Target> (1,153)
Nucleoprotein (Rift valley fever virus (STRA

>  <Form> (1,153)
free base

>  <CAS> (1,153)
515-98-0

>  <URL> (1,153)
http://selleckchem.com/products/.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/01212114072D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9605    4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    4.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5915    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,154)
4627

>  <Formula> (1,154)
C13H22N4O3S

>  <MolWeight> (1,154)
314.40378

>  <Cat> (1,154)
S5662

>  <Name> (1,154)
Ranitidine

>  <Target> (1,154)
Histamine Receptor

>  <Form> (1,154)
free base

>  <CAS> (1,154)
66357-35-5

>  <URL> (1,154)
http://selleckchem.com/products/.html

$$$$
S5724 Dichlorophene.cdx
csChFnd80/01212114072D

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    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,155)
4629

>  <Formula> (1,155)
C13H10Cl2O2

>  <MolWeight> (1,155)
269.1233

>  <Cat> (1,155)
S5724

>  <Name> (1,155)
Dichlorophene

>  <Target> (1,155)
VDR

>  <Form> (1,155)
free base

>  <CAS> (1,155)
97-23-4

>  <URL> (1,155)
http://selleckchem.com/products/.html

$$$$
S5732 Sebacic acid.cdx
csChFnd80/01212114072D

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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,156)
4631

>  <Formula> (1,156)
C10H18O4

>  <MolWeight> (1,156)
202.24752

>  <Cat> (1,156)
S5732

>  <Name> (1,156)
Sebacic acid

>  <Target> (1,156)
Others

>  <Form> (1,156)
free base

>  <CAS> (1,156)
111-20-6

>  <URL> (1,156)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,157)
4633

>  <Formula> (1,157)
C18H16O5

>  <MolWeight> (1,157)
312.31664

>  <Cat> (1,157)
S9328

>  <Name> (1,157)
5,6,7-Trimethoxyflavone

>  <Form> (1,157)
free base

>  <CAS> (1,157)
973-67-1

$$$$
S9341 3,4-Dimethoxycinnamic acid.cdx
csChFnd80/01212114072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,158)
4635

>  <Formula> (1,158)
C11H12O4

>  <MolWeight> (1,158)
208.21058

>  <Cat> (1,158)
S9341

>  <Name> (1,158)
3,4-Dimethoxycinnamic acid

>  <Form> (1,158)
free base

>  <CAS> (1,158)
2316-26-9

$$$$
S9342 1,4-Naphthoquinone.cdx
csChFnd80/01212114072D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4236    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    5.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,159)
4636

>  <Formula> (1,159)
C10H6O2

>  <MolWeight> (1,159)
158.15344

>  <Cat> (1,159)
S9342

>  <Name> (1,159)
1,4-Naphthoquinone

>  <Form> (1,159)
free base

>  <CAS> (1,159)
130-15-4

$$$$
S9344 DL-Methionine.cdx
csChFnd80/01212114072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,160)
4637

>  <Formula> (1,160)
C5H11NO2S

>  <MolWeight> (1,160)
149.21134

>  <Cat> (1,160)
S9344

>  <Name> (1,160)
DL-Methionine

>  <Form> (1,160)
free base

>  <CAS> (1,160)
59-51-8

$$$$
S9377 Eugenyl acetate.cdx
csChFnd80/01212114072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6461    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0441    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    4.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7123    4.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,161)
4645

>  <Formula> (1,161)
C12H14O3

>  <MolWeight> (1,161)
206.23776

>  <Cat> (1,161)
S9377

>  <Name> (1,161)
Eugenyl acetate

>  <Form> (1,161)
free base

>  <CAS> (1,161)
93-28-7

$$$$
S9338 Octyl gallate.cdx
csChFnd80/01212114072D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6508    3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    3.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633    5.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0114    4.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    4.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7124    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9261    3.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3510    3.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621    4.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,162)
4653

>  <Formula> (1,162)
C15H22O5

>  <MolWeight> (1,162)
282.33218

>  <Cat> (1,162)
S9338

>  <Name> (1,162)
Octyl gallate

>  <Form> (1,162)
free base

>  <CAS> (1,162)
1034-01-1

$$$$
S9372 Ethyl palmitate.cdx
csChFnd80/01212114072D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  6  9  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,163)
4655

>  <Formula> (1,163)
C18H36O2

>  <MolWeight> (1,163)
284.47724

>  <Cat> (1,163)
S9372

>  <Name> (1,163)
Ethyl palmitate

>  <Target> (1,163)
Others

>  <Form> (1,163)
free base

>  <CAS> (1,163)
628-97-7

$$$$
S9380 5,7-Dihydroxy-4-methylcoumarin.cdx
csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,164)
4656

>  <Formula> (1,164)
C10H8O4

>  <MolWeight> (1,164)
192.16812

>  <Cat> (1,164)
S9380

>  <Name> (1,164)
5,7-Dihydroxy-4-methylcoumarin

>  <Form> (1,164)
free base

>  <CAS> (1,164)
2107-76-8

$$$$
S9383 Methyl palmitate.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,165)
4658

>  <Formula> (1,165)
C17H34O2

>  <MolWeight> (1,165)
270.45066

>  <Cat> (1,165)
S9383

>  <Name> (1,165)
Methyl palmitate

>  <Target> (1,165)
Others

>  <Form> (1,165)
free base

>  <CAS> (1,165)
112-39-0

$$$$
S5652 Elbasvir.cdx
csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,166)
4671

>  <Formula> (1,166)
C49H55N9O7

>  <MolWeight> (1,166)
882.0171

>  <Cat> (1,166)
S5652

>  <Name> (1,166)
Elbasvir

>  <Synonyms> (1,166)
MK8742

>  <Target> (1,166)
HCV Protease

>  <Form> (1,166)
free base

>  <CAS> (1,166)
1370468-36-2

>  <URL> (1,166)
http://selleckchem.com/products/elbasvir.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/01212114072D

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 30 16  2  0  0  0  0
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 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,167)
4674

>  <Formula> (1,167)
C22H24N3NaO7S

>  <MolWeight> (1,167)
497.49663

>  <Cat> (1,167)
S5657

>  <Name> (1,167)
Ertapenem sodium

>  <Synonyms> (1,167)
MK826

>  <Target> (1,167)
Anti-infection

>  <Form> (1,167)
sodium salt

>  <CAS> (1,167)
153773-82-1

>  <URL> (1,167)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5711 Deracoxib.cdx
csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,168)
4680

>  <Formula> (1,168)
C17H14F3N3O3S

>  <MolWeight> (1,168)
397.3715696

>  <Cat> (1,168)
S5711

>  <Name> (1,168)
Deracoxib

>  <Synonyms> (1,168)
SC-046

>  <Target> (1,168)
COX

>  <Form> (1,168)
free base

>  <CAS> (1,168)
169590-41-4 

>  <URL> (1,168)
http://selleckchem.com/products/deracoxib.html

$$$$

csChFnd80/01212114072D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.2653    5.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 10 17  2  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 22 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,169)
4692

>  <Formula> (1,169)
C21H20FN3O6S

>  <MolWeight> (1,169)
461.4634032

>  <Cat> (1,169)
S2071

>  <Name> (1,169)
Prulifloxacin (NM441, AF 3013)

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
Others

>  <Form> (1,169)
Free Base

>  <CAS> (1,169)
123447-62-1

>  <URL> (1,169)
http://www.selleckchem.com/products/prulifloxacin-pruvel.html

$$$$

csChFnd80/01212114072D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.1250    3.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,170)
4695

>  <Formula> (1,170)
C20H34AuO9PS

>  <MolWeight> (1,170)
678.483871

>  <Cat> (1,170)
S4307

>  <Name> (1,170)
Auranofin

>  <Synonyms> (1,170)
SKF39162

>  <Target> (1,170)
Others

>  <Form> (1,170)
Free Base

>  <CAS> (1,170)
34031-32-8

>  <URL> (1,170)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,171)
4697

>  <Formula> (1,171)
C17H18Cl2FN3O3

>  <MolWeight> (1,171)
402.2475232

>  <Cat> (1,171)
S4315

>  <Name> (1,171)
Clinafoxacin HCl

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Others

>  <Form> (1,171)
Hydrochloride

>  <CAS> (1,171)
105956-99-8

>  <URL> (1,171)
http://www.selleckchem.com/products/clinafoxacin-hcl.html

$$$$

csChFnd80/01212114072D

 49 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,172)
4702

>  <Formula> (1,172)
C29H27ClN2O14S

>  <MolWeight> (1,172)
695.04768

>  <Cat> (1,172)
S4331

>  <Name> (1,172)
Meclocycline Sulfosalicylate 

>  <Synonyms> (1,172)
N/A

>  <Target> (1,172)
Others

>  <Form> (1,172)
sulfosalicylate

>  <CAS> (1,172)
73816-42-9

>  <URL> (1,172)
http://www.selleckchem.com/products/meclocycline-sulfosalicylate.html

$$$$

csChFnd80/01212114072D

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108109  1  0  0  0  0
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107111  1  0  0  0  0
111112  2  0  0  0  0
111113  1  0  0  0  0
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114115  2  0  0  0  0
115116  1  0  0  0  0
114  4  1  0  0  0  0
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117118  2  0  0  0  0
  2117  1  0  0  0  0
M  END
>  <Mol_ID> (1,173)
4706

>  <Formula> (1,173)
C72H85N19O18S5

>  <MolWeight> (1,173)
1664.8868

>  <Cat> (1,173)
S4354

>  <Name> (1,173)
Thiostrepton

>  <Synonyms> (1,173)
Alaninamide, Bryamycin, Thiactin

>  <Target> (1,173)
Others

>  <Form> (1,173)
Free Base

>  <CAS> (1,173)
1393-48-2

>  <URL> (1,173)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/01212114072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
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  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,174)
4717

>  <Formula> (1,174)
C9H7NO

>  <MolWeight> (1,174)
145.15798

>  <Cat> (1,174)
S4547

>  <Name> (1,174)
8-Hydroxyquinoline

>  <Synonyms> (1,174)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (1,174)
Anti-infection

>  <Form> (1,174)
Free Base

>  <CAS> (1,174)
148-24-3

>  <URL> (1,174)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/01212114072D

 56 58  0  0  0  0  0  0  0  0999 V2000
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    6.8919    3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 45 28  1  0  0  0  0
 45 51  1  1  0  0  0
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M  END
>  <Mol_ID> (1,175)
4732

>  <Formula> (1,175)
C40H76N2O12

>  <MolWeight> (1,175)
777.03764

>  <Cat> (1,175)
S5328

>  <Name> (1,175)
Gamithromycin

>  <Synonyms> (1,175)
ML-1709460

>  <Target> (1,175)
Anti-infection

>  <Form> (1,175)
Free Base

>  <CAS> (1,175)
145435-72-9

>  <URL> (1,175)
http://www.selleckchem.com/products/gamithromycin.html

$$$$

csChFnd80/01212114072D

 53 57  0  0  0  0  0  0  0  0999 V2000
   12.7774   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7774   10.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3805   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1021   12.0512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1200    9.7709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3703   10.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892   12.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9747   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145   12.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5266   13.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5581    8.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845    9.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435   12.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0071   10.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
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 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 26  1  1  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 36  1  0  0  0  0
 34 42  1  1  0  0  0
 35 40  2  0  0  0  0
 35 39  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 45 48  2  0  0  0  0
 46 49  1  0  0  0  0
 46 50  2  0  0  0  0
 46 51  2  0  0  0  0
 47 52  2  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (1,176)
4733

>  <Formula> (1,176)
C32H38N4O12S3

>  <MolWeight> (1,176)
766.85872

>  <Cat> (1,176)
S5406

>  <Name> (1,176)
Sultamicillin Tosylate

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
Anti-infection

>  <Form> (1,176)
Tosylate

>  <CAS> (1,176)
83105-70-8

>  <URL> (1,176)
http://www.selleckchem.com/products/sultamicillin-tosylate.html

$$$$

csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,177)
4737

>  <Formula> (1,177)
C12H12ClN

>  <MolWeight> (1,177)
205.68338

>  <Cat> (1,177)
S5604

>  <Name> (1,177)
Diphenylamine Hydrochloride

>  <Synonyms> (1,177)
N-Phenylbenzenamine, Anilinobenzene, C.I. 10355

>  <Target> (1,177)
Others

>  <Form> (1,177)
Hydrochloride

>  <CAS> (1,177)
537-67-7

>  <URL> (1,177)
http://www.selleckchem.com/products/diphenylamine-hydrochloride.html

$$$$

csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,178)
4742

>  <Formula> (1,178)
C17H18N3NaO3S

>  <MolWeight> (1,178)
367.39789

>  <Cat> (1,178)
S5658

>  <Name> (1,178)
Omeprazole Sodium

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
Proton Pump

>  <Form> (1,178)
Sodium Salt

>  <CAS> (1,178)
95510-70-6

>  <URL> (1,178)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
4753

>  <Formula> (1,179)
C15H14O3

>  <MolWeight> (1,179)
242.26986

>  <Cat> (1,179)
S5684

>  <Name> (1,179)
Lapachol

>  <Synonyms> (1,179)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (1,179)
Anti-infection

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
84-79-7

>  <URL> (1,179)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/01212114072D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,180)
4755

>  <Formula> (1,180)
C15H8N2O2

>  <MolWeight> (1,180)
248.23622

>  <Cat> (1,180)
S5686

>  <Name> (1,180)
Tryptanthrin

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
Immunology & Inflamm

>  <Form> (1,180)
Free Base

>  <CAS> (1,180)
13220-57-0

>  <URL> (1,180)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/01212114072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.8908    2.7245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    4.1706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2916    2.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0159    2.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2916    4.1706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0159    4.8861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724    2.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499    2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0159    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1662    5.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2499    4.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1611    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8931    4.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951    5.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8931    2.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    4.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951    6.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    4.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    7.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    2.6850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    3.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8782    8.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8908    5.4637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7483    0.0248    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  6  0  0  0
  3  7  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
4769

>  <Formula> (1,181)
C13H12N5NaO5S2

>  <MolWeight> (1,181)
405.38465

>  <Cat> (1,181)
S5719

>  <Name> (1,181)
Ceftizoxime sodium

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
Anti-infection

>  <Form> (1,181)
Sodium Salt

>  <CAS> (1,181)
68401-82-1

>  <URL> (1,181)
http://www.selleckchem.com/products/ceftizoxime-sodium.html

$$$$

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>  <Mol_ID> (1,182)
4770

>  <Formula> (1,182)
C38H46F4N6O9S

>  <MolWeight> (1,182)
838.8652528

>  <Cat> (1,182)
S5720

>  <Name> (1,182)
Glecaprevir

>  <Synonyms> (1,182)
N/A

>  <Target> (1,182)
HCV Protease

>  <Form> (1,182)
Free Base

>  <CAS> (1,182)
1365970-03-1

>  <URL> (1,182)
http://www.selleckchem.com/products/glecaprevir.html

$$$$

csChFnd80/01212114072D

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>  <Mol_ID> (1,183)
4772

>  <Formula> (1,183)
C36H32N2O7

>  <MolWeight> (1,183)
604.64848

>  <Cat> (1,183)
S5722

>  <Name> (1,183)
Oxantel Pamoate

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Anti-infection

>  <Form> (1,183)
pamoate salt

>  <CAS> (1,183)
68813-55-8

>  <URL> (1,183)
http://www.selleckchem.com/products/oxantel-pamoate.html

$$$$

csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,184)
4777

>  <Formula> (1,184)
C48H56N6O8S2

>  <MolWeight> (1,184)
909.12364

>  <Cat> (1,184)
S5736

>  <Name> (1,184)
Benzathine penicilline

>  <Synonyms> (1,184)
benzathine penicillin G

>  <Target> (1,184)
Anti-infection

>  <Form> (1,184)
Free Base

>  <CAS> (1,184)
1538-09-6 

>  <URL> (1,184)
http://www.selleckchem.com/products/benzathine-penicilline.html

$$$$

csChFnd80/01212114072D

 62 65  0  0  0  0  0  0  0  0999 V2000
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 49 55  1  1  0  0  0
 27 19  1  0  0  0  0
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 22 57  1  6  0  0  0
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 59 60  2  0  0  0  0
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 34 62  1  6  0  0  0
M  END
>  <Mol_ID> (1,185)
4784

>  <Formula> (1,185)
C43H74N2O14

>  <MolWeight> (1,185)
843.05266

>  <Cat> (1,185)
S5744

>  <Name> (1,185)
Spiramycin I

>  <Synonyms> (1,185)
foromacidin A

>  <Target> (1,185)
Anti-infection

>  <Form> (1,185)
Free Base

>  <CAS> (1,185)
24916-50-5

>  <URL> (1,185)
http://www.selleckchem.com/products/spiramycin-i.html

$$$$

csChFnd80/01212114072D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.0663    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,186)
4786

>  <Formula> (1,186)
C16H22N2O6S

>  <MolWeight> (1,186)
370.42068

>  <Cat> (1,186)
S5747

>  <Name> (1,186)
Morantel tartrate

>  <Synonyms> (1,186)
CP-12009-18 tartrate, UK 296418 tartrate

>  <Target> (1,186)
AChR

>  <Form> (1,186)
tartrate

>  <CAS> (1,186)
26155-31-7

>  <URL> (1,186)
http://www.selleckchem.com/products/morantel-tartrate.html

$$$$

csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    7.6806    2.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6975    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7844    1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,187)
4791

>  <Formula> (1,187)
C12H12N2

>  <MolWeight> (1,187)
184.23708

>  <Cat> (1,187)
S5752

>  <Name> (1,187)
Abametapir

>  <Synonyms> (1,187)
HA-44, BRN 0123183

>  <Target> (1,187)
Others

>  <Form> (1,187)
Free Base

>  <CAS> (1,187)
1762-34-1

>  <URL> (1,187)
http://www.selleckchem.com/products/abametapir.html

$$$$

csChFnd80/01212114072D

 31 33  0  0  0  0  0  0  0  0999 V2000
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    3.2722    5.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,188)
4793

>  <Formula> (1,188)
C16H20N7O6PS

>  <MolWeight> (1,188)
469.412061

>  <Cat> (1,188)
S5754

>  <Name> (1,188)
Baricitinib phosphate

>  <Synonyms> (1,188)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (1,188)
JAK

>  <Form> (1,188)
phosphate

>  <CAS> (1,188)
1187595-84-1

>  <URL> (1,188)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,189)
4796

>  <Formula> (1,189)
C10H12O2

>  <MolWeight> (1,189)
164.20108

>  <Cat> (1,189)
S5757

>  <Name> (1,189)
Isoeugenol

>  <Synonyms> (1,189)
4-Propenylguaiacol

>  <Target> (1,189)
Anti-infection

>  <Form> (1,189)
Free Base

>  <CAS> (1,189)
97-54-1

>  <URL> (1,189)
http://www.selleckchem.com/products/isoeugenol.html

$$$$

csChFnd80/01212114072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,190)
4800

>  <Formula> (1,190)
C6H8O7

>  <MolWeight> (1,190)
192.12352

>  <Cat> (1,190)
S5761

>  <Name> (1,190)
Citric acid

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
Others

>  <Form> (1,190)
Free Base

>  <CAS> (1,190)
77-92-9

>  <URL> (1,190)
http://www.selleckchem.com/products/citric-acid.html

$$$$

csChFnd80/01212114072D

 16 18  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 13 15  1  0  0  0  0
 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,191)
4813

>  <Formula> (1,191)
C13H11N3

>  <MolWeight> (1,191)
209.24654

>  <Cat> (1,191)
S5776

>  <Name> (1,191)
Proflavine

>  <Synonyms> (1,191)
3,6-Diaminoacridine

>  <Target> (1,191)
Anti-infection

>  <Form> (1,191)
Free Base

>  <CAS> (1,191)
92-62-6

>  <URL> (1,191)
http://www.selleckchem.com/products/proflavine.html

$$$$

csChFnd80/01212114072D

102111  0  0  0  0  0  0  0  0999 V2000
    9.2479   14.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2479   12.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5205   14.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0559   14.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7835   12.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7835   16.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5157   19.0127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.0862    7.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,192)
4820

>  <Formula> (1,192)
C66H75Cl2N9O24

>  <MolWeight> (1,192)
1449.2536

>  <Cat> (1,192)
S5784

>  <Name> (1,192)
Vancomycin

>  <Synonyms> (1,192)
N/A

>  <Target> (1,192)
Anti-infection

>  <Form> (1,192)
Free Base

>  <CAS> (1,192)
1404-90-6

>  <URL> (1,192)
http://www.selleckchem.com/products/vancomycin.html

$$$$

csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,193)
4841

>  <Formula> (1,193)
C75H70N6O6

>  <MolWeight> (1,193)
1151.3949

>  <Cat> (1,193)
S5816

>  <Name> (1,193)
pyrvinium

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
Anti-infection

>  <Form> (1,193)
Free Base

>  <CAS> (1,193)
3546-41-6

>  <URL> (1,193)
http://www.selleckchem.com/products/pyrvinium.html

$$$$

csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,194)
4844

>  <Formula> (1,194)
C25H29N3O3

>  <MolWeight> (1,194)
419.51606

>  <Cat> (1,194)
S5819

>  <Name> (1,194)
MRE-269(ACT-333679) 

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
Immunology & Inflamm

>  <Form> (1,194)
Free Base

>  <CAS> (1,194)
475085-57-5

>  <URL> (1,194)
http://www.selleckchem.com/products/mre-269-act-333679.html

$$$$

csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,195)
4854

>  <Formula> (1,195)
C17H34O4

>  <MolWeight> (1,195)
302.44946

>  <Cat> (1,195)
S5829

>  <Name> (1,195)
Monomyristin

>  <Synonyms> (1,195)
Glyceryl myristate; 2,3-Dihydroxypropyl tetradecanoate

>  <Target> (1,195)
Anti-infection

>  <Form> (1,195)
Free Base

>  <CAS> (1,195)
589-68-4

>  <URL> (1,195)
http://www.selleckchem.com/products/monomyristin.html

$$$$

csChFnd80/01212114072D

  8  8  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,196)
4857

>  <Formula> (1,196)
C5H5NO2

>  <MolWeight> (1,196)
111.0987

>  <Cat> (1,196)
S5832

>  <Name> (1,196)
Pyrrole-2-carboxylic acid

>  <Synonyms> (1,196)
2-Pyrrolecarboxylic acid

>  <Target> (1,196)
Others

>  <Form> (1,196)
Free Base

>  <CAS> (1,196)
634-97-9

>  <URL> (1,196)
http://www.selleckchem.com/products/pyrrole-2-carboxylic-acid.html

$$$$

csChFnd80/01212114072D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,197)
4860

>  <Formula> (1,197)
C24H24N4O

>  <MolWeight> (1,197)
384.47356

>  <Cat> (1,197)
S8775

>  <Name> (1,197)
HS-1371

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Serine/threonin kina

>  <Form> (1,197)
Free Base

>  <CAS> (1,197)
2158197-70-5

>  <URL> (1,197)
http://www.selleckchem.com/products/hs-1371.html

$$$$

csChFnd80/01212114072D

 13 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,198)
4878

>  <Formula> (1,198)
C11H20O2

>  <MolWeight> (1,198)
184.2753

>  <Cat> (1,198)
S9452

>  <Name> (1,198)
10-Undecenoic acid

>  <Synonyms> (1,198)
N/A

>  <Target> (1,198)
Others

>  <Form> (1,198)
Free Base

>  <CAS> (1,198)
112-38-9

>  <URL> (1,198)
http://www.selleckchem.com/products/10-undecenoic-acid.html

$$$$

csChFnd80/01212114072D

 13 12  0  0  0  0  0  0  0  0999 V2000
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,199)
4879

>  <Formula> (1,199)
C11H22O2

>  <MolWeight> (1,199)
186.29118

>  <Cat> (1,199)
S9454

>  <Name> (1,199)
Undecanoic acid

>  <Synonyms> (1,199)
Undecylic acid

>  <Target> (1,199)
Others

>  <Form> (1,199)
Free Base

>  <CAS> (1,199)
112-37-8

>  <URL> (1,199)
http://www.selleckchem.com/products/undecanoic-acid.html

$$$$

csChFnd80/01212114072D

 44 48  0  0  0  0  0  0  0  0999 V2000
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    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  7 21  1  0  0  0  0
  5 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  6  0  0  0
 32 30  1  1  0  0  0
 26 30  1  6  0  0  0
 41 42  1  0  0  0  0
 29 41  1  1  0  0  0
 28 43  1  6  0  0  0
 27 44  1  1  0  0  0
 23 25  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
4880

>  <Formula> (1,200)
C28H32O16

>  <MolWeight> (1,200)
624.54408

>  <Cat> (1,200)
S9455

>  <Name> (1,200)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Others

>  <Form> (1,200)
Free Base

>  <CAS> (1,200)
55033-90-4

>  <URL> (1,200)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.8768    1.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1836    2.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9823    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,201)
4888

>  <Formula> (1,201)
C15H21N5O3

>  <MolWeight> (1,201)
319.35894

>  <Cat> (1,201)
S9466

>  <Name> (1,201)
Methenamine Hippurate

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
N/A

>  <Form> (1,201)
Hippurate

>  <CAS> (1,201)
5714-73-8

>  <URL> (1,201)
N/A

$$$$

csChFnd80/01212114072D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 12  1  1  1  0  0  0
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 23 24  2  0  0  0  0
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 14 26  1  1  0  0  0
 13 27  1  1  0  0  0
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 18 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,202)
4895

>  <Formula> (1,202)
C17H26O11

>  <MolWeight> (1,202)
406.38174

>  <Cat> (1,202)
S9474

>  <Name> (1,202)
Acetylharpagide

>  <Synonyms> (1,202)
N/A

>  <Target> (1,202)
Immunology & Inflamm

>  <Form> (1,202)
Free Base

>  <CAS> (1,202)
6926-14-3

>  <URL> (1,202)
http://www.selleckchem.com/products/acetylharpagide.html

$$$$

csChFnd80/01212114072D

 24 27  0  0  0  0  0  0  0  0999 V2000
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 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,203)
4897

>  <Formula> (1,203)
C16H25NO2

>  <MolWeight> (1,203)
263.3752

>  <Cat> (1,203)
S9476

>  <Name> (1,203)
Dendrobine

>  <Form> (1,203)
Free Base

>  <CAS> (1,203)
2115-91-5

$$$$

csChFnd80/01212114072D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,204)
4904

>  <Formula> (1,204)
C24H28O7

>  <MolWeight> (1,204)
428.47492

>  <Cat> (1,204)
S9487

>  <Name> (1,204)
Praeruptorin C

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
Others

>  <Form> (1,204)
Free Base

>  <CAS> (1,204)
72463-77-5

>  <URL> (1,204)
http://www.selleckchem.com/products/praeruptorin-c.html

$$$$

csChFnd80/01212114072D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,205)
4908

>  <Formula> (1,205)
C30H48O6

>  <MolWeight> (1,205)
504.69852

>  <Cat> (1,205)
S9502

>  <Name> (1,205)
Madecassic acid

>  <Synonyms> (1,205)
Brahmic acid

>  <Target> (1,205)
Immunology & Inflamm

>  <Form> (1,205)
Free Base

>  <CAS> (1,205)
2438-80-4

>  <URL> (1,205)
http://www.selleckchem.com/products/madecassic-acid.html

$$$$

csChFnd80/01212114072D

 36 40  0  0  0  0  0  0  0  0999 V2000
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 13  3  1  0  0  0  0
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 17  4  1  0  0  0  0
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 14  7  1  0  0  0  0
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 16  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,206)
4909

>  <Formula> (1,206)
C30H46O3

>  <MolWeight> (1,206)
454.68444

>  <Cat> (1,206)
S9505

>  <Name> (1,206)
Oleanonic Acid

>  <Synonyms> (1,206)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (1,206)
Others

>  <Form> (1,206)
Free Base

>  <CAS> (1,206)
17990-42-0

>  <URL> (1,206)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/01212114072D

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  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,207)
4921

>  <Formula> (1,207)
C17H24BrNO4

>  <MolWeight> (1,207)
386.28076

>  <Cat> (1,207)
S9560

>  <Name> (1,207)
Anisodamine Hydrobromide

>  <Synonyms> (1,207)
6-Hydroxyhyoscyamine 

>  <Target> (1,207)
Immunology & Inflamm

>  <Form> (1,207)
Hydrobromide

>  <CAS> (1,207)
55449-49-5

>  <URL> (1,207)
http://www.selleckchem.com/products/anisodamine-hydrobromide.html

$$$$

csChFnd80/01212114072D

 50 53  0  0  0  0  0  0  0  0999 V2000
   14.7338    4.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5750    5.5671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0972    3.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8147    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8003    6.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3626    6.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7974    5.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5629    2.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1113    7.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    7.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6441    1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    8.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5685    8.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    9.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    7.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   10.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    8.3574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5503    9.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3466   11.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    7.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7198    9.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   10.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490   12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2953    8.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7728   11.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2953    9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    8.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    6.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    9.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    5.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    5.5219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477   10.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    9.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    2.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   10.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6343    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8344    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  2  0  0  0  0
 46 50  2  0  0  0  0
M  END
>  <Mol_ID> (1,208)
4925

>  <Formula> (1,208)
C36H49N5O8S

>  <MolWeight> (1,208)
711.86796

>  <Cat> (1,208)
S9567

>  <Name> (1,208)
Indinavir Sulfate

>  <Synonyms> (1,208)
Crixivan, L-735524, MK-639

>  <Target> (1,208)
HIV Protease

>  <Form> (1,208)
Sulfate

>  <CAS> (1,208)
157810-81-6

>  <URL> (1,208)
http://www.selleckchem.com/products/indinavir-sulfate.html

$$$$

csChFnd80/01212114072D

 25 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6314    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.1100    6.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    6.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,209)
4941

>  <Formula> (1,209)
C21H42ClNO2

>  <MolWeight> (1,209)
376.01668

>  <Cat> (1,209)
S6170

>  <Name> (1,209)
Benzyldodecyldimethylammonium Chloride Dihydrate

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
Others

>  <Form> (1,209)
Dihydrate

>  <CAS> (1,209)
147228-80-6

>  <URL> (1,209)
http://www.selleck.cn/products/benzyldodecyldimethylammonium-chloride-dihydrate.html

$$$$

csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,210)
4944

>  <Formula> (1,210)
C12H18O

>  <MolWeight> (1,210)
178.27072

>  <Cat> (1,210)
S6173

>  <Name> (1,210)
Amylmetacresol

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
Anti-infection

>  <Form> (1,210)
free base

>  <CAS> (1,210)
1300-94-3

>  <URL> (1,210)
http://www.selleck.cn/products/amylmetacresol.html

$$$$

csChFnd80/01212114072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.5964    2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.1284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4635    3.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9292    2.9005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3351    2.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,211)
4951

>  <Formula> (1,211)
C4H6N2O2

>  <MolWeight> (1,211)
114.10264

>  <Cat> (1,211)
S6184

>  <Name> (1,211)
N-Methylhydantoin

>  <Synonyms> (1,211)
1-Methylhydantoin, Dioxy-creatinine

>  <Target> (1,211)
Others

>  <Form> (1,211)
free base

>  <CAS> (1,211)
616-04-6

>  <URL> (1,211)
http://www.selleck.cn/products/n-methylhydantoin.html

$$$$

csChFnd80/01212114072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,212)
4952

>  <Formula> (1,212)
C20H32O2

>  <MolWeight> (1,212)
304.46688

>  <Cat> (1,212)
S6185

>  <Name> (1,212)
Arachidonic acid

>  <Synonyms> (1,212)
Arachidonate

>  <Target> (1,212)
Immunology & Inflamm

>  <Form> (1,212)
free base

>  <CAS> (1,212)
506-32-1

>  <URL> (1,212)
http://www.selleck.cn/products/arachidonic-acid.html

$$$$

csChFnd80/01212114072D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,213)
4964

>  <Formula> (1,213)
C4H8S

>  <MolWeight> (1,213)
88.17132

>  <Cat> (1,213)
S6204

>  <Name> (1,213)
Allyl Methyl Sulfide

>  <Synonyms> (1,213)
3-Methylthio-1-propene

>  <Target> (1,213)
Others

>  <Form> (1,213)
free base

>  <CAS> (1,213)
10152-76-8

>  <URL> (1,213)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,214)
4979

>  <Formula> (1,214)
C10H10O2

>  <MolWeight> (1,214)
162.1852

>  <Cat> (1,214)
S6221

>  <Name> (1,214)
Methyl cinnamate

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
Others

>  <Form> (1,214)
free base

>  <CAS> (1,214)
103-26-4

>  <URL> (1,214)
http://www.selleck.cn/products/methyl-cinnamate.html

$$$$

csChFnd80/01212114072D

  7  5  0  0  0  0  0  0  0  0999 V2000
    4.8476    1.3796    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,215)
4990

>  <Formula> (1,215)
C3H5NaO3

>  <MolWeight> (1,215)
112.05977

>  <Cat> (1,215)
S6010

>  <Name> (1,215)
Sodium L-lactate

>  <Synonyms> (1,215)
N/A

>  <Target> (1,215)
Others

>  <Form> (1,215)
free base

>  <CAS> (1,215)
867-56-1

>  <URL> (1,215)
http://www.selleck.cn/products/sodium-l-lactate.html

$$$$

csChFnd80/01212114072D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,216)
4991

>  <Formula> (1,216)
C2H5NO

>  <MolWeight> (1,216)
59.0672

>  <Cat> (1,216)
S6011

>  <Name> (1,216)
Acetamide

>  <Synonyms> (1,216)
ethanamide, Acetic acid amide

>  <Target> (1,216)
Others

>  <Form> (1,216)
free base

>  <CAS> (1,216)
60-35-5

>  <URL> (1,216)
http://www.selleck.cn/products/acetamide.html

$$$$

csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,217)
4993

>  <Formula> (1,217)
C9H10O3

>  <MolWeight> (1,217)
166.1739

>  <Cat> (1,217)
S6013

>  <Name> (1,217)
3-Methoxyphenylacetic acid

>  <Synonyms> (1,217)
m-Methoxyphenylacetic acid, P-Methoxyphenylacetic acid, Anisylacetic acid, m-OMePAA

>  <Target> (1,217)
Others

>  <Form> (1,217)
free base

>  <CAS> (1,217)
1798-09-0

>  <URL> (1,217)
http://www.selleck.cn/products/3-methoxyphenylacetic-acid.html

$$$$

csChFnd80/01212114072D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.8225    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7102    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    3.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3473    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7722    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9846    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4095    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6219    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8344    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0468    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2592    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4717    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6841    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8965    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1090    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3214    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    3.4979    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,218)
4995

>  <Formula> (1,218)
C25H46ClN

>  <MolWeight> (1,218)
396.09244

>  <Cat> (1,218)
S6015

>  <Name> (1,218)
Benzylcetyldimethylammonium chloride hydrate

>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
Others

>  <Form> (1,218)
hydrate

>  <CAS> (1,218)
122-18-9

>  <URL> (1,218)
http://www.selleck.cn/products/benzylcetyldimethylammonium-chloride-hydrate.html

$$$$

csChFnd80/01212114072D

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  2  7  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,219)
4998

>  <Formula> (1,219)
C12H10O

>  <MolWeight> (1,219)
170.2072

>  <Cat> (1,219)
S6019

>  <Name> (1,219)
2-Phenylphenol

>  <Synonyms> (1,219)
o-phenylphenol, 2-Biphenylol, 2-Hydroxybiphenyl, Orthophenyl phenol, o-Xenol, Orthoxenol

>  <Target> (1,219)
Anti-infection

>  <Form> (1,219)
free base

>  <CAS> (1,219)
90-43-7

>  <URL> (1,219)
http://www.selleck.cn/products/2-phenylphenol.html

$$$$

csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4050    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    2.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    4.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    4.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,220)
5006

>  <Formula> (1,220)
C7H6O4

>  <MolWeight> (1,220)
154.12014

>  <Cat> (1,220)
S6031

>  <Name> (1,220)
2,6-Dihydroxybenzoic acid

>  <Synonyms> (1,220)
¦Ã-resorcylic acid; 2-Carboxyresorcinol,;2,6-Resorcylic acid

>  <Target> (1,220)
Others

>  <Form> (1,220)
free base

>  <CAS> (1,220)
303-07-1

>  <URL> (1,220)
http://www.selleck.cn/products/2-6-dihydroxybenzoic-acid.html

$$$$

csChFnd80/01212114072D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,221)
5010

>  <Formula> (1,221)
C10H8O

>  <MolWeight> (1,221)
144.16992

>  <Cat> (1,221)
S6035

>  <Name> (1,221)
2-Naphthol

>  <Synonyms> (1,221)
2-Hydroxynaphthalene, 2-Naphthalenol, beta-Naphthol, Naphth-2-ol, ¦Â-naphthol

>  <Target> (1,221)
Others

>  <Form> (1,221)
free base

>  <CAS> (1,221)
135-19-3

>  <URL> (1,221)
http://www.selleck.cn/products/2-naphthol.html

$$$$

csChFnd80/01212114072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4245    2.1215    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2249    1.3998    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6493    1.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    3.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,222)
5013

>  <Formula> (1,222)
C4H10O2

>  <MolWeight> (1,222)
90.121

>  <Cat> (1,222)
S6040

>  <Name> (1,222)
2,3-Butanediol (mixture of isomers)

>  <Synonyms> (1,222)
Dimethylene glycol; 2,3-Dihydroxybutane; Butan-2,3-diol; 2,3-Butylene glycol

>  <Target> (1,222)
Others

>  <Form> (1,222)
free base

>  <CAS> (1,222)
513-85-9

>  <URL> (1,222)
http://www.selleck.cn/products/butanediol-mixture-of-isomers.html

$$$$

csChFnd80/01212114072D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,223)
5018

>  <Formula> (1,223)
C6H12O3

>  <MolWeight> (1,223)
132.15768

>  <Cat> (1,223)
S6046

>  <Name> (1,223)
(S)-Leucic acid

>  <Synonyms> (1,223)
(S)-¦Á-hydroxyisocaproic acid

>  <Target> (1,223)
Others

>  <Form> (1,223)
free base

>  <CAS> (1,223)
13748-90-8

>  <URL> (1,223)
http://www.selleck.cn/products/s-leucic-acid.html

$$$$

csChFnd80/01212114072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2064    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4233    3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    4.2078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    6.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
5033

>  <Formula> (1,224)
C7H6Cl2O

>  <MolWeight> (1,224)
177.02794

>  <Cat> (1,224)
S6067

>  <Name> (1,224)
2,4-dichlorobenzyl alcohol

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
Anti-infection

>  <Form> (1,224)
free base

>  <CAS> (1,224)
1777-82-8

>  <URL> (1,224)
http://www.selleck.cn/products/2-4-dichlorobenzyl-alcohol.html

$$$$

csChFnd80/01212114072D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2678    2.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2678    4.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4892    2.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0501    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6361    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1188    4.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7085    2.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
5034

>  <Formula> (1,225)
C22H26N2O9

>  <MolWeight> (1,225)
462.44984

>  <Cat> (1,225)
S6068

>  <Name> (1,225)
Doxycycline monohydrate

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
Anti-infection

>  <Form> (1,225)
monohydrate

>  <CAS> (1,225)
17086-28-1

>  <URL> (1,225)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,226)
5052

>  <Formula> (1,226)
C11H14O2

>  <MolWeight> (1,226)
178.22766

>  <Cat> (1,226)
S6096

>  <Name> (1,226)
5-Phenylvaleric Acid

>  <Synonyms> (1,226)
Benzenepentanoic acid, Phenylpentanoic acid, Phenylvaleric Acid

>  <Target> (1,226)
Others

>  <Form> (1,226)
free base

>  <CAS> (1,226)
2270-20-4

>  <URL> (1,226)
http://www.selleck.cn/products/5-phenylvaleric-acid.html

$$$$

csChFnd80/01212114072D

 15 14  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,227)
5064

>  <Formula> (1,227)
C13H26O2

>  <MolWeight> (1,227)
214.34434

>  <Cat> (1,227)
S6113

>  <Name> (1,227)
Tridecanoic acid

>  <Synonyms> (1,227)
Tridecylic acid

>  <Target> (1,227)
Others

>  <Form> (1,227)
free base

>  <CAS> (1,227)
638-53-9

>  <URL> (1,227)
http://www.selleck.cn/products/tridecanoic-acid.html

$$$$

csChFnd80/01212114072D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.2791    2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    4.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    4.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    2.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    7.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    4.9186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    3.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117    6.1304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    7.0150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  3  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
A   18
xH2O
M  END
>  <Mol_ID> (1,228)
5066

>  <Formula> (1,228)
C8H10NO6PR

>  <MolWeight> (1,228)
247.141861

>  <Cat> (1,228)
S6115

>  <Name> (1,228)
Pyridoxal 5¡ä-phosphate hydrate

>  <Synonyms> (1,228)
pyridoxal phosphate, Vitamin B6 phosphate, PAL-P, PLP

>  <Target> (1,228)
Others

>  <Form> (1,228)
hydrate

>  <CAS> (1,228)
853645-22-4

>  <URL> (1,228)
http://www.selleck.cn/products/pyridoxal-5-phosphate-hydrate.html

$$$$

csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.2786    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2725    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
5068

>  <Formula> (1,229)
C10H18O

>  <MolWeight> (1,229)
154.24932

>  <Cat> (1,229)
S6118

>  <Name> (1,229)
Terpinen-4-ol

>  <Synonyms> (1,229)
N/A

>  <Target> (1,229)
Anti-infection

>  <Form> (1,229)
free base

>  <CAS> (1,229)
562-74-3

>  <URL> (1,229)
http://www.selleck.cn/products/terpinen-4-ol.html

$$$$

csChFnd80/01212114072D

 15 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,230)
5070

>  <Formula> (1,230)
C11H12O4

>  <MolWeight> (1,230)
208.21058

>  <Cat> (1,230)
S6123

>  <Name> (1,230)
DL-Benzylsuccinic acid

>  <Synonyms> (1,230)
2-benzylbutanedioic acid, Benzylsuccinic acid

>  <Target> (1,230)
Others

>  <Form> (1,230)
free base

>  <CAS> (1,230)
884-33-3

>  <URL> (1,230)
http://www.selleck.cn/products/dl-benzylsuccinic-acid.html

$$$$

csChFnd80/01212114072D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2725    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    3.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605    2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0485    2.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3641    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8054    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    0.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,231)
5076

>  <Formula> (1,231)
C15H26O

>  <MolWeight> (1,231)
222.36634

>  <Cat> (1,231)
S6136

>  <Name> (1,231)
(¡À)-¦Á-Bisabolol

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
Immunology & Inflamm

>  <Form> (1,231)
free base

>  <CAS> (1,231)
515-69-5

>  <URL> (1,231)
http://www.selleck.cn/products/bisabolol.html

$$$$

csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1553    2.9155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3830    3.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782    1.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8893    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    4.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9976    0.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    2.4937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6416    5.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    5.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8073    3.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5410    2.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    4.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0039    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0659    5.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7  9  1  0  0  0  0
  9 14  1  1  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,232)
5077

>  <Formula> (1,232)
C10H15N3O5

>  <MolWeight> (1,232)
257.2432

>  <Cat> (1,232)
S6138

>  <Name> (1,232)
5-Methylcytidine

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
Others

>  <Form> (1,232)
free base

>  <CAS> (1,232)
2140-61-6

>  <URL> (1,232)
http://www.selleck.cn/products/5-methylcytidine.html

$$$$

csChFnd80/01212114072D

 10  9  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,233)
5081

>  <Formula> (1,233)
C5H9NO4

>  <MolWeight> (1,233)
147.12926

>  <Cat> (1,233)
S6144

>  <Name> (1,233)
O-Acetylserine

>  <Synonyms> (1,233)
N/A

>  <Target> (1,233)
Others

>  <Form> (1,233)
free base

>  <CAS> (1,233)
5147-00-2

>  <URL> (1,233)
http://www.selleck.cn/products/o-acetylserine.html

$$$$

csChFnd80/01212114072D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    4.1173    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
5096

>  <Formula> (1,234)
C8H7NaO4

>  <MolWeight> (1,234)
190.12855

>  <Cat> (1,234)
S6235

>  <Name> (1,234)
Sodium dehydroacetate

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
Anti-infection

>  <Form> (1,234)
free base

>  <CAS> (1,234)
4418-26-2

>  <URL> (1,234)
http://www.selleck.cn/products/sodium-dehydroacetate.html

$$$$

csChFnd80/01212114072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
5102

>  <Formula> (1,235)
C5H8O3

>  <MolWeight> (1,235)
116.11522

>  <Cat> (1,235)
S6243

>  <Name> (1,235)
Ethyl pyruvate

>  <Synonyms> (1,235)
CTI-01

>  <Target> (1,235)
Immunology & Inflamm

>  <Form> (1,235)
free base

>  <CAS> (1,235)
617-35-6

>  <URL> (1,235)
http://www.selleck.cn/products/ethyl-pyruvate.html

$$$$

csChFnd80/01212114072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,236)
5103

>  <Formula> (1,236)
C5H10O

>  <MolWeight> (1,236)
86.1323

>  <Cat> (1,236)
S6244

>  <Name> (1,236)
Iso-Valeraldehyde

>  <Synonyms> (1,236)
3-methylbutanal, Isovaleral, Isovaleric Aldehyde

>  <Target> (1,236)
Others

>  <Form> (1,236)
free base

>  <CAS> (1,236)
590-86-3

>  <URL> (1,236)
http://www.selleck.cn/products/iso-valeraldehyde.html

$$$$

csChFnd80/01212114072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
5107

>  <Formula> (1,237)
C6H5NO2

>  <MolWeight> (1,237)
123.1094

>  <Cat> (1,237)
S6249

>  <Name> (1,237)
Picolinic acid (PCL 016)

>  <Synonyms> (1,237)
N/A

>  <Target> (1,237)
Immunology & Inflamm

>  <Form> (1,237)
free base

>  <CAS> (1,237)
98-98-6

>  <URL> (1,237)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/01212114072D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,238)
5108

>  <Formula> (1,238)
C3H6O3

>  <MolWeight> (1,238)
90.07794

>  <Cat> (1,238)
S6250

>  <Name> (1,238)
L-Lactic acid

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
Others

>  <Form> (1,238)
free base

>  <CAS> (1,238)
79-33-4

>  <URL> (1,238)
http://www.selleck.cn/products/l-lactic-acid.html

$$$$

csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570    2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    4.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,239)
5112

>  <Formula> (1,239)
C9H10O2

>  <MolWeight> (1,239)
150.1745

>  <Cat> (1,239)
S6254

>  <Name> (1,239)
Hydrocinnamic acid

>  <Synonyms> (1,239)
3-phenylpropionic acid, Benzylacetic acid

>  <Target> (1,239)
Others

>  <Form> (1,239)
free base

>  <CAS> (1,239)
501-52-0

>  <URL> (1,239)
http://www.selleck.cn/products/hydrocinnamic-acid.html

$$$$

csChFnd80/01212114072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4190    0.8126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7346    0.3643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5766    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    2.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    1.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,240)
5123

>  <Formula> (1,240)
C6H10O2

>  <MolWeight> (1,240)
114.1424

>  <Cat> (1,240)
S6265

>  <Name> (1,240)
¦Ã-caprolactone

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
Others

>  <Form> (1,240)
free base

>  <CAS> (1,240)
695-06-7

>  <URL> (1,240)
http://www.selleck.cn/products/caprolactone.html

$$$$

csChFnd80/01212114072D

 10 11  0  0  0  0  0  0  0  0999 V2000
    1.3980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2487    3.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7317    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,241)
5131

>  <Formula> (1,241)
C10H16

>  <MolWeight> (1,241)
136.23404

>  <Cat> (1,241)
S6275

>  <Name> (1,241)
(?)-¦Â-Pinene

>  <Synonyms> (1,241)
Nopinene

>  <Target> (1,241)
Others

>  <Form> (1,241)
free base

>  <CAS> (1,241)
18172-67-3

>  <URL> (1,241)
http://www.selleck.cn/products/pinene.html

$$$$

csChFnd80/01212114072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.7999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,242)
5134

>  <Formula> (1,242)
C7H12O2

>  <MolWeight> (1,242)
128.16898

>  <Cat> (1,242)
S6279

>  <Name> (1,242)
Cyclohexanecarboxylic Acid

>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
Others

>  <Form> (1,242)
free base

>  <CAS> (1,242)
98-89-5

>  <URL> (1,242)
http://www.selleck.cn/products/cyclohexanecarboxylic-acid.html

$$$$

csChFnd80/01212114072D

 42 41  0  0  0  0  0  0  0  0999 V2000
   16.9741    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.5807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9184    0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    2.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 28  1  0  0  0  0
  6 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,243)
5143

>  <Formula> (1,243)
C26H38Cl2N10O4

>  <MolWeight> (1,243)
625.55052

>  <Cat> (1,243)
S6288

>  <Name> (1,243)
Chlorhexidine diacetate

>  <Synonyms> (1,243)
Hibitane diacetate

>  <Target> (1,243)
Anti-infection

>  <Form> (1,243)
diacetate

>  <CAS> (1,243)
56-95-1

>  <URL> (1,243)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/01212114072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,244)
5152

>  <Formula> (1,244)
C6H4Cl2

>  <MolWeight> (1,244)
147.00196

>  <Cat> (1,244)
S6300

>  <Name> (1,244)
1,4-Dichlorobenzene

>  <Synonyms> (1,244)
p-Dichlorobenzene, para-dichlorobenzene

>  <Target> (1,244)
Others

>  <Form> (1,244)
free base

>  <CAS> (1,244)
106-46-7

>  <URL> (1,244)
http://www.selleck.cn/products/1-4-dichlorobenzene.html

$$$$

csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,245)
5169

>  <Formula> (1,245)
C9H10O3

>  <MolWeight> (1,245)
166.1739

>  <Cat> (1,245)
S6326

>  <Name> (1,245)
D-3-Phenyllactic acid

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
Others

>  <Form> (1,245)
free base

>  <CAS> (1,245)
7326-19-4

>  <URL> (1,245)
http://www.selleck.cn/products/d-3-phenyllactic-acid.html

$$$$

csChFnd80/01212114072D

 55 55  0  0  0  0  0  0  0  0999 V2000
   10.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    8.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0876    9.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124    7.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    9.6995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4000    9.6995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876    8.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124   10.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   10.9119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1124    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   12.1244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   12.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   11.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   13.3368    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7585   13.3129    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.5048   10.9912    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.2264    9.7429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.8964    0.0158    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  2  0  0  0  0
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 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
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 35 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
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 42 44  1  0  0  0  0
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 45 47  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,246)
5177

>  <Formula> (1,246)
C28H17N5Na4O14S4

>  <MolWeight> (1,246)
867.67876

>  <Cat> (1,246)
S6339

>  <Name> (1,246)
Black PN

>  <Synonyms> (1,246)
Brilliant Black BN

>  <Target> (1,246)
Others

>  <Form> (1,246)
free base

>  <CAS> (1,246)
2519-30-4

>  <URL> (1,246)
http://www.selleck.cn/products/black-pn.html

$$$$

csChFnd80/01212114072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,247)
5178

>  <Formula> (1,247)
C4H8O2S

>  <MolWeight> (1,247)
120.17012

>  <Cat> (1,247)
S6341

>  <Name> (1,247)
3-(Methylthio)propionic acid

>  <Synonyms> (1,247)
3-methylthiopropionate, 4-Thiapentanoic acid, 3-Methylsulfanylpropionic acid

>  <Target> (1,247)
Others

>  <Form> (1,247)
free base

>  <CAS> (1,247)
646-01-5

>  <URL> (1,247)
http://www.selleck.cn/products/methylthio-propionic-acid.html

$$$$

csChFnd80/01212114072D

  9  6  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    1.2785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2904    1.2785    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,248)
5189

>  <Formula> (1,248)
C5H16Cl2N2

>  <MolWeight> (1,248)
175.09994

>  <Cat> (1,248)
S6357

>  <Name> (1,248)
1,5-Diaminopentane dihydrochloride

>  <Synonyms> (1,248)
Cadaverine dihydrochloride

>  <Target> (1,248)
Others

>  <Form> (1,248)
dihydrochloride

>  <CAS> (1,248)
1476-39-7

>  <URL> (1,248)
http://www.selleck.cn/products/1-5-diaminopentane-dihydrochloride.html

$$$$

csChFnd80/01212114072D

 68 69  0  0  0  0  0  0  0  0999 V2000
    6.0609   13.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   12.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628   12.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2628   10.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628   15.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793   15.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   10.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   12.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8526   13.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650   15.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4899   14.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,249)
5227

>  <Formula> (1,249)
C52H54N4O12

>  <MolWeight> (1,249)
927.00476

>  <Cat> (1,249)
S6201

>  <Name> (1,249)
Malachite green

>  <Synonyms> (1,249)
Aniline green, Basic green 4, Diamond green B, Victoria green B

>  <Target> (1,249)
Others

>  <Form> (1,249)
free base

>  <CAS> (1,249)
2437-29-8

>  <URL> (1,249)
http://www.selleck.cn/products/malachite-green.html

$$$$

csChFnd80/01212114072D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,250)
5233

>  <Formula> (1,250)
C4H9NO2

>  <MolWeight> (1,250)
103.11976

>  <Cat> (1,250)
S6270

>  <Name> (1,250)
2-Aminoisobutyric acid

>  <Synonyms> (1,250)
NSC-16590, 2-Methylalanine, H-Aib-OH 

>  <Target> (1,250)
Others

>  <Form> (1,250)
free base

>  <CAS> (1,250)
62-57-7

>  <URL> (1,250)
http://www.selleck.cn/products/nsc-16590.html

$$$$

csChFnd80/01212114072D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4233    2.1001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4233    3.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
5240

>  <Formula> (1,251)
C6H11NO2

>  <MolWeight> (1,251)
129.15704

>  <Cat> (1,251)
S6322

>  <Name> (1,251)
Pipecolic acid

>  <Synonyms> (1,251)
piperidine-2-carboxylic acid

>  <Target> (1,251)
Immunology & Inflamm

>  <Form> (1,251)
free base

>  <CAS> (1,251)
535-75-1

>  <URL> (1,251)
http://www.selleck.cn/products/pipecolic-acid.html

$$$$

csChFnd80/01212114072D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6879    0.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,252)
5245

>  <Formula> (1,252)
C18H20FN3O4

>  <MolWeight> (1,252)
361.3675032

>  <Cat> (1,252)
S1463

>  <Name> (1,252)
Ofloxacin

>  <Synonyms> (1,252)
DL8280

>  <Target> (1,252)
Topoisomerase

>  <Form> (1,252)
Free Base

>  <CAS> (1,252)
82419-36-1

>  <URL> (1,252)
http://www.selleck.cn/products/Ofloxacin(Floxin).html

$$$$

csChFnd80/01212114072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,253)
5246

>  <Formula> (1,253)
C16H24N2O4

>  <MolWeight> (1,253)
308.37276

>  <Cat> (1,253)
S1591

>  <Name> (1,253)
Bestatin

>  <Synonyms> (1,253)
Ubenimex

>  <Target> (1,253)
Immunology & Inflamm

>  <Form> (1,253)
Free Base

>  <CAS> (1,253)
58970-76-6

>  <URL> (1,253)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/01212114072D

101103  0  0  0  0  0  0  0  0999 V2000
    4.8344   13.4762    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0510   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   14.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6883   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008   14.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883   12.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132   13.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3256   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5381   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3256   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7505   14.1786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9629   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1754   14.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9629   12.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878   13.4786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6002   14.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8127   13.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6002   15.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0251   14.1786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2375   13.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4500   14.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2375   12.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4542   11.3762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.4542    9.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666    9.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2418    9.2713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   14.1786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5737   13.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   11.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5423   12.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   13.6022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   12.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   15.0071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291   15.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   15.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   17.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132   12.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7505   15.5786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7734   16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3734   16.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734   18.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8965   11.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8965    9.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    9.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1090    9.2762    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9629   16.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5381   16.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9629   17.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878   12.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0308   11.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0308   10.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878    9.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3878    8.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045    7.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8169    8.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045    6.4343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8211    5.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3920    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9871    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2871    6.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2871    4.5219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8211    4.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6087    3.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0335    3.6270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2460    4.3270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4584    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709    4.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4584    2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709    5.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8875    6.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8875    7.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0999    5.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2012    8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4179    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4179    6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6345    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8512    6.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8512    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6345    8.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0335    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8169    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6045    2.2246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.8169    0.1246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8833    3.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2469    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3628    1.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1279    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4849    0.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5585    1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0251   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2418   16.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4584   15.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6709   16.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666   12.0762    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8791   11.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6666   13.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0915   12.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557    5.1494    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 39  1  1  0  0  0
  9 40  1  1  0  0  0
 13 41  1  1  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 41 49  1  0  0  0  0
 41 50  1  0  0  0  0
 49 51  1  0  0  0  0
 17 52  1  6  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 59 60  1  0  0  0  0
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 69 70  1  0  0  0  0
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 70 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 27 74  1  0  0  0  0
 73 75  2  0  0  0  0
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 76 77  1  0  0  0  0
 77 78  2  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 80 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 77  1  0  0  0  0
 67 83  1  6  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 84 86  2  0  0  0  0
 70 87  1  1  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  2  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 88  2  0  0  0  0
 21 93  1  6  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 25 97  1  1  0  0  0
 97 98  1  0  0  0  0
 97 99  1  0  0  0  0
 98100  1  0  0  0  0
M  END
>  <Mol_ID> (1,254)
5247

>  <Formula> (1,254)
C66H101N17O16SZn

>  <MolWeight> (1,254)
1486.06744

>  <Cat> (1,254)
S1791

>  <Name> (1,254)
Bacitracin Zinc

>  <Synonyms> (1,254)
N/A

>  <Target> (1,254)
Anti-infection

>  <Form> (1,254)
Free Base

>  <CAS> (1,254)
1405-89-6

>  <URL> (1,254)
http://www.selleck.cn/products/bacitracin-zinc.html

$$$$

csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.2657    2.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    4.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,255)
5262

>  <Formula> (1,255)
C9H8O3

>  <MolWeight> (1,255)
164.15802

>  <Cat> (1,255)
S9564

>  <Name> (1,255)
p-Hydroxy-cinnamic Acid

>  <Synonyms> (1,255)
N/A

>  <Target> (1,255)
Anti-infection

>  <Form> (1,255)
Free Base

>  <CAS> (1,255)
7400-08-0

>  <URL> (1,255)
http://www.selleck.cn/products/hydroxy-cinnamic-acid.html

$$$$

csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8860    2.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    0.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792    0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    3.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    5.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2910    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    4.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7130    3.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    5.6260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,256)
5265

>  <Formula> (1,256)
C15H8O6

>  <MolWeight> (1,256)
284.22042

>  <Cat> (1,256)
S2400

>  <Name> (1,256)
Rheic Acid

>  <Synonyms> (1,256)
Rhein, Monorhein, NSC 38629, Rheinic Acid

>  <Target> (1,256)
Immunology & Inflamm

>  <Form> (1,256)
Free Base

>  <CAS> (1,256)
478-43-3

>  <URL> (1,256)
http://www.selleck.cn/products/Rhein-Monorhein.html

$$$$

csChFnd80/01212114072D

 46 52  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9750    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    8.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    8.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4059    9.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   11.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   12.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
5266

>  <Formula> (1,257)
C38H42N2O6

>  <MolWeight> (1,257)
622.74988

>  <Cat> (1,257)
S2403

>  <Name> (1,257)
Tetrandrine

>  <Synonyms> (1,257)
Fanchinine

>  <Target> (1,257)
Calcium Channel

>  <Form> (1,257)
Free Base

>  <CAS> (1,257)
518-34-3

>  <URL> (1,257)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
5271

>  <Formula> (1,258)
C13H8Cl2N2O4

>  <MolWeight> (1,258)
327.11962

>  <Cat> (1,258)
S3030

>  <Name> (1,258)
Niclosamide

>  <Synonyms> (1,258)
Niclocide

>  <Target> (1,258)
STAT

>  <Form> (1,258)
Free Base

>  <CAS> (1,258)
50-65-7

>  <URL> (1,258)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/01212114072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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  4  7  1  0  0  0  0
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  1 12  1  0  0  0  0
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 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 10  1  0  0  0  0
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 17 20  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
5275

>  <Formula> (1,259)
C20H18F2N3NaO5

>  <MolWeight> (1,259)
441.3605964

>  <Cat> (1,259)
S4642

>  <Name> (1,259)
Dolutegravir Sodium

>  <Synonyms> (1,259)
GSK-1349572A

>  <Target> (1,259)
Integrase

>  <Form> (1,259)
Sodium

>  <CAS> (1,259)
1051375-19-9

>  <URL> (1,259)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/01212114072D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2656    6.1205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2563    4.7206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0688    6.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6738    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6380    3.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317    4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9889    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8415    4.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2642    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  6  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
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 20 24  1  0  0  0  0
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 21 30  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,260)
5278

>  <Formula> (1,260)
C16H17N5O7S2

>  <MolWeight> (1,260)
455.46548

>  <Cat> (1,260)
S4720

>  <Name> (1,260)
Cefotaxime

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
Anti-infection

>  <Form> (1,260)
Free Base

>  <CAS> (1,260)
63527-52-6

>  <URL> (1,260)
http://www.selleck.cn/products/cefotaxime.html

$$$$

csChFnd80/01212114072D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 31  1  1  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 12  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  1  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,261)
5287

>  <Formula> (1,261)
C21H22N2O7

>  <MolWeight> (1,261)
414.40858

>  <Cat> (1,261)
S5859

>  <Name> (1,261)
Sancycline

>  <Synonyms> (1,261)
Bonomycin, Norcycline, GS 2147

>  <Target> (1,261)
Anti-infection

>  <Form> (1,261)
Free Base

>  <CAS> (1,261)
808-26-4

>  <URL> (1,261)
http://www.selleck.cn/products/sancycline.html

$$$$

csChFnd80/01212114072D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4998    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    7.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.2656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,262)
5289

>  <Formula> (1,262)
C18H21N3O2S

>  <MolWeight> (1,262)
343.44324

>  <Cat> (1,262)
S5885

>  <Name> (1,262)
Rabeprazole Related Compound E

>  <Synonyms> (1,262)
Rabeprazole thioether

>  <Target> (1,262)
Others

>  <Form> (1,262)
Free Base

>  <CAS> (1,262)
117977-21-6

>  <URL> (1,262)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/01212114072D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,263)
5291

>  <Formula> (1,263)
C14H12O5

>  <MolWeight> (1,263)
260.24208

>  <Cat> (1,263)
S5887

>  <Name> (1,263)
Khellin

>  <Synonyms> (1,263)
Amicardine, Corafurone, Methafrone

>  <Target> (1,263)
Anti-infection

>  <Form> (1,263)
Free Base

>  <CAS> (1,263)
82-02-0

>  <URL> (1,263)
http://www.selleck.cn/products/khellin.html

$$$$

csChFnd80/01212114072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.3552    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552    5.0715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5456    2.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9462    3.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    5.0732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5522    5.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7527    3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5456    1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9563    2.6706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9699    6.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7809    5.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9651    2.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7581    0.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    5.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1728    3.6620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    6.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    4.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3876    2.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    6.3350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5187    1.5956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6836    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    5.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    7.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6178    2.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831    5.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4110    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9931    6.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,264)
5293

>  <Formula> (1,264)
C14H14N8O4S3

>  <MolWeight> (1,264)
454.50716

>  <Cat> (1,264)
S5936

>  <Name> (1,264)
Cefazolin

>  <Synonyms> (1,264)
N/A

>  <Target> (1,264)
Anti-infection

>  <Form> (1,264)
Free Base

>  <CAS> (1,264)
25953-19-9

>  <URL> (1,264)
http://www.selleck.cn/products/cefazolin.html

$$$$

csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  6  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  2 15  1  0  0  0  0
 21  2  1  0  0  0  0
  2 14  1  0  0  0  0
 11  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  2  0  0  0  0
  7  5  1  0  0  0  0
 25  5  2  0  0  0  0
  6 23  1  0  0  0  0
  8  6  2  0  0  0  0
 17  6  1  0  0  0  0
 24  7  2  0  0  0  0
 19  9  2  0  0  0  0
 18 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 19  1  0  0  0  0
 20 16  1  0  0  0  0
 16 18  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,265)
5296

>  <Formula> (1,265)
C21H25ClN2O3

>  <MolWeight> (1,265)
388.8878

>  <Cat> (1,265)
S5940

>  <Name> (1,265)
Bepotastine

>  <Synonyms> (1,265)
N/A

>  <Target> (1,265)
Histamine Receptor

>  <Form> (1,265)
Free Base

>  <CAS> (1,265)
125602-71-3

>  <URL> (1,265)
http://www.selleck.cn/products/bepotastine.html

$$$$

csChFnd80/01212114072D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
5298

>  <Formula> (1,266)
C23H27N

>  <MolWeight> (1,266)
317.46718

>  <Cat> (1,266)
S5944

>  <Name> (1,266)
Butenafine

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
Anti-infection

>  <Form> (1,266)
Free Base

>  <CAS> (1,266)
101828-21-1

>  <URL> (1,266)
http://www.selleck.cn/products/butenafine.html

$$$$

csChFnd80/01212114072D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,267)
5300

>  <Formula> (1,267)
C20H22ClN3O

>  <MolWeight> (1,267)
355.86118

>  <Cat> (1,267)
S5948

>  <Name> (1,267)
Amodiaquine

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
Anti-infection

>  <Form> (1,267)
Free Base

>  <CAS> (1,267)
86-42-0

>  <URL> (1,267)
http://www.selleck.cn/products/amodiaquine.html

$$$$

csChFnd80/01212114072D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    0.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4741    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2446    8.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,268)
5301

>  <Formula> (1,268)
C16H17N3O7S2

>  <MolWeight> (1,268)
427.45208

>  <Cat> (1,268)
S5951

>  <Name> (1,268)
Cefoxitin

>  <Synonyms> (1,268)
N/A

>  <Target> (1,268)
Anti-infection

>  <Form> (1,268)
Free Base

>  <CAS> (1,268)
35607-66-0

>  <URL> (1,268)
http://www.selleck.cn/products/cefoxitin.html

$$$$

csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.3950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998    1.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.7996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127    0.1603    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
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    2.0916    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,269)
5305

>  <Formula> (1,269)
C7H7ClNNaO2S

>  <MolWeight> (1,269)
227.64375

>  <Cat> (1,269)
S6403

>  <Name> (1,269)
Chloramine-T

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
Others

>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
127-65-1

>  <URL> (1,269)
http://www.selleck.cn/products/chloramine-t.html

$$$$

csChFnd80/01212114072D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402    1.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,270)
5308

>  <Formula> (1,270)
C12H19Cl2NO

>  <MolWeight> (1,270)
264.19136

>  <Cat> (1,270)
S6407

>  <Name> (1,270)
Tulobuterol hydrochloride

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
Adrenergic Receptor

>  <Form> (1,270)
hydrochloride

>  <CAS> (1,270)
56776-01-3

>  <URL> (1,270)
http://www.selleck.cn/products/tulobuterol-hydrochloride.html

$$$$

csChFnd80/01212114072D

 24 24  0  0  0  0  0  0  0  0999 V2000
    8.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7058    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1221    0.7020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6134    3.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    3.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866    2.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4431    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5656    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3572    2.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
5309

>  <Formula> (1,271)
C21H45N3

>  <MolWeight> (1,271)
339.6021

>  <Cat> (1,271)
S6408

>  <Name> (1,271)
Hexetidine

>  <Synonyms> (1,271)
N/A

>  <Target> (1,271)
Anti-infection

>  <Form> (1,271)
Free Base

>  <CAS> (1,271)
141-94-6

>  <URL> (1,271)
http://www.selleck.cn/products/hexetidine.html

$$$$

csChFnd80/01212114072D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,272)
5310

>  <Formula> (1,272)
C18H27NO3

>  <MolWeight> (1,272)
305.41188

>  <Cat> (1,272)
S6409

>  <Name> (1,272)
Zucapsaicin

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
TRPV

>  <Form> (1,272)
Free Base

>  <CAS> (1,272)
25775-90-0

>  <URL> (1,272)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/01212114072D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,273)
5311

>  <Formula> (1,273)
C19H20ClN3

>  <MolWeight> (1,273)
325.8352

>  <Cat> (1,273)
S6410

>  <Name> (1,273)
Clemizole

>  <Synonyms> (1,273)
N/A

>  <Target> (1,273)
Histamine Receptor

>  <Form> (1,273)
Free Base

>  <CAS> (1,273)
442-52-4

>  <URL> (1,273)
http://www.selleck.cn/products/clemizole.html

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csChFnd80/01212114072D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,274)
5312

>  <Formula> (1,274)
C9H14N4O3

>  <MolWeight> (1,274)
226.23246

>  <Cat> (1,274)
S6411

>  <Name> (1,274)
Nimorazole

>  <Synonyms> (1,274)
N/A

>  <Target> (1,274)
Anti-infection

>  <Form> (1,274)
Free Base

>  <CAS> (1,274)
6506-37-2

>  <URL> (1,274)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/01212114072D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 12  9  1  1  0  0  0
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M  END
>  <Mol_ID> (1,275)
5318

>  <Formula> (1,275)
C25H35N3O2

>  <MolWeight> (1,275)
409.5643

>  <Cat> (1,275)
S6418

>  <Name> (1,275)
PF 429242

>  <Synonyms> (1,275)
N/A

>  <Target> (1,275)
S1P Receptor

>  <Form> (1,275)
Free Base

>  <CAS> (1,275)
947303-87-9

>  <URL> (1,275)
http://www.selleck.cn/products/pf429242.html

$$$$

csChFnd80/01212114072D

 52 55  0  0  0  0  0  0  0  0999 V2000
   13.9311    4.0459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,276)
5323

>  <Formula> (1,276)
C41H71N3O8

>  <MolWeight> (1,276)
734.01774

>  <Cat> (1,276)
S6423

>  <Name> (1,276)
Tildipirosin

>  <Synonyms> (1,276)
N/A

>  <Target> (1,276)
Anti-infection

>  <Form> (1,276)
Free Base

>  <CAS> (1,276)
328898-40-4

>  <URL> (1,276)
http://www.selleck.cn/products/tildipirosin.html

$$$$

csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 11 12  1  0  0  0  0
  4 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,277)
5328

>  <Formula> (1,277)
C10H12O3

>  <MolWeight> (1,277)
180.20048

>  <Cat> (1,277)
S6429

>  <Name> (1,277)
Coniferyl?alcohol

>  <Synonyms> (1,277)
N/A

>  <Target> (1,277)
Others

>  <Form> (1,277)
Free Base

>  <CAS> (1,277)
458-35-5

>  <URL> (1,277)
http://www.selleck.cn/products/coniferyl-alcohol.html

$$$$

csChFnd80/01212114072D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6496    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.7892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    2.7830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.0107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5048    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    4.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7060    2.7706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
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  5  8  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,278)
5339

>  <Formula> (1,278)
C9H11ClO3

>  <MolWeight> (1,278)
202.63484

>  <Cat> (1,278)
S6442

>  <Name> (1,278)
Chlorphenesin

>  <Synonyms> (1,278)
N/A

>  <Target> (1,278)
Anti-infection

>  <Form> (1,278)
Free Base

>  <CAS> (1,278)
104-29-0

>  <URL> (1,278)
http://www.selleck.cn/products/chlorphenesin.html

$$$$

csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    1.2129    3.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3955    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    4.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013    4.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7076    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9198    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    1.4299    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,279)
5341

>  <Formula> (1,279)
C13H9Cl3N2O

>  <MolWeight> (1,279)
315.58236

>  <Cat> (1,279)
S6444

>  <Name> (1,279)
Triclocarban

>  <Synonyms> (1,279)
N/A

>  <Target> (1,279)
Anti-infection

>  <Form> (1,279)
Free Base

>  <CAS> (1,279)
101-20-2

>  <URL> (1,279)
http://www.selleck.cn/products/triclocarban.html

$$$$

csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
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 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,280)
5347

>  <Formula> (1,280)
C13H9BrClNO2

>  <MolWeight> (1,280)
326.57306

>  <Cat> (1,280)
S6451

>  <Name> (1,280)
Salifungin

>  <Synonyms> (1,280)
Multifungin, Bromosalicylchloranilide

>  <Target> (1,280)
Anti-infection

>  <Form> (1,280)
Free Base

>  <CAS> (1,280)
3679-64-9

>  <URL> (1,280)
http://www.selleck.cn/products/salifungin.html

$$$$

csChFnd80/01212114072D

 37 39  0  0  0  0  0  0  0  0999 V2000
   12.4280    6.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7280    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7336    7.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4272    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3273    5.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4280    8.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3279    7.5171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5242    7.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7265    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6296    3.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8192    8.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6307    8.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3210    2.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6049    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1372    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5372    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7372    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5 10  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
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 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
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 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,281)
5348

>  <Formula> (1,281)
C23H32N6O6S2

>  <MolWeight> (1,281)
552.66678

>  <Cat> (1,281)
S6452

>  <Name> (1,281)
Delavirdine (mesylate)

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
Reverse Transcriptas

>  <Form> (1,281)
mesylate

>  <CAS> (1,281)
147221-93-0

>  <URL> (1,281)
http://www.selleck.cn/products/delavirdine.html

$$$$

csChFnd80/01212114072D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    3.3670    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,282)
5349

>  <Formula> (1,282)
C19H18O9

>  <MolWeight> (1,282)
390.34082

>  <Cat> (1,282)
S6453

>  <Name> (1,282)
Bicyclol 

>  <Synonyms> (1,282)
SY-801

>  <Target> (1,282)
Others

>  <Form> (1,282)
Free Base

>  <CAS> (1,282)
118159-48-1

>  <URL> (1,282)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
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   10.5490    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,283)
5354

>  <Formula> (1,283)
C10H13N3O5S

>  <MolWeight> (1,283)
287.29232

>  <Cat> (1,283)
S6459

>  <Name> (1,283)
Nifurtimox

>  <Synonyms> (1,283)
BAY-2502

>  <Target> (1,283)
Anti-infection

>  <Form> (1,283)
Free Base

>  <CAS> (1,283)
23256-30-6

>  <URL> (1,283)
http://www.selleck.cn/products/nifurtimox.html

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csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6336    2.1241    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.3339    0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 18 20  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,284)
5356

>  <Formula> (1,284)
C21H20Cl2O3

>  <MolWeight> (1,284)
391.2877

>  <Cat> (1,284)
S6461

>  <Name> (1,284)
Permethrin

>  <Synonyms> (1,284)
N/A

>  <Target> (1,284)
Anti-infection

>  <Form> (1,284)
Free Base

>  <CAS> (1,284)
52645-53-1

>  <URL> (1,284)
http://www.selleck.cn/products/permethrin.html

$$$$

csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  2  0  0  0  0
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  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16 20  2  0  0  0  0
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M  END
>  <Mol_ID> (1,285)
5358

>  <Formula> (1,285)
C16H15NO3

>  <MolWeight> (1,285)
269.2952

>  <Cat> (1,285)
S6464

>  <Name> (1,285)
Ftaxilide

>  <Synonyms> (1,285)
N/A

>  <Target> (1,285)
Anti-infection

>  <Form> (1,285)
Free Base

>  <CAS> (1,285)
19368-18-4

>  <URL> (1,285)
http://www.selleck.cn/products/ftaxilide.html

$$$$

csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,286)
5360

>  <Formula> (1,286)
C13H13F2N6O4P

>  <MolWeight> (1,286)
386.2506874

>  <Cat> (1,286)
S6467

>  <Name> (1,286)
Fosfluconazole

>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
Anti-infection

>  <Form> (1,286)
Free Base

>  <CAS> (1,286)
194798-83-9

>  <URL> (1,286)
http://www.selleck.cn/products/fosfluconazole.html

$$$$

csChFnd80/01212114072D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,287)
5363

>  <Formula> (1,287)
C22H17Cl2F6N3O3

>  <MolWeight> (1,287)
556.2850992

>  <Cat> (1,287)
S6470

>  <Name> (1,287)
Fluralaner

>  <Synonyms> (1,287)
A1443, AH252723

>  <Target> (1,287)
Others

>  <Form> (1,287)
Free Base

>  <CAS> (1,287)
864731-61-3

>  <URL> (1,287)
http://www.selleck.cn/products/fluralaner.html

$$$$

csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,288)
5364

>  <Formula> (1,288)
C20H24N2OS

>  <MolWeight> (1,288)
340.48236

>  <Cat> (1,288)
S6471

>  <Name> (1,288)
Lucanthone

>  <Synonyms> (1,288)
N/A

>  <Target> (1,288)
Autophagy

>  <Form> (1,288)
Free Base

>  <CAS> (1,288)
479-50-5

>  <URL> (1,288)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/01212114072D

 32 36  0  0  0  0  0  0  0  0999 V2000
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 13  8  2  0  0  0  0
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M  END
>  <Mol_ID> (1,289)
5389

>  <Formula> (1,289)
C22H16F4N4OS

>  <MolWeight> (1,289)
460.4472528

>  <Cat> (1,289)
S8793

>  <Name> (1,289)
ULK-101

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
Autophagy

>  <Form> (1,289)
Free Base

>  <CAS> (1,289)
no cas

>  <URL> (1,289)
http://www.selleck.cn/products/ulk-101.html

$$$$

csChFnd80/01212114072D

 41 46  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,290)
6648

>  <Formula> (1,290)
C27H23F2N3O7S

>  <MolWeight> (1,290)
571.5492264

>  <Cat> (1,290)
S5952

>  <Name> (1,290)
Baloxavir marboxil

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Anti-infection

>  <Form> (1,290)
free base

>  <CAS> (1,290)
1985606-14-1

>  <URL> (1,290)
http://www.selleck.cn/products/baloxavir-marboxil.html

$$$$

csChFnd80/01212114072D

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 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 16 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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 21 24  1  0  0  0  0
 15 21  1  0  0  0  0
  9 11  1  0  0  0  0
  6  9  1  0  0  0  0
  4 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
6653

>  <Formula> (1,291)
C17H11ClF3N5O3

>  <MolWeight> (1,291)
425.7491496

>  <Cat> (1,291)
S6492

>  <Name> (1,291)
Doravirine (MK-1439)

>  <Synonyms> (1,291)
N/A

>  <Target> (1,291)
Reverse Transcriptas

>  <Form> (1,291)
free base

>  <CAS> (1,291)
1338225-97-0

>  <URL> (1,291)
http://www.selleck.cn/products/doravirine-mk-1439.html

$$$$

csChFnd80/01212114072D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    2.4268    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7618    5.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    5.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5798    4.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5673    1.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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  5 10  2  0  0  0  0
  5  7  1  0  0  0  0
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  8 12  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
6654

>  <Formula> (1,292)
C12H12O2

>  <MolWeight> (1,292)
188.22248

>  <Cat> (1,292)
S6493

>  <Name> (1,292)
n-Butylidenephthalide

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
Others

>  <Form> (1,292)
free base

>  <CAS> (1,292)
551-08-6

>  <URL> (1,292)
http://www.selleck.cn/products/n-butylidenephthalide.html

$$$$

csChFnd80/01212114072D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  3  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (1,293)
6655

>  <Formula> (1,293)
C9H5ClN4

>  <MolWeight> (1,293)
204.6158

>  <Cat> (1,293)
S6494

>  <Name> (1,293)
CCCP

>  <Synonyms> (1,293)
Carbonyl cyanide m-chlorophenyl hydrazone

>  <Target> (1,293)
Others

>  <Form> (1,293)
free base

>  <CAS> (1,293)
555-60-2

>  <URL> (1,293)
http://www.selleck.cn/products/cccp.html

$$$$

csChFnd80/01212114072D

 24 25  0  0  0  0  0  0  0  0999 V2000
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
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  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
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 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,294)
6682

>  <Formula> (1,294)
C19H18N2O3

>  <MolWeight> (1,294)
322.35782

>  <Cat> (1,294)
S6525

>  <Name> (1,294)
AG 555

>  <Synonyms> (1,294)
Tyrphostin B46

>  <Target> (1,294)
EGFR

>  <Form> (1,294)
free base

>  <CAS> (1,294)
133550-34-2

>  <URL> (1,294)
http://www.selleck.cn/products/ag555.html

$$$$

csChFnd80/01212114072D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  6 17  1  0  0  0  0
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  8 13  2  0  0  0  0
  8 18  1  0  0  0  0
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 14 16  2  0  0  0  0
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 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,295)
6697

>  <Formula> (1,295)
C11H9Cl2N3O3S

>  <MolWeight> (1,295)
334.17846

>  <Cat> (1,295)
S6555

>  <Name> (1,295)
AZD2098

>  <Synonyms> (1,295)
N/A

>  <Target> (1,295)
CCR

>  <Form> (1,295)
free base

>  <CAS> (1,295)
566203-88-1

>  <URL> (1,295)
http://www.selleck.cn/products/azd2098.html

$$$$

csChFnd80/01212114072D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.2100    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6349    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8473    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8473    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6349    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2100    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    2.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  1  0  0  0  0
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 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
  9 11  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,296)
6700

>  <Formula> (1,296)
C15H9ClFN3O2

>  <MolWeight> (1,296)
317.7022632

>  <Cat> (1,296)
S6562

>  <Name> (1,296)
KKL-35

>  <Synonyms> (1,296)
N/A

>  <Target> (1,296)
Anti-infection

>  <Form> (1,296)
free base

>  <CAS> (1,296)
865285-29-6

>  <URL> (1,296)
http://www.selleck.cn/products/kkl-35.html

$$$$

csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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PI4K

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free base

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1513879-21-4

>  <URL> (1,297)
http://www.selleck.cn/products/bqr695.html

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PI4K

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free base

>  <CAS> (1,298)
1513879-19-0

>  <URL> (1,298)
http://www.selleck.cn/products/kdu691.html

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Omadacycline tosylate

>  <Synonyms> (1,299)
N/A

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Anti-infection

>  <Form> (1,299)
tosylate

>  <CAS> (1,299)
1075240-43-5

>  <URL> (1,299)
http://www.selleck.cn/products/omadacycline-tosylate.html

$$$$

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 35 39  1  0  0  0  0
 30 33  1  0  0  0  0
  2 27  1  0  0  0  0
  9 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,300)
6741

>  <Formula> (1,300)
C29H28F4N4O4

>  <MolWeight> (1,300)
572.5506328

>  <Cat> (1,300)
S8873

>  <Name> (1,300)
Letermovir(AIC246)

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
Anti-infection

>  <Form> (1,300)
free base

>  <CAS> (1,300)
917389-32-3

>  <URL> (1,300)
http://www.selleck.cn/products/letermovir.html

$$$$

csChFnd80/01212114072D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.7487    9.8524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4273   11.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1341    9.7818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4662    6.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2922   10.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3461    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7547   11.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9669    9.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7391    6.3176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280    5.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9280    4.2139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5348    4.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7471    3.4787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9934    2.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5262    4.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9465    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9365    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3713    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
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  7 13  1  0  0  0  0
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 22 31  1  0  0  0  0
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 25 34  1  0  0  0  0
 29 35  2  0  0  0  0
 31 36  1  6  0  0  0
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 35 41  1  0  0  0  0
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 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  1  0  0  0
 46 50  1  6  0  0  0
 47 51  1  6  0  0  0
 47 48  1  0  0  0  0
 48 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (1,301)
6745

>  <Formula> (1,301)
C42H69NO15

>  <MolWeight> (1,301)
827.99496

>  <Cat> (1,301)
S4421

>  <Name> (1,301)
Josamycin

>  <Synonyms> (1,301)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (1,301)
Anti-infection

>  <Form> (1,301)
Free Base

>  <CAS> (1,301)
16846-24-5

>  <URL> (1,301)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/01212114072D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.3691    6.5596    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    5.8567    8.4720    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    7.0691    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4940    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    7.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    2.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567    4.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064    4.8699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    4.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2815    0.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4740    2.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 26  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,302)
6767

>  <Formula> (1,302)
C25H34CaN3O9PS

>  <MolWeight> (1,302)
623.668921

>  <Cat> (1,302)
S6581

>  <Name> (1,302)
Fosamprenavir calcium salt

>  <Synonyms> (1,302)
N/A

>  <Target> (1,302)
HIV Protease

>  <Form> (1,302)
Calcium salt

>  <CAS> (1,302)
226700-81-8

>  <URL> (1,302)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/01212114072D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   12.2113    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2150    6.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0863    6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4863    6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 12  2  0  0  0  0
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 13 18  1  0  0  0  0
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 14 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,303)
6768

>  <Formula> (1,303)
C21H21N3O3

>  <MolWeight> (1,303)
363.40974

>  <Cat> (1,303)
S6582

>  <Name> (1,303)
Ozenoxacin

>  <Synonyms> (1,303)
N/A

>  <Target> (1,303)
Anti-infection

>  <Form> (1,303)
Free Base

>  <CAS> (1,303)
245765-41-7

>  <URL> (1,303)
http://www.selleck.cn/products/ozenoxacin.html

$$$$

csChFnd80/01212114072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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ETC-1922159

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Wnt/beta-catenin

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Free Base

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1638250-96-0

>  <URL> (1,304)
http://www.selleck.cn/products/etc-159.html

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csChFnd80/01212114072D

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C24H23N7O4

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S6625

>  <Name> (1,305)
Temsavir (BMS-626529)

>  <Synonyms> (1,305)
N/A

>  <Target> (1,305)
HIV Protease

>  <Form> (1,305)
Free Base

>  <CAS> (1,305)
701213-36-7

>  <URL> (1,305)
http://www.selleck.cn/products/temsavir-bms-626529.html

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csChFnd80/01212114072D

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6786

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C23H15F2NO2

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375.3675064

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S6626

>  <Name> (1,306)
Brequinar

>  <Synonyms> (1,306)
NSC 368390, DuP-785

>  <Target> (1,306)
Dehydrogenase

>  <Form> (1,306)
Free Base

>  <CAS> (1,306)
96187-53-0

>  <URL> (1,306)
http://www.selleck.cn/products/brequinar.html

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6817

>  <Formula> (1,307)
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>  <MolWeight> (1,307)
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S6729

>  <Name> (1,307)
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>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
Anti-infection

>  <Form> (1,307)
Free Base

>  <CAS> (1,307)
441785-25-7

>  <URL> (1,307)
http://www.selleck.cn/products/besifovir.html

$$$$

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C16H17N3O2

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S6751

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Brevianamide F

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N/A

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Others

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Free Base

>  <CAS> (1,308)
38136-70-8

>  <URL> (1,308)
http://www.selleck.cn/products/brevianamide-f.html

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csChFnd80/01212114072D

 30 33  0  0  0  0  0  0  0  0999 V2000
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6847

>  <Formula> (1,309)
C19H13F5N6

>  <MolWeight> (1,309)
420.338736

>  <Cat> (1,309)
S8820

>  <Name> (1,309)
PTC596

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
BMI-1

>  <Form> (1,309)
Free Base

>  <CAS> (1,309)
1610964-64-1

>  <URL> (1,309)
http://www.selleck.cn/products/ptc596.html

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csChFnd80/01212114072D

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>  <Mol_ID> (1,310)
6892

>  <Formula> (1,310)
C14H16BNO

>  <MolWeight> (1,310)
225.09394

>  <Cat> (1,310)
S6657

>  <Name> (1,310)
2-Aminoethyl Diphenylborinate

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
TRP Channel

>  <Form> (1,310)
Free Base

>  <CAS> (1,310)
524-95-8

>  <URL> (1,310)
http://www.selleck.cn/products/2-aminoethyl-diphenylborinate.html

$$$$

csChFnd80/01212114072D

 16 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,311)
6905

>  <Formula> (1,311)
C13H9NOSe

>  <MolWeight> (1,311)
274.17666

>  <Cat> (1,311)
S6676

>  <Name> (1,311)
Ebselen

>  <Synonyms> (1,311)
DR 3305,SPI-1005,PZ-51

>  <Target> (1,311)
Anti-infection

>  <Form> (1,311)
Free Base

>  <CAS> (1,311)
60940-34-3

>  <URL> (1,311)
http://www.selleck.cn/products/ebselen.html

$$$$

csChFnd80/01212114072D

 33 36  0  0  0  0  0  0  0  0999 V2000
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6910

>  <Formula> (1,312)
C23H24N4O6

>  <MolWeight> (1,312)
452.45986

>  <Cat> (1,312)
S6689

>  <Name> (1,312)
Merimepodib

>  <Synonyms> (1,312)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (1,312)
Dehydrogenase

>  <Form> (1,312)
Free Base

>  <CAS> (1,312)
198821-22-6

>  <URL> (1,312)
http://www.selleck.cn/products/merimepodib.html

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M  END
>  <Mol_ID> (1,313)
6926

>  <Formula> (1,313)
C48H28O30

>  <MolWeight> (1,313)
1084.71792

>  <Cat> (1,313)
S9131

>  <Name> (1,313)
Punicalagin

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
Immunology & Inflammation related

>  <Form> (1,313)
Free Base

>  <CAS> (1,313)
65995-63-3

>  <URL> (1,313)
http://www.selleck.cn/products/punicalagin.html

$$$$

csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.4036    4.8510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,314)
6938

>  <Formula> (1,314)
C15H13N3O2S

>  <MolWeight> (1,314)
299.34762

>  <Cat> (1,314)
S2418

>  <Name> (1,314)
Frentizole

>  <Synonyms> (1,314)
Frentizol

>  <Target> (1,314)
Beta Amyloid

>  <Form> (1,314)
Free Base

>  <CAS> (1,314)
26130-02-9

>  <URL> (1,314)
http://www.selleck.cn/products/frentizole.html

$$$$

csChFnd80/01212114072D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,315)
6949

>  <Formula> (1,315)
C13H17N3O2

>  <MolWeight> (1,315)
247.29298

>  <Cat> (1,315)
S2444

>  <Name> (1,315)
Parbendazole

>  <Synonyms> (1,315)
SKF 29044

>  <Target> (1,315)
Microtubule Associated

>  <Form> (1,315)
Free Base

>  <CAS> (1,315)
14255-87-9

>  <URL> (1,315)
http://www.selleck.cn/products/parbendazole.html

$$$$

csChFnd80/01212114072D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4985    2.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,316)
6954

>  <Formula> (1,316)
C12H13N3O3S

>  <MolWeight> (1,316)
279.31492

>  <Cat> (1,316)
S2600

>  <Name> (1,316)
Fexinidazole

>  <Synonyms> (1,316)
HOE-239, Fexinidazole Winthrop

>  <Target> (1,316)
DNA/RNA Synthesis

>  <Form> (1,316)
Free Base

>  <CAS> (1,316)
59729-37-2

>  <URL> (1,316)
http://www.selleck.cn/products/fexinidazole.html

$$$$

csChFnd80/01212114072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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KLF

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no cas

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http://www.selleckchem.com/products/sr18662.html

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S8962

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>  <Synonyms> (1,318)
N/A

>  <Target> (1,318)
HDAC

>  <Form> (1,318)
Free Base

>  <CAS> (1,318)
1550053-02-5

>  <URL> (1,318)
http://www.selleckchem.com/products/brd3308.html

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Act D, RASP-101

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Antineoplastic and I

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Free Base

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50-76-0

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C13H19N3O7

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329.30586

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S8969

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EIDD-2801

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N/A

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Anti-infection

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Free Base

>  <CAS> (1,320)
2349386-89-4

>  <URL> (1,320)
http://www.selleckchem.com/products/eidd-2801.html

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csChFnd80/01212114072D

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C16H21NO2

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S8970

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HQNO

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2-heptyl-4-hydroxyquinoline-N-oxide

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Free Base

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341-88-8

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http://www.selleckchem.com/products/hqno.html

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C20H13FN4O2

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N/A

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p38 MAPK

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Free Base

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152121-53-4

>  <URL> (1,322)
http://www.selleckchem.com/products/pd-169316.html

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Anti-infection

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>  <CAS> (1,323)
838810-96-1

>  <URL> (1,323)
http://www.selleckchem.com/products/mac-545496.html

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csChFnd80/01212114072D

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>  <CAS> (1,325)
1191237-69-0

>  <URL> (1,325)
http://www.selleckchem.com/products/gs-441524.html

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csChFnd80/01212114072D

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Dyes

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Free Base

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7240-90-6

>  <URL> (1,326)
http://www.selleckchem.com/products/x-gal.html

$$$$

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>  <Formula> (1,327)
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>  <MolWeight> (1,327)
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>  <Synonyms> (1,327)
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>  <Target> (1,327)
PROTAC

>  <Form> (1,327)
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>  <CAS> (1,327)
no cas

>  <URL> (1,327)
http://www.selleckchem.com/products/gmb-475.html

$$$$

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 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,328)
7036

>  <Formula> (1,328)
C21H16ClFN2O3S

>  <MolWeight> (1,328)
430.8797432

>  <Cat> (1,328)
S8954

>  <Name> (1,328)
STING agonist-1 (G10)

>  <Synonyms> (1,328)
N/A

>  <Target> (1,328)
STING

>  <Form> (1,328)
Free Base

>  <CAS> (1,328)
702662-50-8

>  <URL> (1,328)
http://www.selleckchem.com/products/sting-agonist-1-g10.html

$$$$

csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,329)
7044

>  <Formula> (1,329)
C18H18N2O5

>  <MolWeight> (1,329)
342.34592

>  <Cat> (1,329)
S0129

>  <Name> (1,329)
SB-297006

>  <Synonyms> (1,329)
N/A

>  <Target> (1,329)
CCR

>  <Form> (1,329)
Free Base

>  <CAS> (1,329)
58816-69-6

>  <URL> (1,329)
http://www.selleckchem.com/products/sb297006.html

$$$$

csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,330)
7053

>  <Formula> (1,330)
C18H13ClF3N3O2

>  <MolWeight> (1,330)
395.7629296

>  <Cat> (1,330)
S0285

>  <Name> (1,330)
Bay?41-4109?racemate

>  <Synonyms> (1,330)
BAY41-4109  Racemic

>  <Target> (1,330)
Anti-infection

>  <Form> (1,330)
Free Base

>  <CAS> (1,330)
298708-79-9

>  <URL> (1,330)
http://www.selleckchem.com/products/bay41-4109-racemic.html

$$$$

csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,331)
7061

>  <Formula> (1,331)
C18H18F3N3O3

>  <MolWeight> (1,331)
381.3490296

>  <Cat> (1,331)
S0436

>  <Name> (1,331)
Pleconaril

>  <Synonyms> (1,331)
APO-P001, Picovir, VP 63843, WIN 63843

>  <Target> (1,331)
Anti-infection

>  <Form> (1,331)
Free Base

>  <CAS> (1,331)
153168-05-9

>  <URL> (1,331)
http://www.selleckchem.com/products/pleconaril.html

$$$$

csChFnd80/01212114072D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,332)
7062

>  <Formula> (1,332)
C8H11N5O2

>  <MolWeight> (1,332)
209.20524

>  <Cat> (1,332)
S0443

>  <Name> (1,332)
Desciclovir

>  <Synonyms> (1,332)
DCV, 6-Deoxyacyclovir, BW A515U

>  <Target> (1,332)
Anti-infection

>  <Form> (1,332)
Free Base

>  <CAS> (1,332)
84408-37-7

>  <URL> (1,332)
http://www.selleckchem.com/products/desciclovir.html

$$$$

csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,333)
7065

>  <Formula> (1,333)
C22H17FN4O2

>  <MolWeight> (1,333)
388.3943832

>  <Cat> (1,333)
S0470

>  <Name> (1,333)
RSV604

>  <Synonyms> (1,333)
A-60444

>  <Target> (1,333)
Anti-infection

>  <Form> (1,333)
Free Base

>  <CAS> (1,333)
676128-63-5

>  <URL> (1,333)
http://www.selleckchem.com/products/rsv604.html

$$$$

csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,334)
7078

>  <Formula> (1,334)
C32H43ClN2O9

>  <MolWeight> (1,334)
635.14482

>  <Cat> (1,334)
S2447

>  <Name> (1,334)
Ansamitocin P-3

>  <Synonyms> (1,334)
Antibiotic C 15003P3

>  <Target> (1,334)
ADC Cytotoxin

>  <Form> (1,334)
Free Base

>  <CAS> (1,334)
66584-72-3

>  <URL> (1,334)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

$$$$

csChFnd80/01212114072D

 29 33  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
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M  END
>  <Mol_ID> (1,335)
7093

>  <Formula> (1,335)
C20H19ClN6O2

>  <MolWeight> (1,335)
410.85686

>  <Cat> (1,335)
S6837

>  <Name> (1,335)
R-10015

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
LIM kinase

>  <Form> (1,335)
Free Base

>  <CAS> (1,335)
2097938-51-5

>  <URL> (1,335)
http://www.selleckchem.com/products/r-10015.html

$$$$

csChFnd80/01212114072D

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  8 13  1  6  0  0  0
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M  END
>  <Mol_ID> (1,336)
7098

>  <Formula> (1,336)
C10H13FN2O4

>  <MolWeight> (1,336)
244.2196232

>  <Cat> (1,336)
S6848

>  <Name> (1,336)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (1,336)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (1,336)
Reverse Transcriptas

>  <Form> (1,336)
Free Base

>  <CAS> (1,336)
25526-93-6

>  <URL> (1,336)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/01212114072D

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  6  7  2  0  0  0  0
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M  END
>  <Mol_ID> (1,337)
7104

>  <Formula> (1,337)
C30H28O8

>  <MolWeight> (1,337)
516.53852

>  <Cat> (1,337)
S7862

>  <Name> (1,337)
Rottlerin

>  <Synonyms> (1,337)
Mallotoxin, NSC 56346, NSC 94525

>  <Target> (1,337)
PKC

>  <Form> (1,337)
Free Base

>  <CAS> (1,337)
82-08-6

>  <URL> (1,337)
http://www.selleckchem.com/products/rottlerin.html

$$$$

csChFnd80/01212114072D

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 16 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,338)
7121

>  <Formula> (1,338)
C12H20N4O6S

>  <MolWeight> (1,338)
348.3754

>  <Cat> (1,338)
S0074

>  <Name> (1,338)
Relebactam

>  <Target> (1,338)
¦Â-lactamase

>  <Form> (1,338)
free base

>  <CAS> (1,338)
1174018-99-5

>  <URL> (1,338)
http://www.selleckchem.com/products/relebactam.html

$$$$

csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,339)
7122

>  <Formula> (1,339)
C16H10ClF3N2O

>  <MolWeight> (1,339)
338.7116096

>  <Cat> (1,339)
S0076

>  <Name> (1,339)
ABX464

>  <Target> (1,339)
Anti-infection

>  <Form> (1,339)
free base

>  <CAS> (1,339)
1258453-75-6

>  <URL> (1,339)
http://www.selleckchem.com/products/abx464.html

$$$$

csChFnd80/01212114072D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,340)
7123

>  <Formula> (1,340)
C25H40N8O2

>  <MolWeight> (1,340)
484.6375

>  <Cat> (1,340)
S0085

>  <Name> (1,340)
BMS-813160

>  <Target> (1,340)
CCR

>  <Form> (1,340)
free base

>  <CAS> (1,340)
1286279-29-5

>  <URL> (1,340)
http://www.selleckchem.com/products/bms813160.html

$$$$

csChFnd80/01212114072D

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>  <Mol_ID> (1,341)
7137

>  <Formula> (1,341)
C20H24Cl3N3O

>  <MolWeight> (1,341)
428.78306

>  <Cat> (1,341)
S0188

>  <Name> (1,341)
GSK369796 Dihydrochloride

>  <Target> (1,341)
Potassium Channel

>  <Form> (1,341)
Dihydrochloride

>  <CAS> (1,341)
1010411-21-8

>  <URL> (1,341)
http://www.selleckchem.com/products/gsk369796.html

$$$$

csChFnd80/01212114072D

 29 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,342)
7142

>  <Formula> (1,342)
C23H25ClN4O

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408.9238

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S0219

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ML241 hydrochloride

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ATPase

>  <Form> (1,342)
free base

>  <CAS> (1,342)
2070015-13-1

>  <URL> (1,342)
http://www.selleckchem.com/products/ml-241-hcl.html

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csChFnd80/01212114072D

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7158

>  <Formula> (1,343)
C21H22FN3

>  <MolWeight> (1,343)
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>  <Cat> (1,343)
S0378

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MBP146-78

>  <Target> (1,343)
PKG

>  <Form> (1,343)
free base

>  <CAS> (1,343)
188343-77-3

>  <URL> (1,343)
http://www.selleckchem.com/products/mbp146-78.html

$$$$

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7168

>  <Formula> (1,344)
C21H30N3NaO8S

>  <MolWeight> (1,344)
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S0475

>  <Name> (1,344)
GC376

>  <Target> (1,344)
3C-Like Protease

>  <Form> (1,344)
free base

>  <CAS> (1,344)
1416992-39-6

>  <URL> (1,344)
http://www.selleckchem.com/products/gc376-sodium.html

$$$$

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>  <Mol_ID> (1,345)
7181

>  <Formula> (1,345)
C17H17N3O

>  <MolWeight> (1,345)
279.33638

>  <Cat> (1,345)
S0777

>  <Name> (1,345)
APX-115 free base

>  <Target> (1,345)
NADPH-oxidase

>  <Form> (1,345)
free base

>  <CAS> (1,345)
1270084-92-8

>  <URL> (1,345)
http://www.selleckchem.com/products/apx-115-free-base.html

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7183

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C11H15ClN4O4

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3-Deazaadenosine hydrochloride

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TNF-alpha

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hydrochloride

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86583-19-9

>  <URL> (1,346)
http://www.selleckchem.com/products/3-deazaadenosine-hydrochloride.html

$$$$

csChFnd80/01212114072D

 27 32  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5792    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7917    2.0927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.0041    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6414    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7958    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 11 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,347)
7188

>  <Formula> (1,347)
C21H17NO5

>  <MolWeight> (1,347)
363.36338

>  <Cat> (1,347)
S0906

>  <Name> (1,347)
6-Methoxydihydrosanguinarine

>  <Target> (1,347)
Anti-infection

>  <Form> (1,347)
free base

>  <CAS> (1,347)
151890-26-5

>  <URL> (1,347)
http://www.selleckchem.com/products/6-methoxydihydrosanguinarine.html

$$$$

csChFnd80/01212114072D

 18 21  0  0  0  0  0  0  0  0999 V2000
    3.3940    5.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    7.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.5107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.6377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5194    1.3649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1369    2.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8843    4.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8843    1.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2079    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  6  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  6  0  0  0
  6 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  6  0  0  0
  6 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,348)
7189

>  <Formula> (1,348)
C13H15NO2

>  <MolWeight> (1,348)
217.2637

>  <Cat> (1,348)
S0917

>  <Name> (1,348)
Allosecurinin

>  <Target> (1,348)
Anti-infection

>  <Form> (1,348)
free base

>  <CAS> (1,348)
884-68-4

>  <URL> (1,348)
http://www.selleckchem.com/products/allosecurinin.html

$$$$

csChFnd80/01212114072D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    7.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1244    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333   11.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   11.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4244    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    6.3147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.9147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9458    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1582    2.8049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
7198

>  <Formula> (1,349)
C14H8N2O8S2

>  <MolWeight> (1,349)
396.35192

>  <Cat> (1,349)
S2764

>  <Name> (1,349)
DTNB

>  <Target> (1,349)
Anti-infection

>  <Form> (1,349)
free base

>  <CAS> (1,349)
69-78-3

>  <URL> (1,349)
http://www.selleckchem.com/products/dtnb.html

$$$$

csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
7201

>  <Formula> (1,350)
C10H14O

>  <MolWeight> (1,350)
150.21756

>  <Cat> (1,350)
S3205

>  <Name> (1,350)
Perillaldehyde

>  <Target> (1,350)
AhR

>  <Form> (1,350)
free base

>  <CAS> (1,350)
18031-40-8

>  <URL> (1,350)
http://www.selleckchem.com/products/perillaldehyde.html

$$$$

csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.7927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,351)
7203

>  <Formula> (1,351)
C9H10O3

>  <MolWeight> (1,351)
166.1739

>  <Cat> (1,351)
S3210

>  <Name> (1,351)
3'-Hydroxy-4'-methoxyacetophenone

>  <Target> (1,351)
Anti-infection

>  <Form> (1,351)
free base

>  <CAS> (1,351)
6100-74-9

>  <URL> (1,351)
http://www.selleckchem.com/products/3-hydroxy-4-methoxyacetophenone.html

$$$$

csChFnd80/01212114072D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,352)
7204

>  <Formula> (1,352)
C9H12O3

>  <MolWeight> (1,352)
168.18978

>  <Cat> (1,352)
S3213

>  <Name> (1,352)
Veratryl alcohol

>  <Target> (1,352)
Others

>  <Form> (1,352)
free base

>  <CAS> (1,352)
93-03-8

>  <URL> (1,352)
http://www.selleckchem.com/products/veratryl-alcohol.html

$$$$

csChFnd80/01212114072D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,353)
7209

>  <Formula> (1,353)
C7H7NO2

>  <MolWeight> (1,353)
137.13598

>  <Cat> (1,353)
S3220

>  <Name> (1,353)
Trigonelline

>  <Target> (1,353)
Phospholipase (e.g. 

>  <Form> (1,353)
free base

>  <CAS> (1,353)
535-83-1

>  <URL> (1,353)
http://www.selleckchem.com/products/trigonelline.html

$$$$

csChFnd80/01212114072D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    3.1732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3372    4.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0858    2.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0858    5.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    2.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    3.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8173    4.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5496    5.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    3.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    5.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    4.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4720    6.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  1  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,354)
7213

>  <Formula> (1,354)
C20H28O2

>  <MolWeight> (1,354)
300.43512

>  <Cat> (1,354)
S3226

>  <Name> (1,354)
Dehydroabietic acid

>  <Target> (1,354)
Anti-infection

>  <Form> (1,354)
free base

>  <CAS> (1,354)
1740-19-8

>  <URL> (1,354)
http://www.selleckchem.com/products/dehydroabietic-acid.html

$$$$

csChFnd80/01212114072D

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.4907    9.9985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    9.9985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2725    7.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    6.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    5.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    8.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    2.1338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695    6.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110    3.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3110    2.1047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8309    3.5338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5793    4.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1013    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432    1.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0432    4.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2556    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2556    3.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    6.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0208    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5295    4.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583    7.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2780    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5409    5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    8.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    7.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822    8.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9656    5.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    9.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3 28  1  0  0  0  0
  3 34  1  0  0  0  0
  4 29  1  0  0  0  0
  4 35  1  0  0  0  0
  5 32  1  0  0  0  0
  5 36  1  0  0  0  0
  6 33  1  0  0  0  0
  6 37  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 13  1  0  0  0  0
 10 16  1  6  0  0  0
 11 12  1  1  0  0  0
 11 17  1  0  0  0  0
 18 14  1  6  0  0  0
 15 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
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 20 24  2  0  0  0  0
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 23 28  1  0  0  0  0
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 25 27  1  0  0  0  0
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 26 31  2  0  0  0  0
 28 29  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,355)
7221

>  <Formula> (1,355)
C29H42Cl2N2O4

>  <MolWeight> (1,355)
553.56078

>  <Cat> (1,355)
S3239

>  <Name> (1,355)
Emetine Dihydrochloride

>  <Target> (1,355)
HIF

>  <Form> (1,355)
Dihydrochloride

>  <CAS> (1,355)
316-42-7

>  <URL> (1,355)
http://www.selleckchem.com/products/emetine-dihydrochloride.html

$$$$

csChFnd80/01212114072D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.5495    0.8200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5495    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,356)
7231

>  <Formula> (1,356)
C5H7NOS

>  <MolWeight> (1,356)
129.18018

>  <Cat> (1,356)
S3251

>  <Name> (1,356)
Goitrin

>  <Target> (1,356)
Anti-infection

>  <Form> (1,356)
free base

>  <CAS> (1,356)
13190-34-6

>  <URL> (1,356)
http://www.selleckchem.com/products/goitrin.html

$$$$

csChFnd80/01212114072D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  8  1  0  0  0  0
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M  END
>  <Mol_ID> (1,357)
7240

>  <Formula> (1,357)
C21H26O6

>  <MolWeight> (1,357)
374.42754

>  <Cat> (1,357)
S3261

>  <Name> (1,357)
Myrislignan

>  <Target> (1,357)
Interleukins

>  <Form> (1,357)
free base

>  <CAS> (1,357)
171485-39-5

>  <URL> (1,357)
http://www.selleckchem.com/products/myrislignan.html

$$$$

csChFnd80/01212114072D

 30 35  0  0  0  0  0  0  0  0999 V2000
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 18 25  2  0  0  0  0
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 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,358)
7246

>  <Formula> (1,358)
C23H23NO6

>  <MolWeight> (1,358)
409.43182

>  <Cat> (1,358)
S3269

>  <Name> (1,358)
Acetylcorynoline

>  <Target> (1,358)
Anti-infection

>  <Form> (1,358)
free base

>  <CAS> (1,358)
18797-80-3

>  <URL> (1,358)
http://www.selleckchem.com/products/acetylcorynoline.html

$$$$

csChFnd80/01212114072D

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>  <Mol_ID> (1,359)
7247

>  <Formula> (1,359)
C23H34O15

>  <MolWeight> (1,359)
550.50706

>  <Cat> (1,359)
S3270

>  <Name> (1,359)
Genipin 1-O-beta-D-gentiobioside

>  <Target> (1,359)
Anti-infection

>  <Form> (1,359)
free base

>  <CAS> (1,359)
29307-60-6

>  <URL> (1,359)
http://www.selleckchem.com/products/genipin-1-o-beta-d-gentiobioside.html

$$$$

csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,360)
7250

>  <Formula> (1,360)
C30H16O8

>  <MolWeight> (1,360)
504.44324

>  <Cat> (1,360)
S3273

>  <Name> (1,360)
Hypericin

>  <Target> (1,360)
MAO

>  <Form> (1,360)
free base

>  <CAS> (1,360)
548-04-9

>  <URL> (1,360)
http://www.selleckchem.com/products/hypericin.html

$$$$

csChFnd80/01212114072D

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7255

>  <Formula> (1,361)
C51H82O20

>  <MolWeight> (1,361)
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>  <Cat> (1,361)
S3279

>  <Name> (1,361)
Polyphyllin B (Formosanin C)

>  <Target> (1,361)
Anti-infection

>  <Form> (1,361)
free base

>  <CAS> (1,361)
50773-42-7

>  <URL> (1,361)
http://www.selleckchem.com/products/polyphyllin-b-formosanin-c-.html

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csChFnd80/01212114072D

 20 23  0  0  0  0  0  0  0  0999 V2000
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7256

>  <Formula> (1,362)
C15H18O2

>  <MolWeight> (1,362)
230.30222

>  <Cat> (1,362)
S3280

>  <Name> (1,362)
Linderene

>  <Target> (1,362)
Anti-infection

>  <Form> (1,362)
free base

>  <CAS> (1,362)
26146-27-0

>  <URL> (1,362)
http://www.selleckchem.com/products/linderene.html

$$$$

csChFnd80/01212114072D

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7262

>  <Formula> (1,363)
C36H58O10

>  <MolWeight> (1,363)
650.83972

>  <Cat> (1,363)
S3287

>  <Name> (1,363)
Rosamultin

>  <Target> (1,363)
HIV Protease

>  <Form> (1,363)
free base

>  <CAS> (1,363)
88515-58-6

>  <URL> (1,363)
http://www.selleckchem.com/products/rosamultin.html

$$$$

csChFnd80/01212114072D

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>  <Mol_ID> (1,364)
7263

>  <Formula> (1,364)
C30H40O6

>  <MolWeight> (1,364)
496.635

>  <Cat> (1,364)
S3288

>  <Name> (1,364)
Absinthin

>  <Target> (1,364)
MMP

>  <Form> (1,364)
free base

>  <CAS> (1,364)
1362-42-1

>  <URL> (1,364)
http://www.selleckchem.com/products/absinthin.html

$$$$

csChFnd80/01212114072D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,365)
7264

>  <Formula> (1,365)
C19H12O7

>  <MolWeight> (1,365)
352.29438

>  <Cat> (1,365)
S3289

>  <Name> (1,365)
Daphnoretin

>  <Target> (1,365)
PKC

>  <Form> (1,365)
free base

>  <CAS> (1,365)
2034-69-7

>  <URL> (1,365)
http://www.selleckchem.com/products/daphnoretin.html

$$$$

csChFnd80/01212114072D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,366)
7269

>  <Formula> (1,366)
C21H22O11

>  <MolWeight> (1,366)
450.39278

>  <Cat> (1,366)
S3295

>  <Name> (1,366)
Taxifolin 7-rhamnoside

>  <Target> (1,366)
Anti-infection

>  <Form> (1,366)
free base

>  <CAS> (1,366)
137592-12-2

>  <URL> (1,366)
http://www.selleckchem.com/products/taxifolin-7-rhamnoside.html

$$$$

csChFnd80/01212114072D

 37 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,367)
7275

>  <Formula> (1,367)
C25H24O12

>  <MolWeight> (1,367)
516.45086

>  <Cat> (1,367)
S3301

>  <Name> (1,367)
Cynarin

>  <Target> (1,367)
CD markers

>  <Form> (1,367)
free base

>  <CAS> (1,367)
30964-13-7

>  <URL> (1,367)
http://www.selleckchem.com/products/cynarin.html

$$$$

csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,368)
7281

>  <Formula> (1,368)
C16H12O5

>  <MolWeight> (1,368)
284.26348

>  <Cat> (1,368)
S3307

>  <Name> (1,368)
Galangin 3-methyl ether

>  <Target> (1,368)
Anti-infection

>  <Form> (1,368)
free base

>  <CAS> (1,368)
6665-74-3

>  <URL> (1,368)
http://www.selleckchem.com/products/galangin-3-methyl-ether.html

$$$$

csChFnd80/01212114072D

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7282

>  <Formula> (1,369)
C13H12O9

>  <MolWeight> (1,369)
312.22898

>  <Cat> (1,369)
S3308

>  <Name> (1,369)
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>  <Target> (1,369)
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>  <Form> (1,369)
free base

>  <CAS> (1,369)
67879-58-7

>  <URL> (1,369)
http://www.selleckchem.com/products/caftaric-acid.html

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csChFnd80/01212114072D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,370)
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>  <Formula> (1,370)
C10H6N2O3S2

>  <MolWeight> (1,370)
266.29624

>  <Cat> (1,370)
S6801

>  <Name> (1,370)
AKOS B018304

>  <Target> (1,370)
Anti-infection

>  <Form> (1,370)
free base

>  <CAS> (1,370)
6308-22-1

>  <URL> (1,370)
http://www.selleckchem.com/products/akos-b018304.html

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csChFnd80/01212114072D

 15 15  0  0  0  0  0  0  0  0999 V2000
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7293

>  <Formula> (1,371)
C11H15NO3

>  <MolWeight> (1,371)
209.2417

>  <Cat> (1,371)
S6802

>  <Name> (1,371)
Etosalamide

>  <Target> (1,371)
Anti-infection

>  <Form> (1,371)
free base

>  <CAS> (1,371)
15302-15-5

>  <URL> (1,371)
http://www.selleckchem.com/products/etosalamide.html

$$$$

csChFnd80/01212114072D

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7295

>  <Formula> (1,372)
C27H24N6

>  <MolWeight> (1,372)
432.51966

>  <Cat> (1,372)
S6811

>  <Name> (1,372)
Miransertib (ARQ-092)

>  <Target> (1,372)
Akt

>  <Form> (1,372)
free base

>  <CAS> (1,372)
1313881-70-7

>  <URL> (1,372)
http://www.selleckchem.com/products/miransertib.html

$$$$

csChFnd80/01212114072D

 35 38  0  0  0  0  0  0  0  0999 V2000
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7296

>  <Formula> (1,373)
C24H19F4N5O2

>  <MolWeight> (1,373)
485.4335728

>  <Cat> (1,373)
S6817

>  <Name> (1,373)
VU6015929

>  <Target> (1,373)
DDR

>  <Form> (1,373)
free base

>  <CAS> (1,373)
no

>  <URL> (1,373)
http://www.selleckchem.com/products/vu6015929.html

$$$$

csChFnd80/01212114072D

 23 25  0  0  0  0  0  0  0  0999 V2000
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1093070-16-6

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csChFnd80/01212114072D

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S6854

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Nucleoside Analog/An

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free base

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928659-17-0

>  <URL> (1,375)
http://www.selleckchem.com/products/triazavirin.html

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csChFnd80/01212114072D

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>  <Formula> (1,376)
C13H26O4

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>  <Name> (1,376)
Glyceryl monocaprate (Monocaprin)

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Anti-infection

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free base

>  <CAS> (1,376)
26402-22-2

>  <URL> (1,376)
http://www.selleckchem.com/products/monocaprin.html

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csChFnd80/01212114072D

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CCR

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497223-25-3

>  <URL> (1,377)
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157-03-9

>  <URL> (1,378)
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Pibrentasvir (ABT-530)

>  <Target> (1,379)
HCV Protease

>  <Form> (1,379)
free base

>  <CAS> (1,379)
1353900-92-1

>  <URL> (1,379)
http://www.selleckchem.com/products/pibrentasvir-abt-530-.html

$$$$

csChFnd80/01212114072D

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>  <Formula> (1,380)
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>  <MolWeight> (1,380)
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>  <Cat> (1,380)
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>  <Name> (1,380)
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>  <Target> (1,380)
Aurora Kinase

>  <Form> (1,380)
free base

>  <CAS> (1,380)
No

>  <URL> (1,380)
http://www.selleckchem.com/products/sp-146.html

$$$$

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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  8 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  5 20  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 19  1  0  0  0  0
 27 30  2  0  0  0  0
  1 31  1  6  0  0  0
  2 32  1  1  0  0  0
  3 34  1  1  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,381)
7377

>  <Formula> (1,381)
C28H26N4O3

>  <MolWeight> (1,381)
466.53104

>  <Cat> (1,381)
S1421

>  <Name> (1,381)
Staurosporine

>  <Synonyms> (1,381)
CGP 41251

>  <Target> (1,381)
PKC,ADC Cytotoxin,PKA,S6 Kinase,CaMK,PKG i

>  <Form> (1,381)
Free Base

>  <CAS> (1,381)
62996-74-1

>  <URL> (1,381)
https://www.selleckchem.com/products/Staurosporine.html

$$$$

csChFnd80/01212114072D

  9 10  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,382)
7382

>  <Formula> (1,382)
C8H7N

>  <MolWeight> (1,382)
117.14788

>  <Cat> (1,382)
S6358

>  <Name> (1,382)
Indole

>  <Synonyms> (1,382)
2,3-Benzopyrrole

>  <Target> (1,382)
others

>  <Form> (1,382)
Free Base

>  <CAS> (1,382)
120-72-9

>  <URL> (1,382)
https://www.selleckchem.com/products/indole.html

$$$$

csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  3 11  1  0  0  0  0
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  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
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 12 17  2  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,383)
7388

>  <Formula> (1,383)
C22H22N2O2

>  <MolWeight> (1,383)
346.42228

>  <Cat> (1,383)
S0515

>  <Name> (1,383)
PLpro inhibitor

>  <Synonyms> (1,383)
N/A

>  <Target> (1,383)
DUB. Anti-infection

>  <Form> (1,383)
Free Base

>  <CAS> (1,383)
1093070-14-4

>  <URL> (1,383)
https://www.selleckchem.com/products/plpro-inhibitor.html

$$$$

csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 12 13  1  0  0  0  0
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 14 20  1  6  0  0  0
 10 12  1  0  0  0  0
  4  9  1  0  0  0  0
 12 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,384)
7407

>  <Formula> (1,384)
C15H23NO4

>  <MolWeight> (1,384)
281.34742

>  <Cat> (1,384)
S7418

>  <Name> (1,384)
Cycloheximide

>  <Synonyms> (1,384)
Actidione, Naramycin A, CHX

>  <Target> (1,384)
Others

>  <Form> (1,384)
Free Base

>  <CAS> (1,384)
66-81-9

>  <URL> (1,384)
https://www.selleckchem.com/products/cycloheximide.html

$$$$

csChFnd80/01212114072D

 68 76  0  0  0  0  0  0  0  0999 V2000
   10.8957    3.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5342    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7516    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5342    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9690    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 18 45  1  1  0  0  0
 16 46  1  1  0  0  0
 43 47  1  0  0  0  0
 48 42  1  6  0  0  0
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 50 51  1  0  0  0  0
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 49 56  1  1  0  0  0
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 58 47  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 58  1  0  0  0  0
 60 64  1  1  0  0  0
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 61 67  1  6  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (1,385)
7441

>  <Formula> (1,385)
C48H78O17

>  <MolWeight> (1,385)
927.12272

>  <Cat> (1,385)
S9278

>  <Name> (1,385)
Saikosaponin C

>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
Anti-infection

>  <Form> (1,385)
Free Base

>  <CAS> (1,385)
20736-08-7

>  <URL> (1,385)
https://www.selleckchem.com/products/saikosaponin-c.html

$$$$

csChFnd80/01212114072D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.2113    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4255    8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7790    3.4421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  5  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 21  1  0  0  0  0
 21 24  1  6  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,386)
7442

>  <Formula> (1,386)
C16H18O10

>  <MolWeight> (1,386)
370.30812

>  <Cat> (1,386)
S9296

>  <Name> (1,386)
Fraxin

>  <Synonyms> (1,386)
Fraxetin-8-O-glucoside

>  <Target> (1,386)
Immunology & Inflammation related/Anti-infec

>  <Form> (1,386)
Free Base

>  <CAS> (1,386)
524-30-1

>  <URL> (1,386)
https://www.selleckchem.com/products/fraxin.html

$$$$

csChFnd80/01212114072D

 78 87  0  0  0  0  0  0  0  0999 V2000
   13.3341    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9091    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1216    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6968    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9091    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6968    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9091    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4843    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9091    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,387)
7452

>  <Formula> (1,387)
C50H83NO21

>  <MolWeight> (1,387)
1034.18812

>  <Cat> (1,387)
S9444

>  <Name> (1,387)
Tomatine

>  <Synonyms> (1,387)
lycopersicin

>  <Target> (1,387)
Anti-infection

>  <Form> (1,387)
Free Base

>  <CAS> (1,387)
17406-45-0

>  <URL> (1,387)
https://www.selleckchem.com/products/tomatine.html

$$$$

csChFnd80/01212114072D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,388)
7474

>  <Formula> (1,388)
C17H11Br2NO2

>  <MolWeight> (1,388)
421.08274

>  <Cat> (1,388)
S0146

>  <Name> (1,388)
Broxaldine

>  <Synonyms> (1,388)
Brobenzoxaldine, AL307

>  <Target> (1,388)
anti-infection

>  <Form> (1,388)
Free Base

>  <CAS> (1,388)
3684-46-6

>  <URL> (1,388)
https://www.selleckchem.com/products/broxaldine.html

$$$$

csChFnd80/01212114072D

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.7104    1.9725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.3429    2.7445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1211    2.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8271    5.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487    3.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    4.1995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606    4.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0612    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7067    3.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3276    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6974    4.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9458    4.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7243    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 18  2  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 15  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,389)
7475

>  <Formula> (1,389)
C14H10BrN3O2S

>  <MolWeight> (1,389)
364.2171

>  <Cat> (1,389)
S0147

>  <Name> (1,389)
KKL-10

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
anti-infection

>  <Form> (1,389)
Free Base

>  <CAS> (1,389)
952849-76-2

>  <URL> (1,389)
https://www.selleckchem.com/products/kkl-10.html

$$$$

csChFnd80/01212114072D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.7044    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2168    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3043    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    1.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    3.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    6.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1545    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    3.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    5.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5795    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7919    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,390)
7487

>  <Formula> (1,390)
C14H10F3N5O2

>  <MolWeight> (1,390)
337.2567096

>  <Cat> (1,390)
S0195

>  <Name> (1,390)
Walrycin B

>  <Synonyms> (1,390)
N/A

>  <Target> (1,390)
anti-infection

>  <Form> (1,390)
Free Base

>  <CAS> (1,390)
878419-78-4

>  <URL> (1,390)
https://www.selleckchem.com/products/walrycin-b.html

$$$$

csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,391)
7492

>  <Formula> (1,391)
C12H9ClN2O5S

>  <MolWeight> (1,391)
328.72826

>  <Cat> (1,391)
S0267

>  <Name> (1,391)
TRi-1

>  <Synonyms> (1,391)
HUN20688, TXNRD1 inhibitor 1

>  <Target> (1,391)
Thioredoxin Reductase

>  <Form> (1,391)
Free Base

>  <CAS> (1,391)
246020-68-8

>  <URL> (1,391)
https://www.selleckchem.com/products/tri-1.html

$$$$

csChFnd80/01212114072D

 25 29  0  0  0  0  0  0  0  0999 V2000
    3.6472    6.2794    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   10.1666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    6.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986    7.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7314    4.9226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    7.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    8.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9315    2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2315    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314    6.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2315    3.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3542   10.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1315    4.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3897    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9411    0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1285    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  2  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,392)
7496

>  <Formula> (1,392)
C19H11N3OS2

>  <MolWeight> (1,392)
361.44014

>  <Cat> (1,392)
S0289

>  <Name> (1,392)
KIN1148

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
anti-infection

>  <Form> (1,392)
Free Base

>  <CAS> (1,392)
1428729-56-9

>  <URL> (1,392)
https://www.selleckchem.com/products/kin1148.html

$$$$

csChFnd80/01212114072D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6293    4.8612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391    6.3825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083   10.4490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    6.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    4.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1687    5.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    9.0538    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0500    4.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,393)
7512

>  <Formula> (1,393)
C21H19ClN4O4

>  <MolWeight> (1,393)
426.85296

>  <Cat> (1,393)
S0433

>  <Name> (1,393)
Nucleozin

>  <Synonyms> (1,393)
N/A

>  <Target> (1,393)
anti-infection

>  <Form> (1,393)
Free Base

>  <CAS> (1,393)
341001-38-5

>  <URL> (1,393)
https://www.selleckchem.com/products/nucleozin.html

$$$$

csChFnd80/01212114072D

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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,394)
7514

>  <Formula> (1,394)
C17H19F3N2O

>  <MolWeight> (1,394)
324.3407696

>  <Cat> (1,394)
S0464

>  <Name> (1,394)
AU1235

>  <Synonyms> (1,394)
N/A

>  <Target> (1,394)
MmpL3

>  <Form> (1,394)
Free Base

>  <CAS> (1,394)
1338780-86-1

>  <URL> (1,394)
https://www.selleckchem.com/products/au1235.html

$$$$

csChFnd80/01212114072D

 80 84  0  0  0  0  0  0  0  0999 V2000
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    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,395)
7515

>  <Formula> (1,395)
C60H90N6O14

>  <MolWeight> (1,395)
1119.3884

>  <Cat> (1,395)
S0467

>  <Name> (1,395)
Emodepside

>  <Synonyms> (1,395)
QHT06, BAY 44-4400, PF 1022-221

>  <Target> (1,395)
anti-infection. Potassium Channel

>  <Form> (1,395)
Free Base

>  <CAS> (1,395)
155030-63-0

>  <URL> (1,395)
https://www.selleckchem.com/products/qht06.html

$$$$

csChFnd80/01212114072D

  8  7  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
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  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,396)
7588

>  <Formula> (1,396)
C4H4O4

>  <MolWeight> (1,396)
116.07216

>  <Cat> (1,396)
S3086

>  <Name> (1,396)
Maleic acid

>  <Synonyms> (1,396)
N/A

>  <Target> (1,396)
Decarboxylase

>  <Form> (1,396)
Free Base

>  <CAS> (1,396)
110-16-7

>  <URL> (1,396)
https://www.selleckchem.com/products/maleic-acid.html

$$$$

csChFnd80/01212114072D

  9  8  0  0  0  0  0  0  0  0999 V2000
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (1,397)
7597

>  <Formula> (1,397)
C5H6O4

>  <MolWeight> (1,397)
130.09874

>  <Cat> (1,397)
S3095

>  <Name> (1,397)
Itaconic acid

>  <Synonyms> (1,397)
N/A

>  <Target> (1,397)
others

>  <Form> (1,397)
Free Base

>  <CAS> (1,397)
97-65-4

>  <URL> (1,397)
https://www.selleckchem.com/products/itaconic-acid.html

$$$$

csChFnd80/01212114072D

  9  7  0  0  0  0  0  0  0  0999 V2000
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    6.0624    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,398)
7618

>  <Formula> (1,398)
C6H7KO2

>  <MolWeight> (1,398)
150.21688

>  <Cat> (1,398)
S3142

>  <Name> (1,398)
Potassium sorbate

>  <Synonyms> (1,398)
Sorbic acid potassium

>  <Target> (1,398)
others

>  <Form> (1,398)
Potassium

>  <CAS> (1,398)
24634-61-5

>  <URL> (1,398)
https://www.selleckchem.com/products/potassium-sorbate.html

$$$$

csChFnd80/01212114072D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    2.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    2.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    2.8033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9958    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    4.4848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0643    3.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1266    2.2322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9360    5.7632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    3.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2794    4.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6718    4.1104    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    5.5027    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0641    3.9641    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5254    2.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892    5.5415    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.3550    4.0001    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
  9  4  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,399)
7624

>  <Formula> (1,399)
C9H11N2Na2O8P

>  <MolWeight> (1,399)
352.145541

>  <Cat> (1,399)
S3169

>  <Name> (1,399)
2'-Deoxyuridine 5'-monophosphate disod

>  <Synonyms> (1,399)
dUMP

>  <Target> (1,399)
others

>  <Form> (1,399)
Disodium salt

>  <CAS> (1,399)
42155-08-8

>  <URL> (1,399)
https://www.selleckchem.com/products/2-deoxyuridine-5-monophosphate-disodium-sal

$$$$

csChFnd80/01212114072D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,400)
7625

>  <Formula> (1,400)
C15H20O3

>  <MolWeight> (1,400)
248.3175

>  <Cat> (1,400)
S3218

>  <Name> (1,400)
Amiloxate

>  <Synonyms> (1,400)
Amiloxiate, Isoamyl Methoxycinnamate, Isopentyl 4-methoxycinnamate, Is

>  <Target> (1,400)
Anti-infection

>  <Form> (1,400)
Free Base

>  <CAS> (1,400)
71617-10-2

>  <URL> (1,400)
https://www.selleckchem.com/products/amiloxate.html

$$$$

csChFnd80/01212114072D

 11  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.2194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,401)
7667

>  <Formula> (1,401)
C5H10ClNO4

>  <MolWeight> (1,401)
183.5902

>  <Cat> (1,401)
S3348

>  <Name> (1,401)
O-Acetyl-L-serine hydrochloride

>  <Synonyms> (1,401)
OAS HCl, O-Acetylserine HCl, O-Acetyl-L-serine HCl

>  <Target> (1,401)
others

>  <Form> (1,401)
Hydrochloride

>  <CAS> (1,401)
66638-22-0

>  <URL> (1,401)
https://www.selleckchem.com/products/o-acetyl-l-serine-hydrochloride.html

$$$$

csChFnd80/01212114072D

 47 50  0  0  0  0  0  0  0  0999 V2000
   13.3502    8.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1458   10.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9004   12.6357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9004   11.2358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6879   10.5358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4755   11.2358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2251   13.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6879   13.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2015   10.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2251   10.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4755   12.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0422   11.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7105    9.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6600   14.3930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9004   14.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1903    9.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9040   11.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4533    8.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2123   11.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8808    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5770   10.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0298   14.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5652    9.0578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7250   15.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4648   16.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8347   16.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2697   17.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1404    9.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9252    8.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6396   17.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3346   18.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    9.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    8.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2907    9.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0757    8.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    9.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410    9.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    8.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    7.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    6.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2044    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 28  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  6  0  0  0
  6  9  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 14  1  1  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  1  0  0  0
 10 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  1  6  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,402)
7669

>  <Formula> (1,402)
C45H76O2

>  <MolWeight> (1,402)
649.08374

>  <Cat> (1,402)
S3350

>  <Name> (1,402)
Cholesteryl linoleate

>  <Synonyms> (1,402)
N/A

>  <Target> (1,402)
Anti-infection

>  <Form> (1,402)
Free Base

>  <CAS> (1,402)
604-33-1

>  <URL> (1,402)
https://www.selleckchem.com/products/cholesteryl-linoleate.html

$$$$

csChFnd80/01212114072D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,403)
7674

>  <Formula> (1,403)
C2H5O5P

>  <MolWeight> (1,403)
140.031861

>  <Cat> (1,403)
S3356

>  <Name> (1,403)
Phosphonoacetic acid

>  <Synonyms> (1,403)
PAA

>  <Target> (1,403)
Anti-infection. DNA/RNA Synthesis

>  <Form> (1,403)
Free Base

>  <CAS> (1,403)
4408-78-0

>  <URL> (1,403)
https://www.selleckchem.com/products/phosphonoacetic-acid.html

$$$$

csChFnd80/01212114072D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,404)
7681

>  <Formula> (1,404)
C8H8O3

>  <MolWeight> (1,404)
152.14732

>  <Cat> (1,404)
S3364

>  <Name> (1,404)
3-Hydroxyphenylacetic acid

>  <Synonyms> (1,404)
3-HPAA

>  <Target> (1,404)
Anti-infection

>  <Form> (1,404)
Free Base

>  <CAS> (1,404)
621-37-4

>  <URL> (1,404)
https://www.selleckchem.com/products/3-hydroxyphenylacetic-acid.html

$$$$

csChFnd80/01212114072D

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  2 44  1  6  0  0  0
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 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (1,405)
7688

>  <Formula> (1,405)
C24H25N8O10PS4

>  <MolWeight> (1,405)
744.736661

>  <Cat> (1,405)
S4417

>  <Name> (1,405)
Ceftaroline Fosamil

>  <Synonyms> (1,405)
CX-0903, DSP-5990, PPI-0903, TAK-599, Teflaro, Zinforo

>  <Target> (1,405)
anti-infection

>  <Form> (1,405)
Free Base

>  <CAS> (1,405)
400827-46-5

>  <URL> (1,405)
https://www.selleckchem.com/products/ceftaroline-fosamil.html

$$$$

csChFnd80/01212114072D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,406)
7690

>  <Formula> (1,406)
C20H19NO3

>  <MolWeight> (1,406)
321.36976

>  <Cat> (1,406)
S5798

>  <Name> (1,406)
Pyriproxyfen

>  <Synonyms> (1,406)
S-31183

>  <Target> (1,406)
others

>  <Form> (1,406)
Free Base

>  <CAS> (1,406)
95737-68-1

>  <URL> (1,406)
https://www.selleckchem.com/products/pyriproxyfen.html

$$$$

csChFnd80/01212114072D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,407)
7719

>  <Formula> (1,407)
C15H17F3N2O

>  <MolWeight> (1,407)
298.3034896

>  <Cat> (1,407)
S8950

>  <Name> (1,407)
MYF-01-37

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
YAP

>  <Form> (1,407)
Free Base

>  <CAS> (1,407)
unknown

>  <URL> (1,407)
https://www.selleckchem.com/products/myf-01-37.html

$$$$

csChFnd80/01212114072D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,408)
7723

>  <Formula> (1,408)
C14H12N4OS

>  <MolWeight> (1,408)
284.33628

>  <Cat> (1,408)
S9617

>  <Name> (1,408)
G6PDi-1

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
Dehydrogenase. NADPH-oxidase

>  <Form> (1,408)
Free Base

>  <CAS> (1,408)
unknown

>  <URL> (1,408)
https://www.selleckchem.com/products/g6pdi-1.html

$$$$

csChFnd80/01212114072D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,409)
7724

>  <Formula> (1,409)
C22H23ClN2O2

>  <MolWeight> (1,409)
382.88322

>  <Cat> (1,409)
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>  <Name> (1,409)
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>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
GLUT

>  <Form> (1,409)
Free Base

>  <CAS> (1,409)
unknown

>  <URL> (1,409)
https://www.selleckchem.com/products/drb18.html

$$$$

csChFnd80/01212114072D

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M  END
>  <Mol_ID> (1,410)
7725

>  <Formula> (1,410)
C32H33ClN8O2

>  <MolWeight> (1,410)
597.10982

>  <Cat> (1,410)
S9643

>  <Name> (1,410)
DGY-06-116

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
Src

>  <Form> (1,410)
Free Base

>  <CAS> (1,410)
unknown

>  <URL> (1,410)
https://www.selleckchem.com/products/dgy-06-116.html

$$$$

csChFnd80/01212114072D

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unknown

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anti-infection

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3039-71-2

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unknown

>  <URL> (1,413)
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$$$$

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PP2A. phosphatase

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>  <CAS> (1,414)
no

>  <URL> (1,414)
https://www.selleckchem.com/products/ihap1.html

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IRAK

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>  <CAS> (1,415)
unknown

>  <URL> (1,415)
https://www.selleckchem.com/products/hs-243.html

$$$$
