untitled.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (1)
2

>  <Formula> (1)
C21H18FN5O

>  <MolWeight> (1)
375.3989232

>  <Cat> (1)
S1003

>  <Name> (1)
Linifanib (ABT-869)

>  <Synonyms> (1)
AL39324,RG3635

>  <Target> (1)
Apoptosis related,Autophagy,CSF-1R,FLT3,PDGFR,VEGFR

>  <Form> (1)
free base

>  <CAS> (1)
796967-16-3

>  <URL> (1)
http://selleckchem.com/products/ABT-869.html

$$$$
untitled.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (2)
5

>  <Formula> (2)
C27H32ClN5O5

>  <MolWeight> (2)
542.02648

>  <Cat> (2)
S1006

>  <Name> (2)
Saracatinib (AZD0530)

>  <Synonyms> (2)
N/A

>  <Target> (2)
Autophagy,EGFR,Src

>  <Form> (2)
free base

>  <CAS> (2)
379231-04-6

>  <URL> (2)
http://selleckchem.com/products/AZD0530.html

$$$$
untitled.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (3)
8

>  <Formula> (3)
C19H25BN4O4

>  <MolWeight> (3)
384.2372

>  <Cat> (3)
S1013

>  <Name> (3)
Bortezomib (PS-341)

>  <Synonyms> (3)
Velcade, LDP-341, MLM341, NSC 681239,PS-341

>  <Target> (3)
Autophagy,Cathepsin B,Cysteine Protease,ERK,NF-¦ÊB,Proteasome

>  <Form> (3)
Free Base

>  <CAS> (3)
179324-69-7

>  <URL> (3)
http://selleckchem.com/products/Bortezomib.html

$$$$
untitled.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (4)
19

>  <Formula> (4)
C21H23N3O2

>  <MolWeight> (4)
349.42622

>  <Cat> (4)
S1030

>  <Name> (4)
Panobinostat (LBH589)

>  <Synonyms> (4)
NVP-LBH589

>  <Target> (4)
Apoptosis related,Autophagy,HDAC,HIV Protease

>  <Form> (4)
Free Base

>  <CAS> (4)
404950-80-7

>  <URL> (4)
http://selleckchem.com/products/LBH-589.html

$$$$
Dimesna.cdx
csChFnd80/01112413112D

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  1  2  1  0  0  0  0
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  1 14  2  0  0  0  0
M  END
>  <Mol_ID> (5)
24

>  <Formula> (5)
C4H8Na2O6S4

>  <MolWeight> (5)
326.34226

>  <Cat> (5)
S1201

>  <Name> (5)
Dimesna

>  <Synonyms> (5)
BNP-7787

>  <Target> (5)
Others

>  <Form> (5)
Disodium salt

>  <CAS> (5)
16208-51-8

>  <URL> (5)
http://selleckchem.com/products/Dimesna.html

$$$$
RAPAMYCIN.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (6)
27

>  <Formula> (6)
C51H79NO13

>  <MolWeight> (6)
914.17186

>  <Cat> (6)
S1039

>  <Name> (6)
Rapamycin (AY-22989)

>  <Synonyms> (6)
Rapamune, Sirolimus, NSC-2260804,AY-22989

>  <Target> (6)
Antineoplastic and Immunosuppressive Antibiotics,Autophagy,mTOR

>  <Form> (6)
free base

>  <CAS> (6)
53123-88-9

>  <URL> (6)
http://selleckchem.com/products/Rapamycin.html

$$$$

csChFnd80/01112413112D

 43 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (7)
28

>  <Formula> (7)
C28H24ClF3N4O6S

>  <MolWeight> (7)
637.0265696

>  <Cat> (7)
S1040

>  <Name> (7)
Sorafenib (BAY 43-9006) tosylate

>  <Synonyms> (7)
BAY 43-9006 tosylate,NSC-724772 tosylate

>  <Target> (7)
Apoptosis related,Autophagy,c-Kit,Ferroptosis,FGFR,FLT3,PDGFR,Raf,VEGFR

>  <Form> (7)
Tosylate

>  <CAS> (7)
475207-59-1

>  <URL> (7)
http://selleckchem.com/products/Sorafenib-Tosylate.html

$$$$
BSI-201.cdx
csChFnd80/01112413112D

 13 13  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (8)
53

>  <Formula> (8)
C7H5IN2O3

>  <MolWeight> (8)
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S1087

>  <Name> (8)
Iniparib (BSI-201)

>  <Synonyms> (8)
NSC-746045, IND-71677

>  <Target> (8)
PARP

>  <Form> (8)
free base

>  <CAS> (8)
160003-66-7

>  <URL> (8)
http://selleckchem.com/products/BSI-201.html

$$$$
LAQ824.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (9)
59

>  <Formula> (9)
C22H25N3O3

>  <MolWeight> (9)
379.4522

>  <Cat> (9)
S1095

>  <Name> (9)
Dacinostat (LAQ824)

>  <Synonyms> (9)
NVP-LAQ824

>  <Target> (9)
HDAC,p21

>  <Form> (9)
free base

>  <CAS> (9)
404951-53-7

>  <URL> (9)
http://selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$
Everolimus.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (10)
74

>  <Formula> (10)
C53H83NO14

>  <MolWeight> (10)
958.22442

>  <Cat> (10)
S1120

>  <Name> (10)
Everolimus (RAD001)

>  <Synonyms> (10)
RAD001,SDZ-RAD, Afinitor

>  <Target> (10)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (10)
free base

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

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

$$$$
untitled.cdx
csChFnd80/01112413112D

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 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 27 33  1  1  0  0  0
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 36 37  2  0  0  0  0
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 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
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 17 18  1  0  0  0  0
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M  END
>  <Mol_ID> (11)
83

>  <Formula> (11)
C31H43N3O8

>  <MolWeight> (11)
585.68842

>  <Cat> (11)
S1141

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

>  <Synonyms> (11)
CP127374, NSC-330507, KOS 953

>  <Target> (11)
Apoptosis related,Autophagy,HSP (HSP90),Mitophagy

>  <Form> (11)
free base

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

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

$$$$
17-DMAG.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (12)
85

>  <Formula> (12)
C32H49ClN4O8

>  <MolWeight> (12)
653.20646

>  <Cat> (12)
S1142

>  <Name> (12)
Alvespimycin (17-DMAG) HCl

>  <Synonyms> (12)
NSC 707545,BMS 826476 HCl,KOS 1022

>  <Target> (12)
HSP (HSP90)

>  <Form> (12)
Hydrochloride

>  <CAS> (12)
467214-21-7

>  <URL> (12)
http://selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/01112413112D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (13)
86

>  <Formula> (13)
C17H14N2O3

>  <MolWeight> (13)
294.30466

>  <Cat> (13)
S1143

>  <Name> (13)
AG-490 (Tyrphostin B42)

>  <Synonyms> (13)
Zinc02557947

>  <Target> (13)
EGFR,JAK

>  <Form> (13)
free base

>  <CAS> (13)
133550-30-8

>  <URL> (13)
http://selleckchem.com/products/AG-490.html

$$$$
WZ3146.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (14)
99

>  <Formula> (14)
C24H25ClN6O2

>  <MolWeight> (14)
464.9473

>  <Cat> (14)
S1170

>  <Name> (14)
WZ3146

>  <Synonyms> (14)
N/A

>  <Target> (14)
EGFR

>  <Form> (14)
free base

>  <CAS> (14)
1214265-56-1

>  <URL> (14)
http://selleckchem.com/products/WZ3146.html

$$$$

csChFnd80/01112413112D

 35 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (15)
102

>  <Formula> (15)
C25H27ClN6O3

>  <MolWeight> (15)
494.97328

>  <Cat> (15)
S1173

>  <Name> (15)
WZ4002

>  <Synonyms> (15)
N/A

>  <Target> (15)
EGFR

>  <Form> (15)
free base

>  <CAS> (15)
1213269-23-8

>  <URL> (15)
http://selleckchem.com/products/WZ4002.html

$$$$
BAY 73-4506.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (16)
106

>  <Formula> (16)
C21H15ClF4N4O3

>  <MolWeight> (16)
482.8154128

>  <Cat> (16)
S1178

>  <Name> (16)
Regorafenib (BAY 73-4506)

>  <Synonyms> (16)
Fluoro-Sorafenib, Resihance, Stivarga,BAY 73-4506

>  <Target> (16)
Autophagy,c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (16)
free base

>  <CAS> (16)
755037-03-7

>  <URL> (16)
http://selleckchem.com/products/BAY-73-4506.html

$$$$
wz8040.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (17)
107

>  <Formula> (17)
C24H25ClN6OS

>  <MolWeight> (17)
481.0129

>  <Cat> (17)
S1179

>  <Name> (17)
WZ8040

>  <Synonyms> (17)
N/A

>  <Target> (17)
EGFR

>  <Form> (17)
free base

>  <CAS> (17)
1214265-57-2

>  <URL> (17)
http://selleckchem.com/products/WZ8040.html

$$$$
BIBR1532.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (18)
112

>  <Formula> (18)
C21H17NO3

>  <MolWeight> (18)
331.36458

>  <Cat> (18)
S1186

>  <Name> (18)
BIBR 1532

>  <Synonyms> (18)
N/A

>  <Target> (18)
Apoptosis related,Telomerase

>  <Form> (18)
free base

>  <CAS> (18)
321674-73-1

>  <URL> (18)
http://selleckchem.com/products/BIBR1532.html

$$$$
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csChFnd80/01112413112D

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    1.2124    2.7976    0.0000 N   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
    0.0000    2.0976    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
  6 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
 14 18  1  0  0  0  0
 18 19  3  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (19)
118

>  <Formula> (19)
C24H26N4O4

>  <MolWeight> (19)
434.48764

>  <Cat> (19)
S1194

>  <Name> (19)
CUDC-101

>  <Synonyms> (19)
N/A

>  <Target> (19)
EGFR,HDAC,HER2

>  <Form> (19)
free base

>  <CAS> (19)
1012054-59-9

>  <URL> (19)
http://selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/01112413112D

 25 28  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    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
    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
    4.8497    1.4000    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    3.5000    0.0000 C   0  0  1  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
    8.6061    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  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
    6.0622    6.3000    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    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  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
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    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
    4.8497    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    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
  1  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
  1 20  2  0  0  0  0
 12 21  2  0  0  0  0
  6 22  2  0  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (20)
119

>  <Formula> (20)
C20H24O2

>  <MolWeight> (20)
296.40336

>  <Cat> (20)
S1196

>  <Name> (20)
Exemestane (FCE 24304)

>  <Synonyms> (20)
Aromasin,FCE24304, PNU155971,EXE

>  <Target> (20)
Aromatase

>  <Form> (20)
free base

>  <CAS> (20)
107868-30-4

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

$$$$
Cladribine.cdx
csChFnd80/01112413112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0565    2.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    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  4  1  0  0  0  0
  2 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
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (21)
120

>  <Formula> (21)
C10H12ClN5O3

>  <MolWeight> (21)
285.68698

>  <Cat> (21)
S1199

>  <Name> (21)
Cladribine (RWJ 26251)

>  <Synonyms> (21)
Leustatin,2-CdA,2-Chloro-2¡ä-deoxyadenosine,CldAdo,Jk 6251,NSC 105014,RWJ 26251

>  <Target> (21)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (21)
free base

>  <CAS> (21)
4291-63-8

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

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/01112413112D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    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
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  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
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (22)
121

>  <Formula> (22)
C8H12N4O4

>  <MolWeight> (22)
228.20528

>  <Cat> (22)
S1200

>  <Name> (22)
Decitabine (NSC 127716)

>  <Synonyms> (22)
Deoxycytidine, Dacogen, 5-aza-2'-deoxycytidine, 5-AZA-dC, 5-aza-CdR,NSC 127716

>  <Target> (22)
Apoptosis related,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (22)
free base

>  <CAS> (22)
2353-33-5

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

$$$$
Dutasteride.cdx
csChFnd80/01112413112D

 41 45  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  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  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  0  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  2  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
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   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
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    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
  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
  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
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (23)
122

>  <Formula> (23)
C27H30F6N2O2

>  <MolWeight> (23)
528.5297192

>  <Cat> (23)
S1202

>  <Name> (23)
Dutasteride

>  <Synonyms> (23)
GI198745, GG-745

>  <Target> (23)
5-alpha Reductase

>  <Form> (23)
free base

>  <CAS> (23)
164656-23-9

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

$$$$
AV-951.cdx
csChFnd80/01112413112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 18 14  2  0  0  0  0
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  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
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M  END
>  <Mol_ID> (24)
123

>  <Formula> (24)
C22H19ClN4O5

>  <MolWeight> (24)
454.86306

>  <Cat> (24)
S1207

>  <Name> (24)
Tivozanib (AV-951)

>  <Synonyms> (24)
KRN-951

>  <Target> (24)
c-Kit,PDGFR,VEGFR

>  <Form> (24)
free base

>  <CAS> (24)
475108-18-0

>  <URL> (24)
http://selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/01112413112D

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 18  9  1  0  0  0  0
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M  END
>  <Mol_ID> (25)
124

>  <Formula> (25)
C27H30ClNO11

>  <MolWeight> (25)
579.9802

>  <Cat> (25)
S1208

>  <Name> (25)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (25)
NSC 123127, DOX, Doxorubicin hydrochloride, Hydroxydaunorubicin HCl,Adriamycin HCl

>  <Target> (25)
ADC Cytotoxin,AMPK,Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,HIV,Mitophagy,Topoisomerase

>  <Form> (25)
Hydrochloride

>  <CAS> (25)
25316-40-9

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

$$$$
Clofarabine.cdx
csChFnd80/01112413112D

 20 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
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    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
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (26)
129

>  <Formula> (26)
C10H11ClFN5O3

>  <MolWeight> (26)
303.6774432

>  <Cat> (26)
S1218

>  <Name> (26)
Clofarabine

>  <Synonyms> (26)
Clolar

>  <Target> (26)
Apoptosis related,Autophagy,DNA/RNA Synthesis,RNR

>  <Form> (26)
free base

>  <CAS> (26)
123318-82-1

>  <URL> (26)
http://selleckchem.com/products/Clofarabine.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/01112413112D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (27)
132

>  <Formula> (27)
C27H30ClNO11

>  <MolWeight> (27)
579.9802

>  <Cat> (27)
S1223

>  <Name> (27)
Epirubicin (IMI 28) HCl

>  <Synonyms> (27)
Ellence, Pharmorubicin, Epirubicin Ebewe,IMI 28, NSC?256942, 4'-epidoxorubicin,Epirubicin hydrochloride

>  <Target> (27)
Apoptosis related,Topoisomerase

>  <Form> (27)
Hydrochloride

>  <CAS> (27)
56390-09-1

>  <URL> (27)
http://selleckchem.com/products/Ellence.html

$$$$
Posaconazole.cdx
csChFnd80/01112413112D

 51 57  0  0  0  0  0  0  0  0999 V2000
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  1 40  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> (28)
148

>  <Formula> (28)
C37H42F2N8O4

>  <MolWeight> (28)
700.7773864

>  <Cat> (28)
S1257

>  <Name> (28)
Posaconazole (SCH 56592)

>  <Synonyms> (28)
SCH 56592,POS,Noxafil

>  <Target> (28)
P450 (e.g. CYP17)

>  <Form> (28)
free base

>  <CAS> (28)
171228-49-2

>  <URL> (28)
http://selleckchem.com/products/Posaconazole.html

$$$$
prasugrel.cdx
csChFnd80/01112413112D

 26 29  0  0  0  0  0  0  0  0999 V2000
   10.0530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0530    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0530    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4530    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9530    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4530    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9531    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
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M  END
>  <Mol_ID> (29)
149

>  <Formula> (29)
C20H20FNO3S

>  <MolWeight> (29)
373.4411032

>  <Cat> (29)
S1258

>  <Name> (29)
Prasugrel

>  <Synonyms> (29)
Effient, Efient, Prasita,CS-747, LY640315,PCR 4099

>  <Target> (29)
P2 Receptor

>  <Form> (29)
Free Base

>  <CAS> (29)
150322-43-3

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

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/01112413112D

 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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   15.7238    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7696    0.0000    0.0000 Cl  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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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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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
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 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (30)
179

>  <Formula> (30)
C18H28ClNO2

>  <MolWeight> (30)
325.87342

>  <Cat> (30)
S2041

>  <Name> (30)
Dyclonine HCl

>  <Synonyms> (30)
Dyclocaine HCl

>  <Target> (30)
Sodium Channel

>  <Form> (30)
Hydrochloride

>  <CAS> (30)
536-43-6

>  <URL> (30)
http://selleckchem.com/products/dyclonine-hydrochloride.html

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/01112413112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3914    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  1  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (31)
180

>  <Formula> (31)
C10H14N2O4

>  <MolWeight> (31)
226.22916

>  <Cat> (31)
S1891

>  <Name> (31)
Carbidopa

>  <Synonyms> (31)
N/A

>  <Target> (31)
Decarboxylase

>  <Form> (31)
free base

>  <CAS> (31)
28860-95-9

>  <URL> (31)
http://selleckchem.com/products/Carbidopa.html

$$$$
Epothilone A.cdx
csChFnd80/01112413112D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1000    0.0000 C   0  0  2  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
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    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  2  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  1  0  0  0  0  0  0  0  0  0
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    3.6373    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> (32)
202

>  <Formula> (32)
C26H39NO6S

>  <MolWeight> (32)
493.65596

>  <Cat> (32)
S1297

>  <Name> (32)
Epothilone A

>  <Synonyms> (32)
N/A

>  <Target> (32)
Microtubule Associated

>  <Form> (32)
free base

>  <CAS> (32)
152044-53-6

>  <URL> (32)
http://selleckchem.com/products/Epothilone-A.html

$$$$
Floxuridine.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (33)
203

>  <Formula> (33)
C9H11FN2O5

>  <MolWeight> (33)
246.1924432

>  <Cat> (33)
S1299

>  <Name> (33)
Floxuridine (NSC 27640)

>  <Synonyms> (33)
Deoxyfluorouridine, FUDR,NSC 27640

>  <Target> (33)
Apoptosis related,CMV,DNA/RNA Synthesis

>  <Form> (33)
free base

>  <CAS> (33)
50-91-9

>  <URL> (33)
http://selleckchem.com/products/Floxuridine.html

$$$$
Ftorafur.cdx
csChFnd80/01112413112D

 14 15  0  0  0  0  0  0  0  0999 V2000
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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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M  END
>  <Mol_ID> (34)
204

>  <Formula> (34)
C8H9FN2O3

>  <MolWeight> (34)
200.1670632

>  <Cat> (34)
S1300

>  <Name> (34)
Tegafur (FT-207)

>  <Synonyms> (34)
NSC 148958,Fluorafur,FT-207

>  <Target> (34)
DNA/RNA Synthesis

>  <Form> (34)
free base

>  <CAS> (34)
17902-23-7

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

$$$$
1.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (35)
205

>  <Formula> (35)
C18H16F2N4O2S

>  <MolWeight> (35)
390.4070464

>  <Cat> (35)
S2156

>  <Name> (35)
LY2886721

>  <Synonyms> (35)
N/A

>  <Target> (35)
BACE

>  <Form> (35)
free base

>  <CAS> (35)
1262036-50-9

>  <URL> (35)
http://selleckchem.com/products/LY-2886721.html

$$$$
Costunolide.cdx
csChFnd80/01112413112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (36)
212

>  <Formula> (36)
C15H20O2

>  <MolWeight> (36)
232.3181

>  <Cat> (36)
S1319

>  <Name> (36)
Costunolide

>  <Synonyms> (36)
NSC 106404

>  <Target> (36)
Telomerase

>  <Form> (36)
free base

>  <CAS> (36)
553-21-9

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

$$$$
Ginkgolide B.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (37)
222

>  <Formula> (37)
C20H24O10

>  <MolWeight> (37)
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>  <Cat> (37)
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>  <Name> (37)
Ginkgolide B

>  <Synonyms> (37)
BN52021

>  <Target> (37)
PAFR

>  <Form> (37)
free base

>  <CAS> (37)
15291-77-7

>  <URL> (37)
http://selleckchem.com/products/Ginkgolide-B.html

$$$$
Lansoprazole.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (38)
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>  <Formula> (38)
C16H14F3N3O2S

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S1354

>  <Name> (38)
Lansoprazole

>  <Synonyms> (38)
A-65006, AG-1749

>  <Target> (38)
ATPase,Proton Pump

>  <Form> (38)
free base

>  <CAS> (38)
103577-45-3

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

$$$$
KI8751.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (39)
230

>  <Formula> (39)
C24H18F3N3O4

>  <MolWeight> (39)
469.4126296

>  <Cat> (39)
S1363

>  <Name> (39)
Ki8751

>  <Synonyms> (39)
N/A

>  <Target> (39)
c-Kit,PDGFR,VEGFR

>  <Form> (39)
free base

>  <CAS> (39)
228559-41-9

>  <URL> (39)
http://selleckchem.com/products/Ki8751.html

$$$$
EpothiloneB.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (40)
231

>  <Formula> (40)
C27H41NO6S

>  <MolWeight> (40)
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>  <Cat> (40)
S1364

>  <Name> (40)
Patupilone (Epothilone B)

>  <Synonyms> (40)
EPO906

>  <Target> (40)
Microtubule Associated

>  <Form> (40)
free base

>  <CAS> (40)
152044-54-7

>  <URL> (40)
http://selleckchem.com/products/Epothilone-B.html

$$$$
Gestodene.cdx
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M  END
>  <Mol_ID> (41)
236

>  <Formula> (41)
C21H26O2

>  <MolWeight> (41)
310.42994

>  <Cat> (41)
S1376

>  <Name> (41)
Gestodene

>  <Synonyms> (41)
SH B 331,WL 70

>  <Target> (41)
Estrogen/progestogen Receptor

>  <Form> (41)
free base

>  <CAS> (41)
60282-87-3

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

$$$$
Drospirenone.cdx
csChFnd80/01112413112D

 34 40  0  0  0  0  0  0  0  0999 V2000
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  8 28  1  6  0  0  0
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 13 33  1  1  0  0  0
  5 34  1  1  0  0  0
M  END
>  <Mol_ID> (42)
237

>  <Formula> (42)
C24H30O3

>  <MolWeight> (42)
366.4932

>  <Cat> (42)
S1377

>  <Name> (42)
Drospirenone

>  <Synonyms> (42)
ZK 3059

>  <Target> (42)
Estrogen/progestogen Receptor

>  <Form> (42)
free base

>  <CAS> (42)
67392-87-4

>  <URL> (42)
http://selleckchem.com/products/Drospirenone.html

$$$$
Omeprazole.cdx
csChFnd80/01112413112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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   10.4836    2.4207    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
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  4  7  1  0  0  0  0
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M  END
>  <Mol_ID> (43)
244

>  <Formula> (43)
C17H19N3O3S

>  <MolWeight> (43)
345.41606

>  <Cat> (43)
S1389

>  <Name> (43)
Omeprazole

>  <Synonyms> (43)
N/A

>  <Target> (43)
ATPase,Autophagy,Proton Pump

>  <Form> (43)
free base

>  <CAS> (43)
73590-58-6

>  <URL> (43)
http://selleckchem.com/products/Omeprazole.html

$$$$
Pelitinib.cdx
csChFnd80/01112413112D

 33 35  0  0  0  0  0  0  0  0999 V2000
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   10.8825    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (44)
246

>  <Formula> (44)
C24H23ClFN5O2

>  <MolWeight> (44)
467.9231232

>  <Cat> (44)
S1392

>  <Name> (44)
Pelitinib (EKB-569)

>  <Synonyms> (44)
N/A

>  <Target> (44)
EGFR,MEK,Src

>  <Form> (44)
free base

>  <CAS> (44)
257933-82-7

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

$$$$
Trilostane.cdx
csChFnd80/01112413112D

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 11 27  1  6  0  0  0
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M  END
>  <Mol_ID> (45)
254

>  <Formula> (45)
C20H27NO3

>  <MolWeight> (45)
329.43328

>  <Cat> (45)
S1404

>  <Name> (45)
Trilostane

>  <Synonyms> (45)
WIN 24540

>  <Target> (45)
Dehydrogenase

>  <Form> (45)
free base

>  <CAS> (45)
13647-35-3

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

$$$$
Alfuzosin HCl.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (46)
258

>  <Formula> (46)
C19H28ClN5O4

>  <MolWeight> (46)
425.90972

>  <Cat> (46)
S1409

>  <Name> (46)
Alfuzosin HCl

>  <Synonyms> (46)
SL 77499 HCl

>  <Target> (46)
Adrenergic Receptor

>  <Form> (46)
Hydrochloride

>  <CAS> (46)
81403-68-1

>  <URL> (46)
http://selleckchem.com/products/Alfuzosin-hydrochloride.html

$$$$
A 922500.cdx
csChFnd80/01112413112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (47)
265

>  <Formula> (47)
C26H24N2O4

>  <MolWeight> (47)
428.47976

>  <Cat> (47)
S2674

>  <Name> (47)
A922500

>  <Synonyms> (47)
DGAT-1 Inhibitor 4a

>  <Target> (47)
Acyltransferase,Transferase

>  <Form> (47)
free base

>  <CAS> (47)
959122-11-3

>  <URL> (47)
http://selleckchem.com/products/a-922500.html

$$$$
Tranilast.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (48)
269

>  <Formula> (48)
C18H17NO5

>  <MolWeight> (48)
327.33128

>  <Cat> (48)
S1439

>  <Name> (48)
Tranilast (SB 252218)

>  <Synonyms> (48)
SB 252218, MK-341, Rizaben, MK 341, Tranpro

>  <Target> (48)
Immunology & Inflammation related

>  <Form> (48)
free base

>  <CAS> (48)
53902-12-8

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

$$$$
MC-1568.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (49)
298

>  <Formula> (49)
C17H15FN2O3

>  <MolWeight> (49)
314.3110032

>  <Cat> (49)
S1484

>  <Name> (49)
MC1568

>  <Synonyms> (49)
N/A

>  <Target> (49)
HDAC

>  <Form> (49)
free base

>  <CAS> (49)
852475-26-4

>  <URL> (49)
http://selleckchem.com/products/MC1568.html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (50)
309

>  <Formula> (50)
C13H17N5O8S2

>  <MolWeight> (50)
435.43278

>  <Cat> (50)
S1505

>  <Name> (50)
Aztreonam

>  <Synonyms> (50)
SQ 26776

>  <Target> (50)
Antibiotics,Bacterial

>  <Form> (50)
free base

>  <CAS> (50)
78110-38-0

>  <URL> (50)
http://selleckchem.com/products/Aztreonam(Azactam).html

$$$$
SB 939.cdx
csChFnd80/01112413112D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   10.6574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    7.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1649    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
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  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (51)
312

>  <Formula> (51)
C20H30N4O2

>  <MolWeight> (51)
358.4778

>  <Cat> (51)
S1515

>  <Name> (51)
Pracinostat (SB939)

>  <Synonyms> (51)
N/A

>  <Target> (51)
Apoptosis related,HDAC

>  <Form> (51)
free base

>  <CAS> (51)
929016-96-6

>  <URL> (51)
http://selleckchem.com/products/SB939.html

$$$$
AC220.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (52)
317

>  <Formula> (52)
C29H32N6O4S

>  <MolWeight> (52)
560.66718

>  <Cat> (52)
S1526

>  <Name> (52)
Quizartinib (AC220)

>  <Synonyms> (52)
N/A

>  <Target> (52)
Apoptosis related,FLT3,Target Protein Ligand

>  <Form> (52)
free base

>  <CAS> (52)
950769-58-1

>  <URL> (52)
http://selleckchem.com/products/AC-220.html

$$$$
2-Thiouracil.cdx
csChFnd80/01112413112D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    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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  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (53)
325

>  <Formula> (53)
C4H4N2OS

>  <MolWeight> (53)
128.15236

>  <Cat> (53)
S3100

>  <Name> (53)
2-Thiouracil

>  <Synonyms> (53)
Deracil,Thiouracil

>  <Target> (53)
Hydroxylase

>  <Form> (53)
free base

>  <CAS> (53)
141-90-2

>  <URL> (53)
http://selleckchem.com/products/2-thiouracil.html

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/01112413112D

 67 69  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (54)
332

>  <Formula> (54)
C47H73NO17

>  <MolWeight> (54)
924.07902

>  <Cat> (54)
S1636

>  <Name> (54)
Amphotericin B

>  <Synonyms> (54)
NSC 527017

>  <Target> (54)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (54)
free base

>  <CAS> (54)
1397-89-3

>  <URL> (54)
http://selleckchem.com/products/Amphotericin-B(Abelcet).html

$$$$
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csChFnd80/01112413112D

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M  END
>  <Mol_ID> (55)
334

>  <Formula> (55)
C38H69NO13

>  <MolWeight> (55)
747.95336

>  <Cat> (55)
S2555

>  <Name> (55)
Clarithromycin

>  <Synonyms> (55)
A-56268

>  <Target> (55)
P450 (e.g. CYP17)

>  <Form> (55)
free base

>  <CAS> (55)
81103-11-9

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

$$$$
Ampicillin sodium.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (56)
338

>  <Formula> (56)
C16H18N3NaO4S

>  <MolWeight> (56)
371.38659

>  <Cat> (56)
S3170

>  <Name> (56)
Ampicillin sodium

>  <Synonyms> (56)
D-(-)-¦Á-Aminobenzylpenicillin sodium salt

>  <Target> (56)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (56)
Sodium

>  <CAS> (56)
69-52-3

>  <URL> (56)
http://selleckchem.com/products/ampicillin-sodium.html

$$$$
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csChFnd80/01112413112D

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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (57)
339

>  <Formula> (57)
C20H21ClN4O4

>  <MolWeight> (57)
416.85814

>  <Cat> (57)
S1557

>  <Name> (57)
KRN 633

>  <Synonyms> (57)
N/A

>  <Target> (57)
VEGFR

>  <Form> (57)
free base

>  <CAS> (57)
286370-15-8

>  <URL> (57)
http://selleckchem.com/products/KRN-633.html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/01112413112D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3036    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7285    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5160    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    8.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    7.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2075   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   10.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    6.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    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
  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
  5 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
  2 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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 18 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 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 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 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 14 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 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (58)
349

>  <Formula> (58)
C31H37N5O3

>  <MolWeight> (58)
527.65718

>  <Cat> (58)
S1574

>  <Name> (58)
Doramapimod (BIRB 796)

>  <Synonyms> (58)
N/A

>  <Target> (58)
JNK,p38 MAPK,Raf,Src

>  <Form> (58)
free base

>  <CAS> (58)
285983-48-4

>  <URL> (58)
http://selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/01112413112D

 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
   12.2610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    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  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
  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
  9 13  2  0  0  0  0
  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
 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
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 24 25  2  0  0  0  0
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 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> (59)
358

>  <Formula> (59)
C14H13N5O5S2

>  <MolWeight> (59)
395.41352

>  <Cat> (59)
S1605

>  <Name> (59)
Cefdinir

>  <Synonyms> (59)
FK 482, PD 134393, CI-983

>  <Target> (59)
Antibiotics,Bacterial

>  <Form> (59)
free base

>  <CAS> (59)
91832-40-5

>  <URL> (59)
http://selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
Artemether.cdx
csChFnd80/01112413112D

 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> (60)
366

>  <Formula> (60)
C16H26O5

>  <MolWeight> (60)
298.37464

>  <Cat> (60)
S2264

>  <Name> (60)
Artemether

>  <Synonyms> (60)
SM-224, CGP 56696

>  <Target> (60)
ADC Cytotoxin,Anti-infection

>  <Form> (60)
free base

>  <CAS> (60)
71963-77-4

>  <URL> (60)
http://selleckchem.com/products/Artemether(SM-224).html

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/01112413112D

 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> (61)
370

>  <Formula> (61)
C5H9NO3S

>  <MolWeight> (61)
163.19486

>  <Cat> (61)
S1623

>  <Name> (61)
Acetylcysteine (N-acetylcysteine)

>  <Synonyms> (61)
N-acetylcysteine

>  <Target> (61)
Antiviral,Apoptosis related,Ferroptosis,NF-¦ÊB,ROS,TNF-alpha

>  <Form> (61)
free base

>  <CAS> (61)
616-91-1

>  <URL> (61)
http://selleckchem.com/products/acetylcysteine.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/01112413112D

 25 28  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 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  0  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
    6.0580    3.4951    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
    8.6019    6.0326    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
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    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  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  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 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
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (62)
371

>  <Formula> (62)
C20H24O2

>  <MolWeight> (62)
296.40336

>  <Cat> (62)
S1625

>  <Name> (62)
Ethinyl Estradiol

>  <Synonyms> (62)
N/A

>  <Target> (62)
Estrogen/progestogen Receptor

>  <Form> (62)
free base

>  <CAS> (62)
57-63-6

>  <URL> (62)
http://selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
ALLI (orlistat).cdx
csChFnd80/01112413112D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    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
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  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
  6 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
 13 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (63)
375

>  <Formula> (63)
C29H53NO5

>  <MolWeight> (63)
495.73482

>  <Cat> (63)
S1629

>  <Name> (63)
Orlistat (Ro 18-0647)

>  <Synonyms> (63)
Tetrahydrolipstatin,Ro 18-0647

>  <Target> (63)
Apoptosis related,Fatty Acid Synthase,Lipase

>  <Form> (63)
free base

>  <CAS> (63)
96829-58-2

>  <URL> (63)
http://selleckchem.com/products/Orlistat(Alli).html

$$$$
Artemisinin.cdx
csChFnd80/01112413112D

 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> (64)
386

>  <Formula> (64)
C15H22O5

>  <MolWeight> (64)
282.33218

>  <Cat> (64)
S1282

>  <Name> (64)
Artemisinin

>  <Synonyms> (64)
Qinghaosu,Artemisinine,Coartem,NSC 369397

>  <Target> (64)
ADC Cytotoxin,Anti-infection

>  <Form> (64)
free base

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

>  <URL> (64)
http://selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/01112413112D

 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> (65)
387

>  <Formula> (65)
C19H28O8

>  <MolWeight> (65)
384.42082

>  <Cat> (65)
S2265

>  <Name> (65)
Artesunate (WR-256283)

>  <Synonyms> (65)
WR-256283

>  <Target> (65)
ADC Cytotoxin,STAT

>  <Form> (65)
free base

>  <CAS> (65)
88495-63-0

>  <URL> (65)
http://selleckchem.com/products/Artesunate.html

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/01112413112D

 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> (66)
390

>  <Formula> (66)
C10H14N2O5

>  <MolWeight> (66)
242.22856

>  <Cat> (66)
S1651

>  <Name> (66)
Telbivudine

>  <Synonyms> (66)
NV 02B

>  <Target> (66)
Reverse Transcriptase

>  <Form> (66)
free base

>  <CAS> (66)
3424-98-4

>  <URL> (66)
http://selleckchem.com/products/Telbivudine(Sebivo).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/01112413112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    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
  1  6  1  0  0  0  0
  2  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  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  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 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> (67)
393

>  <Formula> (67)
C19H20N2O2

>  <MolWeight> (67)
308.3743

>  <Cat> (67)
S1654

>  <Name> (67)
Phenylbutazone

>  <Synonyms> (67)
Butazolidine

>  <Target> (67)
Immunology & Inflammation related

>  <Form> (67)
free base

>  <CAS> (67)
50-33-9

>  <URL> (67)
http://selleckchem.com/products/Phenylbutazone(Butazolidin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/01112413112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  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
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  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
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 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
 14 24  1  1  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
M  END
>  <Mol_ID> (68)
394

>  <Formula> (68)
C24H21F2NO3

>  <MolWeight> (68)
409.4252464

>  <Cat> (68)
S1655

>  <Name> (68)
Ezetimibe (SCH-58235)

>  <Synonyms> (68)
SCH-58235

>  <Target> (68)
LDL

>  <Form> (68)
free base

>  <CAS> (68)
163222-33-1

>  <URL> (68)
http://selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/01112413112D

 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> (69)
405

>  <Formula> (69)
C10H20N2S4

>  <MolWeight> (69)
296.5392

>  <Cat> (69)
S1680

>  <Name> (69)
Disulfiram (NSC 190940)

>  <Synonyms> (69)
NSC 190940, Tetraethylthiuram disulfide, TETD

>  <Target> (69)
Apoptosis related,COVID-19,Dehydrogenase,Pyroptosis

>  <Form> (69)
free base

>  <CAS> (69)
97-77-8

>  <URL> (69)
http://selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/01112413112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    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
  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
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (70)
412

>  <Formula> (70)
C6H14O6S2

>  <MolWeight> (70)
246.30176

>  <Cat> (70)
S1692

>  <Name> (70)
Busulfan (NSC-750)

>  <Synonyms> (70)
NSC-750

>  <Target> (70)
Apoptosis related,DNA alkylator

>  <Form> (70)
free base

>  <CAS> (70)
55-98-1

>  <URL> (70)
http://selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/01112413112D

 18 19  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 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 N   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
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    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  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  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  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (71)
413

>  <Formula> (71)
C9H11F2N3O4

>  <MolWeight> (71)
263.1981464

>  <Cat> (71)
S1714

>  <Name> (71)
Gemcitabine (LY-188011)

>  <Synonyms> (71)
LY-188011, NSC 613327

>  <Target> (71)
Apoptosis related,Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (71)
Free Base

>  <CAS> (71)
95058-81-4

>  <URL> (71)
http://selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/01112413112D

 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
  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  8  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  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  2  0  0  0  0
  4  8  1  1  0  0  0
M  END
>  <Mol_ID> (72)
417

>  <Formula> (72)
C10H12N4O3

>  <MolWeight> (72)
236.22728

>  <Cat> (72)
S1702

>  <Name> (72)
Didanosine

>  <Synonyms> (72)
N/A

>  <Target> (72)
Reverse Transcriptase

>  <Form> (72)
free base

>  <CAS> (72)
69655-05-6

>  <URL> (72)
http://selleckchem.com/products/Didanosine(Videx).html

$$$$
DCC-2036.cdx
csChFnd80/01112413112D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (73)
423

>  <Formula> (73)
C30H28FN7O3

>  <MolWeight> (73)
553.5868232

>  <Cat> (73)
S2634

>  <Name> (73)
Rebastinib (DCC-2036)

>  <Synonyms> (73)
N/A

>  <Target> (73)
Bcr-Abl

>  <Form> (73)
free base

>  <CAS> (73)
1020172-07-9

>  <URL> (73)
http://selleckchem.com/products/dcc-2036.html

$$$$
HIVID (zalcitabine).cdx
csChFnd80/01112413112D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (74)
428

>  <Formula> (74)
C9H13N3O3

>  <MolWeight> (74)
211.21782

>  <Cat> (74)
S1719

>  <Name> (74)
Zalcitabine

>  <Synonyms> (74)
NSC 606170, Ro 24-2027/000

>  <Target> (74)
Reverse Transcriptase

>  <Form> (74)
free base

>  <CAS> (74)
7481-89-2

>  <URL> (74)
http://selleckchem.com/products/Zalcitabine.html

$$$$
Levonorgestrel.cdx
csChFnd80/01112413112D

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 17 12  1  0  0  0  0
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 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (75)
431

>  <Formula> (75)
C21H28O2

>  <MolWeight> (75)
312.44582

>  <Cat> (75)
S1727

>  <Name> (75)
Levonorgestrel

>  <Synonyms> (75)
D-Norgestrel

>  <Target> (75)
Estrogen/progestogen Receptor

>  <Form> (75)
free base

>  <CAS> (75)
797-63-7

>  <URL> (75)
http://selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
Mesna.cdx
csChFnd80/01112413112D

  8  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (76)
436

>  <Formula> (76)
C2H5NaO3S2

>  <MolWeight> (76)
164.17907

>  <Cat> (76)
S1735

>  <Name> (76)
Mesna

>  <Synonyms> (76)
N/A

>  <Target> (76)
Others

>  <Form> (76)
Sodium Salt

>  <CAS> (76)
19767-45-4

>  <URL> (76)
http://selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/01112413112D

 17 17  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
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M  END
>  <Mol_ID> (77)
437

>  <Formula> (77)
C11H15NO5

>  <MolWeight> (77)
241.2405

>  <Cat> (77)
S1736

>  <Name> (77)
Methocarbamol

>  <Synonyms> (77)
AHR 85

>  <Target> (77)
Carbonic Anhydrase

>  <Form> (77)
free base

>  <CAS> (77)
532-03-6

>  <URL> (77)
http://selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/01112413112D

 42 45  0  0  0  0  0  0  0  0999 V2000
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   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> (78)
447

>  <Formula> (78)
C25H28N6O7S3

>  <MolWeight> (78)
620.72082

>  <Cat> (78)
S1768

>  <Name> (78)
Cefditoren Pivoxil

>  <Synonyms> (78)
ME-1207

>  <Target> (78)
Antibiotics,Bacterial

>  <Form> (78)
free base

>  <CAS> (78)
117467-28-4

>  <URL> (78)
http://selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/01112413112D

 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> (79)
451

>  <Formula> (79)
C5H5N5S

>  <MolWeight> (79)
167.1917

>  <Cat> (79)
S1774

>  <Name> (79)
Thioguanine (NSC 752)

>  <Synonyms> (79)
NSC 752,6-Thioguanine, 2-Amino-6-purinethiol

>  <Target> (79)
DNA Methyltransferase

>  <Form> (79)
free base

>  <CAS> (79)
154-42-7

>  <URL> (79)
http://selleckchem.com/products/Thioguanine.html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/01112413112D

 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> (80)
454

>  <Formula> (80)
C10H11F3N2O5

>  <MolWeight> (80)
296.1999496

>  <Cat> (80)
S1778

>  <Name> (80)
Trifluridine (NSC 75520)

>  <Synonyms> (80)
NSC 529182, NSC 75520, Viroptic, Trifluorothymidine, TFT

>  <Target> (80)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (80)
free base

>  <CAS> (80)
70-00-8

>  <URL> (80)
http://selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/01112413112D

 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> (81)
455

>  <Formula> (81)
C8H12N4O5

>  <MolWeight> (81)
244.20468

>  <Cat> (81)
S1782

>  <Name> (81)
Azacitidine (5-Azacytidine)

>  <Synonyms> (81)
5-AzaC,Ladakamycin, AZA,5-Aza, CC-486,NSC 102816,5-Azacytidine

>  <Target> (81)
Autophagy,DNA Methyltransferase,Nucleoside Analog/Antimetabolite

>  <Form> (81)
free base

>  <CAS> (81)
320-67-2

>  <URL> (81)
http://selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/01112413112D

 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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    8.4871    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    5.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    6.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
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 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
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 26 37  1  6  0  0  0
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M  END
>  <Mol_ID> (82)
458

>  <Formula> (82)
C43H51N3O11

>  <MolWeight> (82)
785.87854

>  <Cat> (82)
S1790

>  <Name> (82)
Rifaximin

>  <Synonyms> (82)
N/A

>  <Target> (82)
DNA/RNA Synthesis

>  <Form> (82)
free base

>  <CAS> (82)
80621-81-4

>  <URL> (82)
http://selleckchem.com/products/Rifaximin(Xifaxan).html

$$$$
CTEP.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (83)
469

>  <Formula> (83)
C19H13ClF3N3O

>  <MolWeight> (83)
391.7742296

>  <Cat> (83)
S2861

>  <Name> (83)
CTEP (RO4956371)

>  <Synonyms> (83)
N/A

>  <Target> (83)
GluR

>  <Form> (83)
free base

>  <CAS> (83)
871362-31-1

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

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/01112413112D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (84)
478

>  <Formula> (84)
C6H7N3O

>  <MolWeight> (84)
137.13928

>  <Cat> (84)
S1937

>  <Name> (84)
Isoniazid

>  <Synonyms> (84)
N/A

>  <Target> (84)
Fatty Acid Synthase

>  <Form> (84)
free base

>  <CAS> (84)
54-85-3

>  <URL> (84)
http://selleckchem.com/products/Isoniazid(Tubizid).html

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/01112413112D

 11 11  0  0  0  0  0  0  0  0999 V2000
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    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
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (85)
491

>  <Formula> (85)
C7H10N2OS

>  <MolWeight> (85)
170.2321

>  <Cat> (85)
S1988

>  <Name> (85)
Propylthiouracil

>  <Synonyms> (85)
NSC 6498, NSC 70461

>  <Target> (85)
Peroxidases

>  <Form> (85)
free base

>  <CAS> (85)
51-52-5

>  <URL> (85)
http://selleckchem.com/products/Propylthiouracil.html

$$$$
Sclareolide.cdx
csChFnd80/01112413112D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (86)
497

>  <Formula> (86)
C16H26O2

>  <MolWeight> (86)
250.37644

>  <Cat> (86)
S2355

>  <Name> (86)
Sclareolide

>  <Synonyms> (86)
Norambreinolide

>  <Target> (86)
Others

>  <Form> (86)
free base

>  <CAS> (86)
564-20-5

>  <URL> (86)
http://selleckchem.com/products/Sclareolide(Norambreinolide).html

$$$$
GW788388(1).cdx
csChFnd80/01112413112D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (87)
547

>  <Formula> (87)
C25H23N5O2

>  <MolWeight> (87)
425.48242

>  <Cat> (87)
S2750

>  <Name> (87)
GW788388

>  <Synonyms> (87)
N/A

>  <Target> (87)
TGF-beta/Smad

>  <Form> (87)
free base

>  <CAS> (87)
452342-67-5

>  <URL> (87)
http://selleckchem.com/products/gw788388.html

$$$$
Lapatinib freebase.cdx
csChFnd80/01112413112D

 40 44  0  0  0  0  0  0  0  0999 V2000
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548

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C29H26ClFN4O4S

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S2111

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Lapatinib (GW-572016)

>  <Synonyms> (88)
GSK572016, GW2016

>  <Target> (88)
Autophagy,EGFR,Ferroptosis,HER2

>  <Form> (88)
free base

>  <CAS> (88)
231277-92-2

>  <URL> (88)
http://selleckchem.com/products/lapatinib.html

$$$$
AG1024.cdx
csChFnd80/01112413112D

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553

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C14H13BrN2O

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S1234

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AG-1024

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Tyrphostin, AGS 200

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IGF-1R

>  <Form> (89)
free base

>  <CAS> (89)
65678-07-1

>  <URL> (89)
http://selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
CEP-18770.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (90)
561

>  <Formula> (90)
C21H28BN3O5

>  <MolWeight> (90)
413.27512

>  <Cat> (90)
S1157

>  <Name> (90)
Delanzomib (CEP-18770)

>  <Synonyms> (90)
N/A

>  <Target> (90)
Proteasome

>  <Form> (90)
free base

>  <CAS> (90)
847499-27-8

>  <URL> (90)
http://selleckchem.com/products/cep-18770.html

$$$$
RG108.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (91)
565

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>  <MolWeight> (91)
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RG108

>  <Synonyms> (91)
N-Phthalyl-L-tryptophan

>  <Target> (91)
DNA Methyltransferase

>  <Form> (91)
free base

>  <CAS> (91)
48208-26-0

>  <URL> (91)
http://selleckchem.com/products/rg108.html

$$$$
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>  <Mol_ID> (92)
566

>  <Formula> (92)
C17H16BrF3N4O

>  <MolWeight> (92)
429.2343496

>  <Cat> (92)
S2773

>  <Name> (92)
SB705498

>  <Synonyms> (92)
N/A

>  <Target> (92)
TRP Channel

>  <Form> (92)
free base

>  <CAS> (92)
501951-42-4

>  <URL> (92)
http://selleckchem.com/products/sb705498.html

$$$$
AST-1306.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (93)
570

>  <Formula> (93)
C31H26ClFN4O5S

>  <MolWeight> (93)
621.0783432

>  <Cat> (93)
S2185

>  <Name> (93)
Allitinib tosylate

>  <Synonyms> (93)
AST-1306 TsOH, AST-6

>  <Target> (93)
EGFR

>  <Form> (93)
Mesylate

>  <CAS> (93)
1050500-29-2

>  <URL> (93)
https://www.selleckchem.com/products/allitinib-tosylate.html

$$$$
GW842166x.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (94)
578

>  <Formula> (94)
C18H17Cl2F3N4O2

>  <MolWeight> (94)
449.2543896

>  <Cat> (94)
S2778

>  <Name> (94)
GW842166X

>  <Synonyms> (94)
N/A

>  <Target> (94)
Cannabinoid Receptor

>  <Form> (94)
free base

>  <CAS> (94)
666260-75-9

>  <URL> (94)
http://selleckchem.com/products/gw-842166x.html

$$$$
WP1066.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (95)
588

>  <Formula> (95)
C17H14BrN3O

>  <MolWeight> (95)
356.21656

>  <Cat> (95)
S2796

>  <Name> (95)
WP1066

>  <Synonyms> (95)
N/A

>  <Target> (95)
Apoptosis related,JAK,STAT

>  <Form> (95)
free base

>  <CAS> (95)
857064-38-1

>  <URL> (95)
http://selleckchem.com/products/wp1066.html

$$$$
PMSF.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (96)
594

>  <Formula> (96)
C7H7FO2S

>  <MolWeight> (96)
174.1926832

>  <Cat> (96)
S3025

>  <Name> (96)
PMSF

>  <Synonyms> (96)
Phenylmethylsulfonyl Fluoride, Benzylsulfonyl fluoride

>  <Target> (96)
Cysteine Protease,Serine Protease

>  <Form> (96)
free base

>  <CAS> (96)
329-98-6

>  <URL> (96)
http://selleckchem.com/products/pmsf-phenylmethylsulfonyl-fluoride.html

$$$$
AG-879.cdx
csChFnd80/01112413112D

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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  8 13  2  0  0  0  0
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 10 19  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (97)
610

>  <Formula> (97)
C18H24N2OS

>  <MolWeight> (97)
316.46096

>  <Cat> (97)
S2816

>  <Name> (97)
Tyrphostin AG 879

>  <Synonyms> (97)
AG 879

>  <Target> (97)
HER2

>  <Form> (97)
free base

>  <CAS> (97)
148741-30-4

>  <URL> (97)
http://selleckchem.com/products/tyrphostin-ag-879-ag-879.html

$$$$
vildagliptin.cdx
csChFnd80/01112413112D

 22 25  0  0  0  0  0  0  0  0999 V2000
    1.8998    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0880    2.7310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0150    4.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    5.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9513    2.0904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7361    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.0355    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8856    1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    4.7076    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
 12 13  1  0  0  0  0
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 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
  9 10  3  0  0  0  0
M  END
>  <Mol_ID> (98)
613

>  <Formula> (98)
C17H25N3O2

>  <MolWeight> (98)
303.3993

>  <Cat> (98)
S3033

>  <Name> (98)
Vildagliptin (LAF-237)

>  <Synonyms> (98)
NVP-LAF 237

>  <Target> (98)
DPP

>  <Form> (98)
free base

>  <CAS> (98)
274901-16-5

>  <URL> (98)
http://selleckchem.com/products/vildagliptin-laf-237.html

$$$$
Daunomycin HCL.cdx
csChFnd80/01112413112D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    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
  4  7  1  0  0  0  0
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  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
 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
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 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 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (99)
617

>  <Formula> (99)
C27H30ClNO10

>  <MolWeight> (99)
563.9808

>  <Cat> (99)
S3035

>  <Name> (99)
Daunorubicin (RP 13057) HCl

>  <Synonyms> (99)
Daunomycin HCl, Rubidomycin HCl

>  <Target> (99)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,Apoptosis related,COVID-19,DNA/RNA Synthesis,Topoisomerase

>  <Form> (99)
Hydrochloride

>  <CAS> (99)
23541-50-6

>  <URL> (99)
http://selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
Sesamin.cdx
csChFnd80/01112413112D

 28 33  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
    5.7875    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0786    4.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.1691    5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5944    7.3890    0.0000 C   0  0  0  0  0  0  0  0  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> (100)
620

>  <Formula> (100)
C20H18O6

>  <MolWeight> (100)
354.35332

>  <Cat> (100)
S2392

>  <Name> (100)
Sesamin

>  <Synonyms> (100)
Fagarol, Fsesamin

>  <Target> (100)
Others

>  <Form> (100)
free base

>  <CAS> (100)
607-80-7

>  <URL> (100)
http://selleckchem.com/products/Sesamin(Fagarol).html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/01112413112D

 27 29  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
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (101)
624

>  <Formula> (101)
C21H22ClNO4

>  <MolWeight> (101)
387.85668

>  <Cat> (101)
S2397

>  <Name> (101)
Palmatine chloride

>  <Synonyms> (101)
N/A

>  <Target> (101)
Calcium Channel

>  <Form> (101)
Chloride

>  <CAS> (101)
10605-02-4

>  <URL> (101)
http://selleckchem.com/products/Palmatine-chloride.html

$$$$
mestranol.cdx
csChFnd80/01112413112D

 26 29  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (102)
630

>  <Formula> (102)
C21H26O2

>  <MolWeight> (102)
310.42994

>  <Cat> (102)
S2125

>  <Name> (102)
Mestranol

>  <Synonyms> (102)
N/A

>  <Target> (102)
Estrogen/progestogen Receptor

>  <Form> (102)
free base

>  <CAS> (102)
72-33-3

>  <URL> (102)
http://selleckchem.com/products/Mestranol.html

$$$$
E7080.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (103)
635

>  <Formula> (103)
C21H19ClN4O4

>  <MolWeight> (103)
426.85296

>  <Cat> (103)
S1164

>  <Name> (103)
Lenvatinib (E7080)

>  <Synonyms> (103)
N/A

>  <Target> (103)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (103)
free base

>  <CAS> (103)
417716-92-8

>  <URL> (103)
http://selleckchem.com/products/E7080.html

$$$$
Ethynodiol diacetate.cdx
csChFnd80/01112413112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (104)
639

>  <Formula> (104)
C24H32O4

>  <MolWeight> (104)
384.50848

>  <Cat> (104)
S3160

>  <Name> (104)
Ethynodiol diacetate

>  <Synonyms> (104)
8080 CB,Ethynodiol acetate

>  <Target> (104)
Estrogen/progestogen Receptor

>  <Form> (104)
free base

>  <CAS> (104)
297-76-7

>  <URL> (104)
http://selleckchem.com/products/ethynodiol-diacetate.html

$$$$
Tebipenem pivoxil.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (105)
649

>  <Formula> (105)
C22H31N3O6S2

>  <MolWeight> (105)
497.62804

>  <Cat> (105)
S2159

>  <Name> (105)
Tebipenem Pivoxil

>  <Synonyms> (105)
L-084, ME1211,TBPM-PI,LJC 11036

>  <Target> (105)
Antibiotics

>  <Form> (105)
free base

>  <CAS> (105)
161715-24-8

>  <URL> (105)
http://selleckchem.com/products/Tebipenem-pivoxil(L-084).html

$$$$
MLN2238.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (106)
656

>  <Formula> (106)
C14H19BCl2N2O4

>  <MolWeight> (106)
361.02866

>  <Cat> (106)
S2180

>  <Name> (106)
Ixazomib (MLN2238)

>  <Synonyms> (106)
N/A

>  <Target> (106)
Autophagy,Proteasome

>  <Form> (106)
Free Base

>  <CAS> (106)
1072833-77-2

>  <URL> (106)
http://selleckchem.com/products/MLN-2238.html

$$$$
CYT997.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (107)
668

>  <Formula> (107)
C24H30N6O2

>  <MolWeight> (107)
434.534

>  <Cat> (107)
S2195

>  <Name> (107)
Lexibulin (CYT997)

>  <Synonyms> (107)
SRI-32007

>  <Target> (107)
Microtubule Associated

>  <Form> (107)
free base

>  <CAS> (107)
917111-44-5

>  <URL> (107)
http://selleckchem.com/products/CYT997.html

$$$$
OSI 420.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (108)
672

>  <Formula> (108)
C21H22ClN3O4

>  <MolWeight> (108)
415.87008

>  <Cat> (108)
S2205

>  <Name> (108)
OSI-420

>  <Synonyms> (108)
DesMethyl Erlotinib (CP-473420) HCl

>  <Target> (108)
EGFR

>  <Form> (108)
Hydrochloride

>  <CAS> (108)
183320-51-6

>  <URL> (108)
http://selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
Andrographolide.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (109)
688

>  <Formula> (109)
C20H30O5

>  <MolWeight> (109)
350.4492

>  <Cat> (109)
S2261

>  <Name> (109)
Andrographolide

>  <Synonyms> (109)
N/A

>  <Target> (109)
NF-¦ÊB

>  <Form> (109)
free base

>  <CAS> (109)
5508-58-7

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

$$$$

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    0.8495    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    7.4586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8433    6.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0558    7.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0558    8.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    9.5586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6309    8.8586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8433   10.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2640    6.7610    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
    9.2157    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   12.8488    1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414    2.6368    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  4 12  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 12 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  1  0  0  0
  6 19  1  1  0  0  0
  8 20  1  1  0  0  0
  3 21  1  1  0  0  0
  2 22  1  1  0  0  0
 15 23  1  6  0  0  0
  4 24  1  6  0  0  0
  1 25  1  6  0  0  0
  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> (110)
696

>  <Formula> (110)
C38H72N2O12

>  <MolWeight> (110)
748.98448

>  <Cat> (110)
s1835

>  <Name> (110)
Azithromycin (CP-62993)

>  <Synonyms> (110)
XZ-450,CP-62993

>  <Target> (110)
Antibiotics,Antibiotics for Mammalian Cell Culture,Autophagy,Bacterial,COVID-19

>  <Form> (110)
Free Base

>  <CAS> (110)
83905-01-5

>  <URL> (110)
http://selleckchem.com/products/azithromycin-zithromax.html

$$$$
Bilobalide.cdx
csChFnd80/01112413112D

 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
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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
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    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  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
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  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (111)
700

>  <Formula> (111)
C15H18O8

>  <MolWeight> (111)
326.29862

>  <Cat> (111)
S2276

>  <Name> (111)
Bilobalide

>  <Synonyms> (111)
N/A

>  <Target> (111)
Others

>  <Form> (111)
free base

>  <CAS> (111)
33570-04-6

>  <URL> (111)
http://selleckchem.com/products/Bilobalide.html

$$$$
dihydroartemisinin.cdx
csChFnd80/01112413112D

 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
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    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
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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> (112)
709

>  <Formula> (112)
C15H24O5

>  <MolWeight> (112)
284.34806

>  <Cat> (112)
S2290

>  <Name> (112)
Dihydroartemisinin (DHA)

>  <Synonyms> (112)
Dihydroqinghaosu, ¦Â-Dihydroartemisinin, Artenimol

>  <Target> (112)
Apoptosis related,Autophagy,NF-¦ÊB

>  <Form> (112)
free base

>  <CAS> (112)
71939-50-9

>  <URL> (112)
http://selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/01112413112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    0.0000    0.0000 O   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
    5.5903    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4472    0.5977    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  6  0  0  0
  3  8  1  6  0  0  0
  2  9  1  6  0  0  0
  1 10  1  1  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (113)
730

>  <Formula> (113)
C6H14O6

>  <MolWeight> (113)
182.17176

>  <Cat> (113)
S2317

>  <Name> (113)
L-(+)-Rhamnose Monohydrate

>  <Synonyms> (113)
N/A

>  <Target> (113)
Others

>  <Form> (113)
Monohydrate

>  <CAS> (113)
10030-85-0

>  <URL> (113)
http://selleckchem.com/products/l-positive-rotation-rhamnose-monohydrate.html

$$$$
Limonin.cdx
csChFnd80/01112413112D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3211    2.4849    0.0000 O   0  0  0  0  0  0  0  0  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
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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
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 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  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 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (114)
731

>  <Formula> (114)
C26H30O8

>  <MolWeight> (114)
470.5116

>  <Cat> (114)
S2319

>  <Name> (114)
Limonin

>  <Synonyms> (114)
N/A

>  <Target> (114)
HIV Protease

>  <Form> (114)
free base

>  <CAS> (114)
1180-71-8

>  <URL> (114)
http://selleckchem.com/products/Limonin.html

$$$$
Oridonin.cdx
csChFnd80/01112413112D

 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> (115)
743

>  <Formula> (115)
C20H28O6

>  <MolWeight> (115)
364.43272

>  <Cat> (115)
S2335

>  <Name> (115)
Oridonin (NSC-250682)

>  <Synonyms> (115)
Isodonol, Rubescenin

>  <Target> (115)
Akt,Bacterial

>  <Form> (115)
free base

>  <CAS> (115)
28957-04-2

>  <URL> (115)
http://selleckchem.com/products/Oridonin(Isodonol).html

$$$$
Parthenolide.cdx
csChFnd80/01112413112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    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
  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
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (116)
748

>  <Formula> (116)
C15H20O3

>  <MolWeight> (116)
248.3175

>  <Cat> (116)
S2341

>  <Name> (116)
(-)-Parthenolide

>  <Synonyms> (116)
N/A

>  <Target> (116)
HDAC,MDM2/MDMX,NF-¦ÊB,p53

>  <Form> (116)
free base

>  <CAS> (116)
20554-84-1

>  <URL> (116)
http://selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Piperine.cdx
csChFnd80/01112413112D

 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
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 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> (117)
751

>  <Formula> (117)
C17H19NO3

>  <MolWeight> (117)
285.33766

>  <Cat> (117)
S2344

>  <Name> (117)
Piperine

>  <Synonyms> (117)
1-Piperoylpiperidine

>  <Target> (117)
P450 (e.g. CYP17)

>  <Form> (117)
free base

>  <CAS> (117)
94-62-2

>  <URL> (117)
http://selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/01112413112D

 12 10  0  0  0  0  0  0  0  0999 V2000
    1.2167    2.9122    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4333    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.9146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529    0.0000    0.0000 Cl  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
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (118)
769

>  <Formula> (118)
C7H17ClN2O2

>  <MolWeight> (118)
196.67508

>  <Cat> (118)
S2455

>  <Name> (118)
Bethanechol chloride

>  <Synonyms> (118)
Myocholine,Urecholine

>  <Target> (118)
AChR

>  <Form> (118)
quaternary-N Chloride salt

>  <CAS> (118)
590-63-6

>  <URL> (118)
http://selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

$$$$
PCI-32765.cdx
csChFnd80/01112413112D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.1247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    0.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    1.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    4.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    3.7495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    4.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9870    5.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    5.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    4.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    7.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    9.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2803    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8758    5.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216    6.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2007    5.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    6.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    7.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0669    8.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127    9.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6878    9.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172    7.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014    1.2643    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
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  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  6  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 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
  7 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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 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
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  3 33  1  0  0  0  0
M  END
>  <Mol_ID> (119)
785

>  <Formula> (119)
C25H24N6O2

>  <MolWeight> (119)
440.49706

>  <Cat> (119)
S2680

>  <Name> (119)
Ibrutinib (PCI-32765)

>  <Synonyms> (119)
PCI-32765,Imbruvica

>  <Target> (119)
BTK,Target Protein Ligand

>  <Form> (119)
free base

>  <CAS> (119)
936563-96-1

>  <URL> (119)
http://selleckchem.com/products/pci-32765.html

$$$$
Milrinone.cdx
csChFnd80/01112413112D

 16 17  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
    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    2.1000    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    0.0000    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 O   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
    8.4718    3.4927    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  1  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
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <Mol_ID> (120)
791

>  <Formula> (120)
C12H9N3O

>  <MolWeight> (120)
211.21936

>  <Cat> (120)
S2484

>  <Name> (120)
Milrinone

>  <Synonyms> (120)
Win 47203,Primacor

>  <Target> (120)
PDE

>  <Form> (120)
free base

>  <CAS> (120)
78415-72-2

>  <URL> (120)
http://selleckchem.com/products/Milrinone(Primacor).html

$$$$
Novobiocin sodium.cdx
csChFnd80/01112413112D

 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> (121)
797

>  <Formula> (121)
C31H35N2NaO11

>  <MolWeight> (121)
634.60617

>  <Cat> (121)
S2492

>  <Name> (121)
Novobiocin Sodium (NSC 2382)

>  <Synonyms> (121)
Albamycin,Cathomycin,NSC 2382

>  <Target> (121)
Antineoplastic and Immunosuppressive Antibiotics,Topoisomerase

>  <Form> (121)
Sodium Salt

>  <CAS> (121)
1476-53-5

>  <URL> (121)
http://selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
Spectinomycin  HCl.cdx
csChFnd80/01112413112D

 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> (122)
809

>  <Formula> (122)
C14H26Cl2N2O7

>  <MolWeight> (122)
405.27144

>  <Cat> (122)
S2510

>  <Name> (122)
Spectinomycin 2HCl

>  <Synonyms> (122)
Actinospectacin

>  <Target> (122)
Antibiotics,Antibiotics for Mammalian Cell Culture,Selection Antibiotics for Transfected Cell

>  <Form> (122)
dihydrochloride

>  <CAS> (122)
21736-83-4

>  <URL> (122)
http://selleckchem.com/products/Spectinomycin-hydrochloride.html

$$$$
Asaraldehyde.cdx
csChFnd80/01112413112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    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
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   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
  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
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (123)
820

>  <Formula> (123)
C10H12O4

>  <MolWeight> (123)
196.19988

>  <Cat> (123)
S2531

>  <Name> (123)
Asaraldehyde

>  <Synonyms> (123)
Asaronaldehyde

>  <Target> (123)
COX

>  <Form> (123)
free base

>  <CAS> (123)
4460-86-0

>  <URL> (123)
http://selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

$$$$
P.cdx
csChFnd80/01112413112D

 57 60  0  0  0  0  0  0  0  0999 V2000
    3.6331   14.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   12.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664   12.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4206   14.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   14.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1098    0.0000 Cl  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
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  1  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
    8.4870    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
    2.4249    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   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
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    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    9.1000    0.0000 H   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    6.3000    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
    4.8497    3.5000    0.0000 C   0  0  2  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    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  1  0  0  0
  3 10  1  1  0  0  0
 10 11  2  0  0  0  0
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 12 14  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 29 31  1  0  0  0  0
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 29 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  6  0  0  0
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 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  1  0  0  0
 41 42  1  0  0  0  0
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 16 44  1  1  0  0  0
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M  END
>  <Mol_ID> (124)
829

>  <Formula> (124)
C43H68ClNO11

>  <MolWeight> (124)
810.45312

>  <Cat> (124)
S5004

>  <Name> (124)
Pimecrolimus

>  <Synonyms> (124)
Elidel,SDZ-ASM 981

>  <Target> (124)
Immunology & Inflammation related

>  <Form> (124)
free base

>  <CAS> (124)
137071-32-0

>  <URL> (124)
http://selleckchem.com/products/Pimecrolimus.html

$$$$
erythromycin.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (125)
841

>  <Formula> (125)
C37H67NO13

>  <MolWeight> (125)
733.92678

>  <Cat> (125)
s1635

>  <Name> (125)
Erythromycin

>  <Synonyms> (125)
E-Mycin

>  <Target> (125)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (125)
Free Base

>  <CAS> (125)
114-07-8

>  <URL> (125)
http://selleckchem.com/products/Erythromycin(E-Mycin).html

$$$$
CK-1827452.cdx
csChFnd80/01112413112D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (126)
843

>  <Formula> (126)
C20H24FN5O3

>  <MolWeight> (126)
401.4346632

>  <Cat> (126)
S2623

>  <Name> (126)
Omecamtiv mecarbil (CK-1827452)

>  <Synonyms> (126)
N/A

>  <Target> (126)
ATPase

>  <Form> (126)
free base

>  <CAS> (126)
873697-71-3

>  <URL> (126)
http://selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

$$$$
WP1130.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (127)
848

>  <Formula> (127)
C19H18BrN3O

>  <MolWeight> (127)
384.26972

>  <Cat> (127)
S2243

>  <Name> (127)
Degrasyn (WP1130)

>  <Synonyms> (127)
N/A

>  <Target> (127)
Apoptosis related,Autophagy,Bcr-Abl,DUB

>  <Form> (127)
free base

>  <CAS> (127)
856243-80-6

>  <URL> (127)
http://selleckchem.com/products/WP1130.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/01112413112D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (128)
850

>  <Formula> (128)
C19H19ClN3NaO6S

>  <MolWeight> (128)
475.87843

>  <Cat> (128)
S2564

>  <Name> (128)
Cloxacillin Sodium

>  <Synonyms> (128)
Cloxacap,BRL 1621 sodium salt

>  <Target> (128)
Anti-infection

>  <Form> (128)
Sodium Salt & hydrate

>  <CAS> (128)
7081-44-9

>  <URL> (128)
http://selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
PNU-120596.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (129)
866

>  <Formula> (129)
C13H14ClN3O4

>  <MolWeight> (129)
311.72096

>  <Cat> (129)
S2629

>  <Name> (129)
PNU-120596

>  <Synonyms> (129)
Nsc 216666

>  <Target> (129)
AChR

>  <Form> (129)
free base

>  <CAS> (129)
501925-31-1

>  <URL> (129)
http://selleckchem.com/products/pnu120596.html

$$$$
SB408124.cdx
csChFnd80/01112413112D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (130)
877

>  <Formula> (130)
C19H18F2N4O

>  <MolWeight> (130)
356.3692264

>  <Cat> (130)
S1545

>  <Name> (130)
SB408124

>  <Synonyms> (130)
N/A

>  <Target> (130)
OX Receptor

>  <Form> (130)
free base

>  <CAS> (130)
288150-92-5

>  <URL> (130)
http://selleckchem.com/products/sb-408124.html

$$$$
WYE125132.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (131)
883

>  <Formula> (131)
C27H33N7O4

>  <MolWeight> (131)
519.59542

>  <Cat> (131)
S2661

>  <Name> (131)
WYE-125132 (WYE-132)

>  <Synonyms> (131)
N/A

>  <Target> (131)
mTOR

>  <Form> (131)
free base

>  <CAS> (131)
1144068-46-1

>  <URL> (131)
http://selleckchem.com/products/wye-125132.html

$$$$
Ginkgolide A.cdx
csChFnd80/01112413112D

 31 36  0  0  0  0  0  0  0  0999 V2000
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 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (132)
893

>  <Formula> (132)
C20H24O9

>  <MolWeight> (132)
408.39916

>  <Cat> (132)
S2026

>  <Name> (132)
Ginkgolide A

>  <Synonyms> (132)
BN52020

>  <Target> (132)
GABA Receptor

>  <Form> (132)
free base

>  <CAS> (132)
15291-75-5

>  <URL> (132)
http://selleckchem.com/products/ginkgolide-a.html

$$$$
LY2603618.cdx
csChFnd80/01112413112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (133)
896

>  <Formula> (133)
C18H22BrN5O3

>  <MolWeight> (133)
436.30298

>  <Cat> (133)
S2626

>  <Name> (133)
Rabusertib (LY2603618)

>  <Synonyms> (133)
IC-83

>  <Target> (133)
Apoptosis related,Autophagy,Chk

>  <Form> (133)
free base

>  <CAS> (133)
911222-45-2

>  <URL> (133)
http://selleckchem.com/products/LY2603618-IC-83.html

$$$$
Dimethyl Fumarate.cdx
csChFnd80/01112413112D

 10  9  0  0  0  0  0  0  0  0999 V2000
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  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (134)
898

>  <Formula> (134)
C6H8O4

>  <MolWeight> (134)
144.12532

>  <Cat> (134)
S2586

>  <Name> (134)
Dimethyl Fumarate

>  <Synonyms> (134)
DMF,Tecfidera,BG-12

>  <Target> (134)
Nrf2

>  <Form> (134)
free base

>  <CAS> (134)
624-49-7

>  <URL> (134)
http://selleckchem.com/products/dimethyl-Fumarate.html

$$$$
PF3845.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (135)
902

>  <Formula> (135)
C24H23F3N4O2

>  <MolWeight> (135)
456.4602296

>  <Cat> (135)
S2666

>  <Name> (135)
PF-3845

>  <Synonyms> (135)
N/A

>  <Target> (135)
FAAH

>  <Form> (135)
free base

>  <CAS> (135)
1196109-52-0

>  <URL> (135)
http://selleckchem.com/products/pf-3845.html

$$$$
Amoxicillin sodium.cdx
csChFnd80/01112413112D

 27 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (136)
907

>  <Formula> (136)
C16H18N3NaO5S

>  <MolWeight> (136)
387.38599

>  <Cat> (136)
S2565

>  <Name> (136)
Amoxicillin Sodium

>  <Synonyms> (136)
Clavulanate,Amoxycillin sodium

>  <Target> (136)
Antibiotics,Bacterial

>  <Form> (136)
Sodium Salt

>  <CAS> (136)
34642-77-8

>  <URL> (136)
http://selleckchem.com/products/amoxicillin-amox.html

$$$$
Geldanamycin.cdx
csChFnd80/01112413112D

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    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
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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
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   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
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 25  4  1  0  0  0  0
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 24 33  1  0  0  0  0
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 35 40  1  0  0  0  0
M  END
>  <Mol_ID> (137)
908

>  <Formula> (137)
C29H40N2O9

>  <MolWeight> (137)
560.6359

>  <Cat> (137)
S2713

>  <Name> (137)
Geldanamycin (NSC 122750)

>  <Synonyms> (137)
NSC 122750

>  <Target> (137)
Antineoplastic and Immunosuppressive Antibiotics,Antiviral,Autophagy,HSP (HSP90)

>  <Form> (137)
free base

>  <CAS> (137)
30562-34-6

>  <URL> (137)
http://selleckchem.com/products/geldanamycin.html

$$$$
PF299804.cdx
csChFnd80/01112413112D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    3.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    2.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2231    5.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9271    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7151    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (138)
931

>  <Formula> (138)
C24H25ClFN5O2

>  <MolWeight> (138)
469.9390032

>  <Cat> (138)
S2727

>  <Name> (138)
Dacomitinib (PF-00299804)

>  <Synonyms> (138)
PF299804,PF299

>  <Target> (138)
Apoptosis related,EGFR,HER2

>  <Form> (138)
free base

>  <CAS> (138)
1110813-31-4

>  <URL> (138)
http://selleckchem.com/products/pf299804.html

$$$$
Cefoperazone acid.cdx
csChFnd80/01112413112D

 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
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    3.4240   11.7324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2402    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (139)
970

>  <Formula> (139)
C25H27N9O8S2

>  <MolWeight> (139)
645.66738

>  <Cat> (139)
S1611

>  <Name> (139)
Cefoperazone

>  <Synonyms> (139)
N/A

>  <Target> (139)
Antibiotics

>  <Form> (139)
free base

>  <CAS> (139)
62893-19-0

>  <URL> (139)
http://selleckchem.com/products/cefoperazone-cefobid.html

$$$$
NATACYN (natamycin).cdx
csChFnd80/01112413112D

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  1  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
    3.6458    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    7.7146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5619    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246   10.5195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7121    9.8195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    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
  3  7  1  6  0  0  0
  2  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  1 11  1  6  0  0  0
  6 12  1  6  0  0  0
  9 13  1  6  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  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
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 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
 31 36  1  6  0  0  0
 33 37  1  6  0  0  0
 35 38  1  0  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 35  1  0  0  0  0
 35 43  1  6  0  0  0
 39 44  1  1  0  0  0
 40 45  1  6  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 13  1  0  0  0  0
 41 49  1  6  0  0  0
 30 50  1  6  0  0  0
 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (140)
972

>  <Formula> (140)
C33H47NO13

>  <MolWeight> (140)
665.72518

>  <Cat> (140)
S1517

>  <Name> (140)
Natamycin

>  <Synonyms> (140)
Pimaricin

>  <Target> (140)
Fungal

>  <Form> (140)
free base

>  <CAS> (140)
7681-93-8

>  <URL> (140)
http://selleckchem.com/products/Natamycin(Pimaricin).html

$$$$
Zidovudine.cdx
csChFnd80/01112413112D

 19 20  0  0  0  0  0  0  0  0999 V2000
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    3.6331    7.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207   10.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2880    5.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    3.6866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    3.6866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    5.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3713    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8018    0.0000    0.0000 N   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  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
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  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
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 17 18  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (141)
985

>  <Formula> (141)
C10H13N5O4

>  <MolWeight> (141)
267.24132

>  <Cat> (141)
S2579

>  <Name> (141)
Zidovudine

>  <Synonyms> (141)
Azidothymidine, NSC 602670,Retrovir

>  <Target> (141)
CRISPR/Cas9,Reverse Transcriptase

>  <Form> (141)
free base

>  <CAS> (141)
30516-87-1

>  <URL> (141)
http://selleckchem.com/products/zidovudine-retrovir.html

$$$$
Cephalomannine.cdx
csChFnd80/01112413112D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    6.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.9578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7602    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4578   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 10  1  6  0  0  0
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 44 51  1  6  0  0  0
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 23 60  1  0  0  0  0
 27 61  1  6  0  0  0
M  END
>  <Mol_ID> (142)
987

>  <Formula> (142)
C45H53NO14

>  <MolWeight> (142)
831.90062

>  <Cat> (142)
S2408

>  <Name> (142)
Cephalomannine

>  <Synonyms> (142)
Baccatin III

>  <Target> (142)
Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (142)
free base

>  <CAS> (142)
71610-00-9

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

$$$$
Scopine.cdx
csChFnd80/01112413112D

 15 17  0  0  0  0  0  0  0  0999 V2000
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    2.6833    3.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1048    5.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4127    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    1.1427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1156    4.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1114    1.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    4.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    6.4273    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  6  0  0  0
  2 11  1  6  0  0  0
  1 12  1  1  0  0  0
  8 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (143)
995

>  <Formula> (143)
C8H13NO2

>  <MolWeight> (143)
155.19432

>  <Cat> (143)
S2545

>  <Name> (143)
Scopine

>  <Synonyms> (143)
6,7-Epoxytropine

>  <Target> (143)
Adrenergic Receptor

>  <Form> (143)
free base

>  <CAS> (143)
498-45-3

>  <URL> (143)
http://selleckchem.com/products/scopine.html

$$$$
Captopril.cdx
csChFnd80/01112413112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.8903    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    3.5575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6544    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    5.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    5.8789    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
    1.4000    1.2124    0.0000 C   0  0  1  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
    1.4000    3.6373    0.0000 O   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
    3.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (144)
997

>  <Formula> (144)
C9H15NO3S

>  <MolWeight> (144)
217.2853

>  <Cat> (144)
S2051

>  <Name> (144)
Captopril

>  <Synonyms> (144)
SQ 14225,Capoten

>  <Target> (144)
ACE,RAAS

>  <Form> (144)
free base

>  <CAS> (144)
62571-86-2

>  <URL> (144)
http://selleckchem.com/products/captopril-capoten.html

$$$$
Finasteride.cdx
csChFnd80/01112413112D

 31 34  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  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  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  0  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  2  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
    3.6331    4.2000    0.0000 C   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
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    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
  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
  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
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 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
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (145)
1009

>  <Formula> (145)
C23H36N2O2

>  <MolWeight> (145)
372.54414

>  <Cat> (145)
S1197

>  <Name> (145)
Finasteride

>  <Synonyms> (145)
MK-906

>  <Target> (145)
5-alpha Reductase

>  <Form> (145)
free base

>  <CAS> (145)
98319-26-7

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

$$$$
Acarbose.cdx
csChFnd80/01112413112D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5240    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827    6.8027    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  6  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
 10  7  1  6  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 10  1  0  0  0  0
  6 16  1  1  0  0  0
  2 17  1  1  0  0  0
 18  8  1  6  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 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  6  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 28  1  6  0  0  0
 11 29  1  1  0  0  0
 15 30  1  1  0  0  0
 30 31  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  1  6  0  0  0
 34 33  1  6  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
 36 40  1  6  0  0  0
 37 41  1  1  0  0  0
 35 42  1  1  0  0  0
 39 43  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (146)
1014

>  <Formula> (146)
C25H43NO18

>  <MolWeight> (146)
645.60482

>  <Cat> (146)
S1271

>  <Name> (146)
Acarbose

>  <Synonyms> (146)
BAY g 5421,Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (146)
Carbohydrate Metabolism

>  <Form> (146)
free base

>  <CAS> (146)
56180-94-0

>  <URL> (146)
http://selleckchem.com/products/Acarbose.html

$$$$
Entacapone.cdx
csChFnd80/01112413112D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   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
    8.4000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2746    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
    7.0000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    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    1.2124    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
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 N   0  3  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  5  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
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5  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  2  0  0  0  0
 16 18  1  0  0  0  0
 14 16  1  0  0  0  0
 13 19  1  0  0  0  0
 12 20  1  0  0  0  0
  3 10  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (147)
1026

>  <Formula> (147)
C14H15N3O5

>  <MolWeight> (147)
305.286

>  <Cat> (147)
S3147

>  <Name> (147)
Entacapone

>  <Synonyms> (147)
OR-611

>  <Target> (147)
COMT,Histone Methyltransferase

>  <Form> (147)
free base

>  <CAS> (147)
130929-57-6

>  <URL> (147)
http://selleckchem.com/products/entacapone.html

$$$$
Tylosin tartrate.cdx
csChFnd80/01112413112D

 76 78  0  0  0  0  0  0  0  0999 V2000
    7.2578   11.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (148)
1032

>  <Formula> (148)
C50H83NO23

>  <MolWeight> (148)
1066.18692

>  <Cat> (148)
S3162

>  <Name> (148)
Tylosin tartrate

>  <Synonyms> (148)
N/A

>  <Target> (148)
Antibiotics,Antibiotics for Mammalian Cell Culture

>  <Form> (148)
Tartrate

>  <CAS> (148)
74610-55-2

>  <URL> (148)
http://selleckchem.com/products/tylosin-tartrate.html

$$$$
Azlocillin sodium salt.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (149)
1040

>  <Formula> (149)
C20H23N5NaO6S

>  <MolWeight> (149)
484.48129

>  <Cat> (149)
S3195

>  <Name> (149)
Azlocillin sodium salt

>  <Synonyms> (149)
N/A

>  <Target> (149)
Bacterial

>  <Form> (149)
Sodium Salt

>  <CAS> (149)
37091-65-9

>  <URL> (149)
http://selleckchem.com/products/azlocillin-sodium-salt.html

$$$$
Triflusal.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (150)
1045

>  <Formula> (150)
C10H7F3O4

>  <MolWeight> (150)
248.1553896

>  <Cat> (150)
S3200

>  <Name> (150)
Triflusal

>  <Synonyms> (150)
UR1501

>  <Target> (150)
COX

>  <Form> (150)
free base

>  <CAS> (150)
322-79-2

>  <URL> (150)
http://selleckchem.com/products/triflusal.html

$$$$
Tideglusib.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (151)
1052

>  <Formula> (151)
C19H14N2O2S

>  <MolWeight> (151)
334.39166

>  <Cat> (151)
S2823

>  <Name> (151)
Tideglusib (NP031112)

>  <Synonyms> (151)
NP-12

>  <Target> (151)
COVID-19,GSK-3

>  <Form> (151)
free base

>  <CAS> (151)
865854-05-3

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

$$$$
ARN-509.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (152)
1053

>  <Formula> (152)
C21H15F4N5O2S

>  <MolWeight> (152)
477.4347128

>  <Cat> (152)
S2840

>  <Name> (152)
Apalutamide?(ARN-509)

>  <Synonyms> (152)
N/A

>  <Target> (152)
Androgen Receptor

>  <Form> (152)
free base

>  <CAS> (152)
956104-40-8

>  <URL> (152)
http://selleckchem.com/products/arn-509.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/01112413112D

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>  <Mol_ID> (153)
1056

>  <Formula> (153)
C40H57N5O7

>  <MolWeight> (153)
719.90988

>  <Cat> (153)
S2853

>  <Name> (153)
Carfilzomib (PR-171)

>  <Synonyms> (153)
N/A

>  <Target> (153)
Apoptosis related,Autophagy,COVID-19,Proteasome

>  <Form> (153)
free base

>  <CAS> (153)
868540-17-4

>  <URL> (153)
http://selleckchem.com/products/carfilzomib-pr-171.html

$$$$
Cinepazide maleate.cdx
csChFnd80/01112413112D

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  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
 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
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 19 20  1  0  0  0  0
 13 19  1  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  0  0  0  0
  4  7  1  0  0  0  0
 24 25  2  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
 26 30  1  0  0  0  0
 24 26  1  0  0  0  0
 23 24  1  0  0  0  0
  1 23  1  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
 31 35  1  0  0  0  0
 31 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
M  END
>  <Mol_ID> (154)
1059

>  <Formula> (154)
C26H35N3O9

>  <MolWeight> (154)
533.5708

>  <Cat> (154)
S3045

>  <Name> (154)
Cinepazide maleate

>  <Synonyms> (154)
N/A

>  <Target> (154)
Calcium Channel

>  <Form> (154)
Maleate

>  <CAS> (154)
26328-04-1

>  <URL> (154)
http://selleckchem.com/products/cinepazide-maleate.html

$$$$
Forskolin.cdx
csChFnd80/01112413112D

 30 32  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  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  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    5.6000    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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    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
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    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
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    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
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  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> (155)
1078

>  <Formula> (155)
C22H34O7

>  <MolWeight> (155)
410.50116

>  <Cat> (155)
S2449

>  <Name> (155)
Colforsin

>  <Synonyms> (155)
Forskolin, HL 362, Coleonol

>  <Target> (155)
Autophagy,cAMP,FXR

>  <Form> (155)
free base

>  <CAS> (155)
66575-29-9

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

$$$$
Vanillin.cdx
csChFnd80/01112413112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    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
    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
    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
    7.2746    0.7000    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
    1.2124    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  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
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (156)
1087

>  <Formula> (156)
C8H8O3

>  <MolWeight> (156)
152.14732

>  <Cat> (156)
S3071

>  <Name> (156)
Vanillin

>  <Synonyms> (156)
FEMA 3107

>  <Target> (156)
Others

>  <Form> (156)
free base

>  <CAS> (156)
121-33-5

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

$$$$
Gambogic acid.cdx
csChFnd80/01112413112D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    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  1  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 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 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 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 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
 31 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
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (157)
1092

>  <Formula> (157)
C38H44O8

>  <MolWeight> (157)
628.75116

>  <Cat> (157)
S2448

>  <Name> (157)
Gambogic Acid

>  <Synonyms> (157)
Guttatic Acid, Guttic Acid, Beta-Guttiferrin

>  <Target> (157)
Bcl-2,Caspase

>  <Form> (157)
free base

>  <CAS> (157)
2752-65-0

>  <URL> (157)
http://selleckchem.com/products/gambogic-acid.html

$$$$
U-104.cdx
csChFnd80/01112413112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   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
    3.6373    0.7000    0.0000 C   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
    8.4870    0.7000    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
    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
   10.9119    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
    8.4870    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
    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
    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    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  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  5  1  0  0  0  0
  3 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  3  1  0  0  0  0
 14 17  1  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
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (158)
1095

>  <Formula> (158)
C13H12FN3O3S

>  <MolWeight> (158)
309.3160832

>  <Cat> (158)
S2866

>  <Name> (158)
U-104

>  <Synonyms> (158)
MST-104, NSC 213841, SLC-0111, WBI-5111

>  <Target> (158)
Carbonic Anhydrase

>  <Form> (158)
free base

>  <CAS> (158)
178606-66-1

>  <URL> (158)
http://selleckchem.com/products/u-104.html

$$$$
Triptolide.cdx
csChFnd80/01112413112D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10 16  1  0  0  0  0
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M  END
>  <Mol_ID> (159)
1107

>  <Formula> (159)
C20H24O6

>  <MolWeight> (159)
360.40096

>  <Cat> (159)
S3604

>  <Name> (159)
Triptolide (PG490)

>  <Synonyms> (159)
NSC 163062

>  <Target> (159)
ADC Cytotoxin,Apoptosis related,HSP (HSP90),MDM2/MDMX,NF-¦ÊB

>  <Form> (159)
free base

>  <CAS> (159)
38748-32-2

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

$$$$
Tyrphostin AG 17.cdx
csChFnd80/01112413112D

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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (160)
1116

>  <Formula> (160)
C18H22N2O

>  <MolWeight> (160)
282.38008

>  <Cat> (160)
S2895

>  <Name> (160)
Tyrphostin 9

>  <Synonyms> (160)
SF 6847, RG-50872

>  <Target> (160)
EGFR,PDGFR

>  <Form> (160)
free base

>  <CAS> (160)
10537-47-0

>  <URL> (160)
http://selleckchem.com/products/tyrphostin-9-sf-6847.html

$$$$
CCG 50014.cdx
csChFnd80/01112413112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (161)
1119

>  <Formula> (161)
C16H13FN2O2S

>  <MolWeight> (161)
316.3500232

>  <Cat> (161)
S2901

>  <Name> (161)
CCG 50014

>  <Synonyms> (161)
N/A

>  <Target> (161)
RGS

>  <Form> (161)
free base

>  <CAS> (161)
883050-24-6

>  <URL> (161)
http://selleckchem.com/products/ccg-50014.html

$$$$
Terazosin hydrochloride.cdx
csChFnd80/01112413112D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.4421    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (162)
1128

>  <Formula> (162)
C19H30ClN5O6

>  <MolWeight> (162)
459.9244

>  <Cat> (162)
S2059

>  <Name> (162)
Terazosin HCl Dihydrate

>  <Synonyms> (162)
N/A

>  <Target> (162)
Adrenergic Receptor

>  <Form> (162)
HCl & Dihydrate

>  <CAS> (162)
70024-40-7

>  <URL> (162)
http://selleckchem.com/products/terazosin-hydrochloride-hytrin.html

$$$$
Salubrinal.cdx
csChFnd80/01112413112D

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 17 30  1  0  0  0  0
M  END
>  <Mol_ID> (163)
1145

>  <Formula> (163)
C21H17Cl3N4OS

>  <MolWeight> (163)
479.80988

>  <Cat> (163)
S2923

>  <Name> (163)
Salubrinal

>  <Synonyms> (163)
N/A

>  <Target> (163)
eIF,PERK

>  <Form> (163)
free base

>  <CAS> (163)
405060-95-9

>  <URL> (163)
http://selleckchem.com/products/salubrinal.html

$$$$
icotinib.cdx
csChFnd80/01112413112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.6503    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3899   10.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   10.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    6.6930    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
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  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  3  0  0  0  0
  6  9  1  0  0  0  0
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 29 22  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
>  <Mol_ID> (164)
1148

>  <Formula> (164)
C22H21N3O4

>  <MolWeight> (164)
391.41984

>  <Cat> (164)
S2922

>  <Name> (164)
Icotinib (BPI-2009H)

>  <Synonyms> (164)
BPI-2009H

>  <Target> (164)
EGFR

>  <Form> (164)
free base

>  <CAS> (164)
610798-31-7

>  <URL> (164)
http://selleckchem.com/products/icotinib.html

$$$$
Felbamate.cdx
csChFnd80/01112413112D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1073    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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3098    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  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (165)
1152

>  <Formula> (165)
C11H14N2O4

>  <MolWeight> (165)
238.23986

>  <Cat> (165)
S1330

>  <Name> (165)
Felbamate

>  <Synonyms> (165)
Felbatol, ADD-03055,W-554

>  <Target> (165)
NMDAR

>  <Form> (165)
free base

>  <CAS> (165)
25451-15-4

>  <URL> (165)
http://selleckchem.com/products/Felbamate.html

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/01112413112D

 60 62  0  0  0  0  0  0  0  0999 V2000
    3.6459   10.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
>  <Mol_ID> (166)
1161

>  <Formula> (166)
C43H75NO16

>  <MolWeight> (166)
862.0527

>  <Cat> (166)
S4060

>  <Name> (166)
Erythromycin Ethylsuccinate

>  <Synonyms> (166)
N/A

>  <Target> (166)
Antibiotics,Bacterial

>  <Form> (166)
free base

>  <CAS> (166)
1264-62-6

>  <URL> (166)
http://selleckchem.com/products/erythromycin-ethylsuccinate.html

$$$$
Linezolid.cdx
csChFnd80/01112413112D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    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
  2 11  1  0  0  0  0
  6 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
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 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 15  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
 25 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
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (167)
1162

>  <Formula> (167)
C23H23N7O5

>  <MolWeight> (167)
477.47262

>  <Cat> (167)
S1497

>  <Name> (167)
Pralatrexate (NSC 754230)

>  <Synonyms> (167)
NSC 754230

>  <Target> (167)
Apoptosis related,DHFR

>  <Form> (167)
free base

>  <CAS> (167)
146464-95-1

>  <URL> (167)
http://selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$

csChFnd80/01112413112D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.0158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    3.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    3.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    4.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    1.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.3158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    3.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    5.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    1.9235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    1.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    2.8448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    3.8852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    2.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    5.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.9207    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
  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
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 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  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
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (168)
1164

>  <Formula> (168)
C18H25N3O2

>  <MolWeight> (168)
315.41

>  <Cat> (168)
S1540

>  <Name> (168)
Saxagliptin (BMS-477118)

>  <Synonyms> (168)
Onglyza,BMS-477118

>  <Target> (168)
DPP

>  <Form> (168)
Free Base

>  <CAS> (168)
361442-04-8

>  <URL> (168)
http://selleckchem.com/products/Saxagliptin(Onglyza).html

$$$$
Sulbactam.cdx
csChFnd80/01112413112D

 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
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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
  7 14  1  6  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (169)
1169

>  <Formula> (169)
C8H11NO5S

>  <MolWeight> (169)
233.24164

>  <Cat> (169)
S1958

>  <Name> (169)
Sulbactam

>  <Synonyms> (169)
CP45899

>  <Target> (169)
Anti-infection

>  <Form> (169)
free base

>  <CAS> (169)
68373-14-8

>  <URL> (169)
http://selleckchem.com/products/sulbactam.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/01112413112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  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
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   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
  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
  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
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 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
 17 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 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (170)
1178

>  <Formula> (170)
C24H36O5

>  <MolWeight> (170)
404.53964

>  <Cat> (170)
S2061

>  <Name> (170)
Lovastatin (MK-803)

>  <Synonyms> (170)
Mevinolin,Mevacor

>  <Target> (170)
Autophagy,HMG-CoA Reductase

>  <Form> (170)
free base

>  <CAS> (170)
75330-75-5

>  <URL> (170)
http://selleckchem.com/products/lovastatin-mevacor.html

$$$$
Tiopronin.cdx
csChFnd80/01112413112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    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
    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
    0.0000    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
    6.0622    1.4000    0.0000 C   0  0  3  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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (171)
1179

>  <Formula> (171)
C5H9NO3S

>  <MolWeight> (171)
163.19486

>  <Cat> (171)
S2062

>  <Name> (171)
Tiopronin

>  <Synonyms> (171)
N/A

>  <Target> (171)
ROS

>  <Form> (171)
free base

>  <CAS> (171)
1953-02-2

>  <URL> (171)
http://selleckchem.com/products/tiopronin-thiola.html

$$$$
Rasagiline mesylate.cdx
csChFnd80/01112413112D

 18 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 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 C   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  1  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3456    6.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    1.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    3.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291    0.3694    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
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (172)
1197

>  <Formula> (172)
C13H17NO3S

>  <MolWeight> (172)
267.34398

>  <Cat> (172)
S2102

>  <Name> (172)
Rasagiline Mesylate

>  <Synonyms> (172)
TVP-1012,(R)-AGN1135 mesylate,TVP1012 mesylate

>  <Target> (172)
MAO

>  <Form> (172)
Mesylate

>  <CAS> (172)
161735-79-1

>  <URL> (172)
http://selleckchem.com/products/rasagiline-mesylate.html

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/01112413112D

 22 22  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
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    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    6.9660    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
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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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
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M  END
>  <Mol_ID> (173)
1206

>  <Formula> (173)
C18H23Cl2NO

>  <MolWeight> (173)
340.28732

>  <Cat> (173)
S2499

>  <Name> (173)
Phenoxybenzamine HCl

>  <Synonyms> (173)
NSC 37448, NCI-c01661

>  <Target> (173)
Adrenergic Receptor

>  <Form> (173)
HCl

>  <CAS> (173)
63-92-3

>  <URL> (173)
http://selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

$$$$
Roxithromycin.cdx
csChFnd80/01112413112D

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 27 33  1  0  0  0  0
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 36 30  1  1  0  0  0
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M  END
>  <Mol_ID> (174)
1208

>  <Formula> (174)
C41H76N2O15

>  <MolWeight> (174)
837.04654

>  <Cat> (174)
S2506

>  <Name> (174)
Roxithromycin

>  <Synonyms> (174)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin,RU-28965

>  <Target> (174)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (174)
free base

>  <CAS> (174)
80214-83-1

>  <URL> (174)
http://selleckchem.com/products/Roxithromycin(Roxl-150).html

$$$$
Sulbactam sodium.cdx
csChFnd80/01112413112D

 18 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
    0.9865    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.7849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3865    3.1849    0.0000 N   0  0  0  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
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  1  8  2  0  0  0  0
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  5 13  2  0  0  0  0
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 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (175)
1210

>  <Formula> (175)
C8H10NNaO5S

>  <MolWeight> (175)
255.22347

>  <Cat> (175)
S2551

>  <Name> (175)
Sulbactam sodium

>  <Synonyms> (175)
Unasyn, CP-45899-2

>  <Target> (175)
¦Â-lactamase

>  <Form> (175)
Sodium  salt

>  <CAS> (175)
69388-84-7

>  <URL> (175)
http://selleckchem.com/products/sulbactam-sodium-unasyn.html

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/01112413112D

 28 29  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
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 20 21  2  0  0  0  0
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M  END
>  <Mol_ID> (176)
1212

>  <Formula> (176)
C19H19N3O6

>  <MolWeight> (176)
385.37066

>  <Cat> (176)
S2721

>  <Name> (176)
Nilvadipine

>  <Synonyms> (176)
ARC029, FR34235,FK235

>  <Target> (176)
Calcium Channel

>  <Form> (176)
free base

>  <CAS> (176)
75530-68-6

>  <URL> (176)
http://selleckchem.com/products/nilvadipine-arc029.html

$$$$
Clevudine.cdx
csChFnd80/01112413112D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    2.4207    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
    2.4207    0.0000    0.0000 C   0  0  0  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
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.6465    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  5  1  6  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
 14 15  1  6  0  0  0
 13 16  1  1  0  0  0
 12 17  1  6  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (177)
1214

>  <Formula> (177)
C10H13FN2O5

>  <MolWeight> (177)
260.2190232

>  <Cat> (177)
S3001

>  <Name> (177)
Clevudine

>  <Synonyms> (177)
Levovir,L-FMAU

>  <Target> (177)
DNA/RNA Synthesis

>  <Form> (177)
free base

>  <CAS> (177)
163252-36-6

>  <URL> (177)
http://selleckchem.com/products/clevudine-levovir.html

$$$$
amoxicillin.cdx
csChFnd80/01112413112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6744    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    4.1963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4058    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2287    3.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4058    4.6289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4412    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    5.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0744    5.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    1.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    5.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    6.3910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1951    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    7.5992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3910    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
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  1  0  0  0
  4 14  1  6  0  0  0
  2 15  2  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
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 19 21  2  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
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (178)
1217

>  <Formula> (178)
C16H19N3O5S

>  <MolWeight> (178)
365.40416

>  <Cat> (178)
S3015

>  <Name> (178)
Amoxicillin

>  <Synonyms> (178)
Amoxycillin

>  <Target> (178)
Antibiotics,Bacterial

>  <Form> (178)
Free Base

>  <CAS> (178)
26787-78-0

>  <URL> (178)
http://selleckchem.com/products/amoxicillin-amoxycillin.html

$$$$
aspirin.cdx
csChFnd80/01112413112D

 13 13  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
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    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  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
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (179)
1218

>  <Formula> (179)
C9H8O4

>  <MolWeight> (179)
180.15742

>  <Cat> (179)
S3017

>  <Name> (179)
Aspirin (NSC 27223)

>  <Synonyms> (179)
Acetylsalicylic acid, ASA

>  <Target> (179)
Autophagy,COX,Mitophagy

>  <Form> (179)
free base

>  <CAS> (179)
50-78-2

>  <URL> (179)
http://selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/01112413112D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    2.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    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
  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
  9 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
 12 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  2  0  0  0  0
 17 23  1  1  0  0  0
 18 24  1  1  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 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  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  1  0  0  0  0
 31 21  1  1  0  0  0
M  END
>  <Mol_ID> (180)
1220

>  <Formula> (180)
C25H35N3O6S

>  <MolWeight> (180)
505.6269

>  <Cat> (180)
S1639

>  <Name> (180)
Amprenavir (VX-478)

>  <Synonyms> (180)
141W94, VX-478, KVX-478

>  <Target> (180)
HIV Protease

>  <Form> (180)
free base

>  <CAS> (180)
161814-49-9

>  <URL> (180)
http://selleckchem.com/products/Amprenavir-(Agenerase).html

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/01112413112D

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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 16 18  1  6  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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M  END
>  <Mol_ID> (181)
1221

>  <Formula> (181)
C29H43N3O8S

>  <MolWeight> (181)
593.73202

>  <Cat> (181)
S1620

>  <Name> (181)
Darunavir Ethanolate

>  <Synonyms> (181)
TMC-114, UIC 94017

>  <Target> (181)
COVID-19,HIV Protease

>  <Form> (181)
Ethanolate

>  <CAS> (181)
635728-49-3

>  <URL> (181)
http://selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

$$$$
BAY 11-7082.cdx
csChFnd80/01112413112D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    1.3984    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.6155    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
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  3  8  2  0  0  0  0
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  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (182)
1225

>  <Formula> (182)
C10H9NO2S

>  <MolWeight> (182)
207.24896

>  <Cat> (182)
S2913

>  <Name> (182)
BAY 11-7082

>  <Synonyms> (182)
BAY 11-7821

>  <Target> (182)
Apoptosis related,DUB,I¦ÊB/IKK

>  <Form> (182)
free base

>  <CAS> (182)
19542-67-7

>  <URL> (182)
http://selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
JNK-IN-8.cdx
csChFnd80/01112413112D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.5000    1.2124    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    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
    6.3000    1.2124    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
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    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
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    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  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
  1  9  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
 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
 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 28  1  0  0  0  0
 23 28  2  0  0  0  0
 19 24  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 12 29  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 31 35  2  0  0  0  0
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 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
>  <Mol_ID> (183)
1261

>  <Formula> (183)
C29H29N7O2

>  <MolWeight> (183)
507.58626

>  <Cat> (183)
S4901

>  <Name> (183)
JNK-IN-8

>  <Synonyms> (183)
JNK Inhibitor XVI

>  <Target> (183)
JNK

>  <Form> (183)
free base

>  <CAS> (183)
1410880-22-6

>  <URL> (183)
http://selleckchem.com/products/jnk-in-8.html

$$$$
JZL184.cdx
csChFnd80/01112413112D

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    6.0638    8.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8490    1.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (184)
1266

>  <Formula> (184)
C27H24N2O9

>  <MolWeight> (184)
520.48746

>  <Cat> (184)
S4904

>  <Name> (184)
JZL184

>  <Synonyms> (184)
N/A

>  <Target> (184)
Lipase

>  <Form> (184)
free base

>  <CAS> (184)
1101854-58-3

>  <URL> (184)
http://selleckchem.com/products/jzl184.html

$$$$
ronidazole.cdx
csChFnd80/01112413112D

 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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  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (185)
1271

>  <Formula> (185)
C6H8N4O4

>  <MolWeight> (185)
200.15212

>  <Cat> (185)
S4062

>  <Name> (185)
Ronidazole

>  <Synonyms> (185)
N/A

>  <Target> (185)
Anti-infection

>  <Form> (185)
free base

>  <CAS> (185)
7681-76-7

>  <URL> (185)
http://selleckchem.com/products/ronidazole.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/01112413112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    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
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    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
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    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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
  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> (186)
1273

>  <Formula> (186)
C21H23N2NaO6S

>  <MolWeight> (186)
454.47189

>  <Cat> (186)
S4042

>  <Name> (186)
Nafcillin Sodium

>  <Synonyms> (186)
CL 8491

>  <Target> (186)
¦Â-lactamase

>  <Form> (186)
sodium Salt

>  <CAS> (186)
7177-50-6

>  <URL> (186)
http://selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/01112413112D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    4.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6110    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    4.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    5.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6972    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
    7.2799    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    3.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    3.0814    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 23  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 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  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 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (187)
1274

>  <Formula> (187)
C20H26O2

>  <MolWeight> (187)
298.41924

>  <Cat> (187)
S4040

>  <Name> (187)
Norethindrone

>  <Synonyms> (187)
Norethisterone

>  <Target> (187)
Others,0

>  <Form> (187)
free base

>  <CAS> (187)
68-22-4

>  <URL> (187)
http://selleckchem.com/products/norethindrone-norethisterone.html

$$$$
Deoxyarbutin.cdx
csChFnd80/01112413112D

 14 15  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  3  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
    7.2620    0.0000    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
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    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
 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
M  END
>  <Mol_ID> (188)
1308

>  <Formula> (188)
C11H14O3

>  <MolWeight> (188)
194.22706

>  <Cat> (188)
S4132

>  <Name> (188)
Deoxyarbutin

>  <Synonyms> (188)
D-arbutin,D-Arb

>  <Target> (188)
Tyrosinase

>  <Form> (188)
free base

>  <CAS> (188)
53936-56-4

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

$$$$
Mezlocillin sodium.cdx
csChFnd80/01112413112D

 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
    9.1514    5.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1472    3.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5505    3.3618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5449    2.3764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5356    3.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5398    5.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1846    1.1268    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5618    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7819    2.7941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4148    1.5520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9934    3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6715    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9598    1.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2048    2.7941    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9934    4.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1729    3.1432    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  1  1  0  0  0  0
  2  6  2  0  0  0  0
  1  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
  7 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  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 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  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 24  1  0  0  0  0
 27 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 24 23  1  1  0  0  0
 25 32  1  6  0  0  0
 31 33  1  6  0  0  0
 30 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (189)
1346

>  <Formula> (189)
C21H24N5NaO8S2

>  <MolWeight> (189)
561.56373

>  <Cat> (189)
S4179

>  <Name> (189)
Mezlocillin Sodium

>  <Synonyms> (189)
N/A

>  <Target> (189)
Antibiotics,Bacterial

>  <Form> (189)
Sodium Salt

>  <CAS> (189)
42057-22-7

>  <URL> (189)
http://selleckchem.com/products/mezlocillin-sodium.html

$$$$
Bergapten.cdx
csChFnd80/01112413112D

 16 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 O   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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    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
    6.0538    4.8927    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
  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
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (190)
1362

>  <Formula> (190)
C12H8O4

>  <MolWeight> (190)
216.18952

>  <Cat> (190)
S4239

>  <Name> (190)
Bergapten

>  <Synonyms> (190)
N/A

>  <Target> (190)
DNA/RNA Synthesis

>  <Form> (190)
free base

>  <CAS> (190)
484-20-8

>  <URL> (190)
http://selleckchem.com/products/bergapten.html

$$$$
dirithromycin.cdx
csChFnd80/01112413112D

 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
    2.4165    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  2  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
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   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
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    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
    7.2578    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  2  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
    8.4702    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5324    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7448    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1697    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1697    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702    0.1827    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    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0200    6.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6676    5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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    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
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 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> (191)
1366

>  <Formula> (191)
C42H78N2O14

>  <MolWeight> (191)
835.07372

>  <Cat> (191)
S4213

>  <Name> (191)
Dirithromycin

>  <Synonyms> (191)
LY-237216, ASE 136,Dynabac

>  <Target> (191)
Antibiotics,Bacterial

>  <Form> (191)
free base

>  <CAS> (191)
62013-04-1

>  <URL> (191)
http://selleckchem.com/products/dirithromycin.html

$$$$
teriflunomide.cdx
csChFnd80/01112413112D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8173    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
  1  7  1  0  0  0  0
  4  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
  7 12  1  0  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
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (192)
1376

>  <Formula> (192)
C12H9F3N2O2

>  <MolWeight> (192)
270.2072696

>  <Cat> (192)
S4169

>  <Name> (192)
Teriflunomide

>  <Synonyms> (192)
A77 1726, HMR-1726

>  <Target> (192)
Dehydrogenase,Immunology & Inflammation related

>  <Form> (192)
free base

>  <CAS> (192)
163451-81-8

>  <URL> (192)
http://selleckchem.com/products/teriflunomide.html

$$$$
Cysteamine HCl.cdx
csChFnd80/01112413112D

  5  3  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
    3.6415    0.0024    0.0000 S   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
    8.5143    0.6732    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
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (193)
1407

>  <Formula> (193)
C2H8ClNS

>  <MolWeight> (193)
113.60962

>  <Cat> (193)
S4206

>  <Name> (193)
Cysteamine HCl

>  <Synonyms> (193)
Mercaptamine

>  <Target> (193)
Antioxidant

>  <Form> (193)
Hydrochloride

>  <CAS> (193)
156-57-0

>  <URL> (193)
http://selleckchem.com/products/cysteamine-hcl.html

$$$$
mevastatin.cdx
csChFnd80/01112413112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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> (194)
1414

>  <Formula> (194)
C23H34O5

>  <MolWeight> (194)
390.51306

>  <Cat> (194)
S4223

>  <Name> (194)
Mevastatin

>  <Synonyms> (194)
ML-236B,Compactin

>  <Target> (194)
HMG-CoA Reductase

>  <Form> (194)
free base

>  <CAS> (194)
73573-88-3

>  <URL> (194)
http://selleckchem.com/products/mevastatin.html

$$$$
Piperacillin Sodium.cdx
csChFnd80/01112413112D

 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
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M  END
>  <Mol_ID> (195)
1422

>  <Formula> (195)
C23H26N5NaO7S

>  <MolWeight> (195)
539.53661

>  <Cat> (195)
S4222

>  <Name> (195)
Piperacillin Sodium

>  <Synonyms> (195)
CL227193,Pipracil

>  <Target> (195)
Antibiotics

>  <Form> (195)
Sodium Salt

>  <CAS> (195)
59703-84-3

>  <URL> (195)
http://selleckchem.com/products/piperacillin-sodium.html

$$$$
S4246.cdx
csChFnd80/01112413112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6501    6.2773    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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  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (196)
1428

>  <Formula> (196)
C9H12ClNR

>  <MolWeight> (196)
169.65128

>  <Cat> (196)
S4246

>  <Name> (196)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (196)
SKF-385 HCl, Parnate,2-PCPA

>  <Target> (196)
MAO

>  <Form> (196)
Hydrochloride

>  <CAS> (196)
1986-47-6

>  <URL> (196)
http://selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Idoxuridine.cdx
csChFnd80/01112413112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.6951    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9075    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    7.4758    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    3.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7749    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6075    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    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  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
  6  8  2  0  0  0  0
  4  9  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 10  3  1  1  0  0  0
M  END
>  <Mol_ID> (197)
1447

>  <Formula> (197)
C9H11IN2O5

>  <MolWeight> (197)
354.09851

>  <Cat> (197)
S1883

>  <Name> (197)
Idoxuridine

>  <Synonyms> (197)
NSC 39661, SKF 14287,5-Iodo-2¡ä-deoxyuridine,5-IUdR,IdUrd

>  <Target> (197)
Antiviral

>  <Form> (197)
free base

>  <CAS> (197)
54-42-2

>  <URL> (197)
http://selleckchem.com/products/idoxuridine.html

$$$$
Rifabutin.cdx
csChFnd80/01112413112D

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9035    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5094   11.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2069   12.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2069   10.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6124    7.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201    7.8109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5460    8.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 50  1  1  0  0  0
  8 51  1  6  0  0  0
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M  END
>  <Mol_ID> (198)
1452

>  <Formula> (198)
C46H62N4O11

>  <MolWeight> (198)
847.00468

>  <Cat> (198)
S1741

>  <Name> (198)
Rifabutin (LM427)

>  <Synonyms> (198)
LM427, Ansamycin

>  <Target> (198)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (198)
free base

>  <CAS> (198)
72559-06-9

>  <URL> (198)
http://selleckchem.com/products/Rifabutin(Mycobutin).html

$$$$
Rifampin.cdx
csChFnd80/01112413112D

 59 63  0  0  0  0  0  0  0  0999 V2000
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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (199)
1453

>  <Formula> (199)
C43H58N4O12

>  <MolWeight> (199)
822.94022

>  <Cat> (199)
S1764

>  <Name> (199)
Rifampin (NSC-113926)

>  <Synonyms> (199)
Rimactane, Rifampicin,NSC-113926

>  <Target> (199)
Antibiotics for Plant Cell Culture,Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (199)
free base

>  <CAS> (199)
13292-46-1

>  <URL> (199)
http://selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Rifapentine.cdx
csChFnd80/01112413112D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (200)
1454

>  <Formula> (200)
C47H64N4O12

>  <MolWeight> (200)
877.03066

>  <Cat> (200)
S1760

>  <Name> (200)
Rifapentine

>  <Synonyms> (200)
MDL473

>  <Target> (200)
DNA/RNA Synthesis

>  <Form> (200)
free base

>  <CAS> (200)
61379-65-5

>  <URL> (200)
http://selleckchem.com/products/Rifapentine(Priftin).html

$$$$
spironolactone.cdx
csChFnd80/01112413112D

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 20 21  1  0  0  0  0
 17 21  1  6  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
  5 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
  8 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 19 32  2  0  0  0  0
M  END
>  <Mol_ID> (201)
1455

>  <Formula> (201)
C24H32O4S

>  <MolWeight> (201)
416.57348

>  <Cat> (201)
S4054

>  <Name> (201)
Spironolactone

>  <Synonyms> (201)
N/A

>  <Target> (201)
Androgen Receptor

>  <Form> (201)
free base

>  <CAS> (201)
52-01-7

>  <URL> (201)
http://selleckchem.com/products/spironolactone.html

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/01112413112D

 36 38  0  0  0  0  0  0  0  0999 V2000
   10.9195    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2263    3.3978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6202    3.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1749    4.5529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1238    5.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6341    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5110    4.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    5.0373    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    6.1025    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    4.7562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6939    3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547    6.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3256    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8639    2.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5171    5.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1447    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    7.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8025    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347    8.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8326    2.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6202    1.8674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 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
  2 25  1  6  0  0  0
  4 26  1  1  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  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  2  0  0  0  0
 29 33  2  0  0  0  0
  3 34  1  1  0  0  0
  3 35  1  6  0  0  0
  8 36  2  0  0  0  0
M  END
>  <Mol_ID> (202)
1463

>  <Formula> (202)
C22H29FN3O9P

>  <MolWeight> (202)
529.4525242

>  <Cat> (202)
S2794

>  <Name> (202)
Sofosbuvir (GS-7977)

>  <Synonyms> (202)
PSI-7977

>  <Target> (202)
DNA/RNA Synthesis,HCV Protease

>  <Form> (202)
free base

>  <CAS> (202)
1190307-88-0

>  <URL> (202)
http://selleckchem.com/products/psi-7977-gs-7977.html

$$$$
Efaproxiral sodium.cdx
csChFnd80/01112413112D

 26 26  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 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    4.2000    0.0000 N   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    4.2000    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
    8.4870    3.5000    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
   10.9119    2.1000    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
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  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
   12.8803    4.9108    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
  1  7  1  0  0  0  0
  3  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
 10 12  2  0  0  0  0
 11 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
 20 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
M  END
>  <Mol_ID> (203)
1464

>  <Formula> (203)
C20H22NNaO4

>  <MolWeight> (203)
363.38275

>  <Cat> (203)
S4263

>  <Name> (203)
Efaproxiral Sodium

>  <Synonyms> (203)
RSR13 Sodium

>  <Target> (203)
ROS

>  <Form> (203)
Sodium salt

>  <CAS> (203)
170787-99-2

>  <URL> (203)
http://selleckchem.com/products/efaproxiral-sodium.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/01112413112D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.9000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2157    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
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  7  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
 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
 10 19  2  0  0  0  0
 14 19  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
 21 25  1  0  0  0  0
 23 20  1  1  0  0  0
 17 20  1  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 32  1  0  0  0  0
 27 32  2  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 26 27  1  0  0  0  0
 13 26  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (204)
1503

>  <Formula> (204)
C24H25ClFN5O3

>  <MolWeight> (204)
485.9384032

>  <Cat> (204)
S1011

>  <Name> (204)
Afatinib (BIBW2992)

>  <Synonyms> (204)
BIBW2992

>  <Target> (204)
Autophagy,EGFR,HER2

>  <Form> (204)
Free Base

>  <CAS> (204)
850140-72-6

>  <URL> (204)
http://selleckchem.com/products/BIBW2992.html

$$$$
Doripenem Hydrate.cdx
csChFnd80/01112413112D

 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
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    2.3422    3.7393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7471    3.7393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    1.3523    2.7494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1107    2.3823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090    3.2293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4376    1.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    1.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9772    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  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
  7 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 16  1  0  0  0  0
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 23 25  2  0  0  0  0
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  8 27  1  0  0  0  0
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 27 29  1  0  0  0  0
  6 30  1  6  0  0  0
M  END
>  <Mol_ID> (205)
1505

>  <Formula> (205)
C15H26N4O7S2

>  <MolWeight> (205)
438.51954

>  <Cat> (205)
S1374

>  <Name> (205)
Doripenem Hydrate

>  <Synonyms> (205)
S-4661

>  <Target> (205)
Antibiotics

>  <Form> (205)
Hydrate

>  <CAS> (205)
364622-82-2

>  <URL> (205)
http://selleckchem.com/products/Doripenem-Hydrate.html

$$$$
Temsirolimus.cdx
csChFnd80/01112413112D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4144   10.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1584   10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.6703    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435   12.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3304    8.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4958    7.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0759    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9867    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8275    6.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  1  1  0  0  0
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 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
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 28 35  2  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
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 54 55  2  0  0  0  0
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M  END
>  <Mol_ID> (206)
1511

>  <Formula> (206)
C56H87NO16

>  <MolWeight> (206)
1030.28708

>  <Cat> (206)
S1044

>  <Name> (206)
Temsirolimus (CCI-779)

>  <Synonyms> (206)
NSC 683864,CCI-779

>  <Target> (206)
Apoptosis related,Autophagy,mTOR

>  <Form> (206)
free base

>  <CAS> (206)
162635-04-3

>  <URL> (206)
http://selleckchem.com/products/Temsirolimus.html

$$$$
Mupirocin .cdx
csChFnd80/01112413112D

 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
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    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8571    4.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2679    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5471    4.4957    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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  1  8  1  1  0  0  0
  5  9  1  6  0  0  0
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 13 14  1  0  0  0  0
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 23 24  1  0  0  0  0
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 29 30  1  0  0  0  0
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 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (207)
1512

>  <Formula> (207)
C26H44O9

>  <MolWeight> (207)
500.62216

>  <Cat> (207)
S4297

>  <Name> (207)
Mupirocin

>  <Synonyms> (207)
BRL-4910A,Pseudomonic acid

>  <Target> (207)
DNA/RNA Synthesis

>  <Form> (207)
free base

>  <CAS> (207)
12650-69-0

>  <URL> (207)
http://selleckchem.com/products/mupirocin.html

$$$$
Nitenpyram.cdx
csChFnd80/01112413112D

 18 18  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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    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
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    0.0000    4.9000    0.0000 Cl  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 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
    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 N   0  3  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    4.8497    4.9000    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
    8.4870    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
  4  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 10 17  1  0  0  0  0
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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (208)
1513

>  <Formula> (208)
C11H15ClN4O2

>  <MolWeight> (208)
270.7154

>  <Cat> (208)
S4422

>  <Name> (208)
Nitenpyram

>  <Synonyms> (208)
Bestguard,Capstar

>  <Target> (208)
AChR,Parasite

>  <Form> (208)
free base

>  <CAS> (208)
150824-47-8

>  <URL> (208)
http://selleckchem.com/products/nitenpyram.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/01112413112D

 44 46  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
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  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
    0.0000    4.8903    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
    2.4207    0.6976    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
    3.6289    0.0000    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
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1160    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1160    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1603    0.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    2.1608    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
  1 11  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  1  0  0  0  0
  8 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 20  1  0  0  0  0
  9 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 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 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 24  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <Mol_ID> (209)
1531

>  <Formula> (209)
C32H34O10

>  <MolWeight> (209)
578.60636

>  <Cat> (209)
S2303

>  <Name> (209)
Gossypol Acetate

>  <Synonyms> (209)
Gossypol Acetic acid, Pogosin, AT101

>  <Target> (209)
Dehydrogenase

>  <Form> (209)
Acetate

>  <CAS> (209)
12542-36-8

>  <URL> (209)
https://www.selleckchem.com/products/gossypol-acetate.html

$$$$
Cefotaxime sodium.cdx
csChFnd80/01112413112D

 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
   14.6054    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0791   10.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3834    6.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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> (210)
1543

>  <Formula> (210)
C16H16N5NaO7S2

>  <MolWeight> (210)
477.44731

>  <Cat> (210)
S4517

>  <Name> (210)
Cefotaxime sodium

>  <Synonyms> (210)
HR-756

>  <Target> (210)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial

>  <Form> (210)
Sodium Salt

>  <CAS> (210)
64485-93-4

>  <URL> (210)
http://selleckchem.com/products/cefotaxime-sodium.html

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/01112413112D

 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> (211)
1552

>  <Formula> (211)
C34H36MgN6O6S2

>  <MolWeight> (211)
713.12124

>  <Cat> (211)
S1743

>  <Name> (211)
Esomeprazole magnesium

>  <Synonyms> (211)
NEXIUM

>  <Target> (211)
ATPase,Proton Pump

>  <Form> (211)
Magnesium salt

>  <CAS> (211)
161973-10-0

>  <URL> (211)
http://selleckchem.com/products/nexium-esomeprazole-magnesium.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/01112413112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    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  2  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  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  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  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 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
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (212)
1570

>  <Formula> (212)
C16H14F2N3NaO4S

>  <MolWeight> (212)
405.3516364

>  <Cat> (212)
S4538

>  <Name> (212)
Pantoprazole sodium

>  <Synonyms> (212)
SKF96022 sodium, BY-1023 sodium

>  <Target> (212)
ATPase,Proton Pump

>  <Form> (212)
Free Base

>  <CAS> (212)
138786-67-1

>  <URL> (212)
http://selleckchem.com/products/pantoprazole-sodium.html

$$$$
S4594 Cephalothin.cdx
csChFnd80/01112413112D

 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> (213)
1584

>  <Formula> (213)
C16H15N2NaO6S2

>  <MolWeight> (213)
418.41987

>  <Cat> (213)
S4594

>  <Name> (213)
Cephalothin sodium

>  <Synonyms> (213)
Cefalotin sodium, Sodium cephalotin

>  <Target> (213)
Antibiotics,Antibiotics for Mammalian Cell Culture,Bacterial

>  <Form> (213)
sodium

>  <CAS> (213)
58-71-9

>  <URL> (213)
http://selleckchem.com/products/cephalothin.html

$$$$
Urethane.cdx
csChFnd80/01112413112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    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
    3.6373    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
    1.2124    2.1000    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
  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
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (214)
1588

>  <Formula> (214)
C3H7NO2

>  <MolWeight> (214)
89.09318

>  <Cat> (214)
S4544

>  <Name> (214)
Urethane

>  <Synonyms> (214)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (214)
Bacterial

>  <Form> (214)
free base

>  <CAS> (214)
51-79-6

>  <URL> (214)
http://selleckchem.com/products/urethane.html

$$$$
S4596 Cefixime.cdx
csChFnd80/01112413112D

 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
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 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> (215)
1590

>  <Formula> (215)
C16H15N5O7S2

>  <MolWeight> (215)
453.4496

>  <Cat> (215)
S4596

>  <Name> (215)
Cefixime

>  <Synonyms> (215)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (215)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <Form> (215)
free base

>  <CAS> (215)
79350-37-1

>  <URL> (215)
http://selleckchem.com/products/cefixime.html

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/01112413112D

 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
    9.6351    6.2405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   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> (216)
1591

>  <Formula> (216)
C14H13N8NaO4S3

>  <MolWeight> (216)
476.48899

>  <Cat> (216)
S4595

>  <Name> (216)
Cefazolin Sodium

>  <Synonyms> (216)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (216)
Antibiotics,Bacterial

>  <Form> (216)
sodium

>  <CAS> (216)
27164-46-1

>  <URL> (216)
http://selleckchem.com/products/cefazolin-sodium.html

$$$$
S4586 4-Chloro-DL-phenylalanine.cdx
csChFnd80/01112413112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0591    2.1227    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2715    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    2.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    0.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    4.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    2.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    2.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    0.0145    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 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  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 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> (217)
1594

>  <Formula> (217)
C9H10ClNO2

>  <MolWeight> (217)
199.6342

>  <Cat> (217)
S4586

>  <Name> (217)
4-Chloro-DL-phenylalanine

>  <Synonyms> (217)
Fenclonine, PCPA, CP-10188

>  <Target> (217)
Hydroxylase

>  <Form> (217)
Free Base

>  <CAS> (217)
7424-00-2

>  <URL> (217)
http://selleckchem.com/products/4-chloro-dl-phenylalanine.html

$$$$
Cefuroxime sodium.cdx
csChFnd80/01112413112D

 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> (218)
1599

>  <Formula> (218)
C16H15N4NaO8S

>  <MolWeight> (218)
446.36707

>  <Cat> (218)
S4620

>  <Name> (218)
Cefuroxime sodium

>  <Synonyms> (218)
N/A

>  <Target> (218)
¦Â-lactamase

>  <Form> (218)
sodium

>  <CAS> (218)
56238-63-2

>  <URL> (218)
http://selleckchem.com/products/cefuroxime-sodium.html

$$$$
S4625 Alcaftadine.cdx
csChFnd80/01112413112D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3905    6.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    7.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    5.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1269    6.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9377    6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    4.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    7.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    8.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997   10.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4088    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145    5.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386    7.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    5.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5656    7.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  3  2  0  0  0  0
  6  4  1  0  0  0  0
 13  5  1  0  0  0  0
  6  5  2  0  0  0  0
 11  7  2  0  0  0  0
 19  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 12  9  1  0  0  0  0
 10 17  1  0  0  0  0
 20 10  1  0  0  0  0
 10 18  1  0  0  0  0
 21 11  1  0  0  0  0
 12 11  1  0  0  0  0
 16 13  2  0  0  0  0
 18 14  1  0  0  0  0
 17 15  1  0  0  0  0
 22 19  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
>  <Mol_ID> (219)
1602

>  <Formula> (219)
C19H21N3O

>  <MolWeight> (219)
307.38954

>  <Cat> (219)
S4625

>  <Name> (219)
Alcaftadine

>  <Synonyms> (219)
Lastacaft, R89674

>  <Target> (219)
Histamine Receptor

>  <Form> (219)
free base

>  <CAS> (219)
147084-10-4

>  <URL> (219)
http://selleckchem.com/products/alcaftadine.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/01112413112D

 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
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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  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
 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
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 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> (220)
1611

>  <Formula> (220)
C16H13N3O3

>  <MolWeight> (220)
295.29272

>  <Cat> (220)
S4610

>  <Name> (220)
Mebendazole

>  <Synonyms> (220)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (220)
Parasite

>  <Form> (220)
free base

>  <CAS> (220)
31431-39-7

>  <URL> (220)
http://selleckchem.com/products/mebendazole.html

$$$$
S4638 Desogestrel.cdx
csChFnd80/01112413112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.0611    4.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0611    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4034    4.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7964    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    2.1117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4034    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1768    3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    5.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    6.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8415    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3163    4.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    2.1117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    1.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    3.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    1.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    3.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    5.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0738    5.4398    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  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  6  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
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
 10 14  2  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  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 21  1  0  0  0  0
  3 26  1  6  0  0  0
 26 27  3  0  0  0  0
M  END
>  <Mol_ID> (221)
1615

>  <Formula> (221)
C22H30O

>  <MolWeight> (221)
310.473

>  <Cat> (221)
S4638

>  <Name> (221)
Desogestrel

>  <Synonyms> (221)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (221)
Estrogen/progestogen Receptor

>  <Form> (221)
free base

>  <CAS> (221)
54024-22-5

>  <URL> (221)
http://selleckchem.com/products/desogestrel.html

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/01112413112D

 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
    8.7848   15.2973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7848   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   16.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949   12.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   11.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346   13.8973    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2470   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1848   16.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426   15.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   16.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0802   14.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8661    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0785    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  2  0  0  0  0
  4  5  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  2  1  0  0  0  0
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 12 13  1  0  0  0  0
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 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
 18 19  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
  1 22  1  6  0  0  0
  9 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
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 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 31 34  1  0  0  0  0
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 51 52  1  0  0  0  0
 52 48  1  0  0  0  0
 52 53  1  0  0  0  0
 45 54  2  0  0  0  0
 45 55  1  0  0  0  0
 35 56  1  6  0  0  0
 43 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 58 60  2  0  0  0  0
 58 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 61 64  1  0  0  0  0
 64 65  2  0  0  0  0
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 67 61  2  0  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Mol_ID> (222)
1619

>  <Formula> (222)
C32H35ClN18O10S6

>  <MolWeight> (222)
1059.5779

>  <Cat> (222)
S4647

>  <Name> (222)
Cefmenoxime hydrochloride

>  <Synonyms> (222)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (222)
Antibiotics,Bacterial

>  <Form> (222)
hydrochloride

>  <CAS> (222)
75738-58-8

>  <URL> (222)
http://selleckchem.com/products/cefmenoxime-hydrochloride.html

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/01112413112D

  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> (223)
1627

>  <Formula> (223)
C2H5NO2

>  <MolWeight> (223)
75.0666

>  <Cat> (223)
S4602

>  <Name> (223)
Acetohydroxamic acid

>  <Synonyms> (223)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat,AHA

>  <Target> (223)
Bacterial

>  <Form> (223)
free base

>  <CAS> (223)
546-88-3

>  <URL> (223)
http://selleckchem.com/products/acetohydroxamic-acid.html

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/01112413112D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6325    4.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645    4.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1890    3.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    5.4101    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0645    3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497    2.8013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3831    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4200    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2171    3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
 16  1  1  0  0  0  0
  2 10  1  0  0  0  0
  7  2  1  0  0  0  0
  5  2  2  0  0  0  0
  3  7  2  0  0  0  0
 12  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  5 15  1  0  0  0  0
  6  5  1  0  0  0  0
 11  8  1  0  0  0  0
 19  8  2  0  0  0  0
 18  9  2  0  0  0  0
 22  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 20 17  2  0  0  0  0
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 21 18  1  0  0  0  0
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 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  END
>  <Mol_ID> (224)
1646

>  <Formula> (224)
C20H21ClFNO3S

>  <MolWeight> (224)
409.9020432

>  <Cat> (224)
S4637

>  <Name> (224)
Prasugrel Hydrochloride

>  <Synonyms> (224)
Prasugrel HCl, LY640315,PCR 4099 Hydrochloride

>  <Target> (224)
P2 Receptor

>  <Form> (224)
hydrochloride

>  <CAS> (224)
389574-19-0

>  <URL> (224)
http://selleckchem.com/products/prasugrel-hydrochloride.html

$$$$
Tazobactam.cdx
csChFnd80/01112413112D

 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> (225)
1662

>  <Formula> (225)
C10H12N4O5S

>  <MolWeight> (225)
300.29108

>  <Cat> (225)
S3077

>  <Name> (225)
Tazobactam

>  <Synonyms> (225)
Tazobactam acid, Tazobactamum

>  <Target> (225)
Selection Antibiotics for Transfected Cell,¦Â-lactamase

>  <Form> (225)
free base

>  <CAS> (225)
89786-04-9

>  <URL> (225)
http://selleckchem.com/products/tazobactam.html

$$$$
Pantoprazole.cdx
csChFnd80/01112413112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (226)
1679

>  <Formula> (226)
C16H15F2N3O4S

>  <MolWeight> (226)
383.3698064

>  <Cat> (226)
S2105

>  <Name> (226)
Pantoprazole

>  <Synonyms> (226)
SKFSKF96022, BY-1023

>  <Target> (226)
ATPase,Proton Pump

>  <Form> (226)
free base

>  <CAS> (226)
102625-70-7

>  <URL> (226)
http://selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4747 Jervine.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (227)
1692

>  <Formula> (227)
C27H39NO3

>  <MolWeight> (227)
425.60346

>  <Cat> (227)
S4747

>  <Name> (227)
Jervine

>  <Synonyms> (227)
11-Ketocyclopamine

>  <Target> (227)
Hedgehog/Smoothened

>  <Form> (227)
free base

>  <CAS> (227)
469-59-0

>  <URL> (227)
http://selleckchem.com/products/jervine.html

$$$$
S1499 Cefaclor.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (228)
1708

>  <Formula> (228)
C15H16ClN3O5S

>  <MolWeight> (228)
385.82264

>  <Cat> (228)
S1499

>  <Name> (228)
Cefaclor

>  <Synonyms> (228)
Cefachlor, Cefaclorum

>  <Target> (228)
Antibiotics

>  <Form> (228)
monohydrate

>  <CAS> (228)
70356-03-5

>  <URL> (228)
http://selleckchem.com/products/Cefaclor-(Ceclor).html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (229)
1712

>  <Formula> (229)
C29H36O6

>  <MolWeight> (229)
480.59254

>  <Cat> (229)
S3608

>  <Name> (229)
Demethylzeylasteral (T-96)

>  <Synonyms> (229)
N/A

>  <Target> (229)
Immunology & Inflammation related

>  <Form> (229)
free base

>  <CAS> (229)
107316-88-1

>  <URL> (229)
http://selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/01112413112D

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    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
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   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
    7.2192    3.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   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> (230)
1715

>  <Formula> (230)
C45H76N2O15

>  <MolWeight> (230)
885.08934

>  <Cat> (230)
S3618

>  <Name> (230)
Acetylspiramycin (ASPM)

>  <Synonyms> (230)
Spiramycin II, Foromacidin B

>  <Target> (230)
Anti-infection

>  <Form> (230)
free base

>  <CAS> (230)
24916-51-6

>  <URL> (230)
http://selleckchem.com/products/acetylspiramycin.html

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/01112413112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    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
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (231)
1718

>  <Formula> (231)
C6H7NO2

>  <MolWeight> (231)
125.12528

>  <Cat> (231)
S3692

>  <Name> (231)
N-Ethylmaleimide (NEM)

>  <Synonyms> (231)
N/A

>  <Target> (231)
Cysteine Protease,DUB

>  <Form> (231)
free base

>  <CAS> (231)
128-53-0

>  <URL> (231)
http://selleckchem.com/products/n-ethylmaleimide-nem.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/01112413112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (232)
1733

>  <Formula> (232)
C15H18O2

>  <MolWeight> (232)
230.30222

>  <Cat> (232)
S3615

>  <Name> (232)
Dehydrocostus Lactone

>  <Synonyms> (232)
N/A

>  <Target> (232)
I¦ÊB/IKK

>  <Form> (232)
free base

>  <CAS> (232)
477-43-0

>  <URL> (232)
http://selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/01112413112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (233)
1736

>  <Formula> (233)
C10H13N5O3

>  <MolWeight> (233)
251.24192

>  <Cat> (233)
S3610

>  <Name> (233)
Cordycepin

>  <Synonyms> (233)
3'-Deoxyadenosine

>  <Target> (233)
MMP

>  <Form> (233)
free base

>  <CAS> (233)
73-03-0

>  <URL> (233)
http://selleckchem.com/products/cordycepin.html

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/01112413112D

 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> (234)
1745

>  <Formula> (234)
C7H10N3NaO6S

>  <MolWeight> (234)
287.22557

>  <Cat> (234)
S3732

>  <Name> (234)
Avibactam sodium

>  <Synonyms> (234)
AVE-1330A, NXL104

>  <Target> (234)
¦Â-lactamase

>  <Form> (234)
sodium salt

>  <CAS> (234)
1192491-61-4

>  <URL> (234)
http://selleckchem.com/products/avibactam-sodium.html

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/01112413112D

  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> (235)
1751

>  <Formula> (235)
C3H5NO4

>  <MolWeight> (235)
119.0761

>  <Cat> (235)
S3652

>  <Name> (235)
3-Nitropropionic acid

>  <Synonyms> (235)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (235)
Dehydrogenase

>  <Form> (235)
free base

>  <CAS> (235)
504-88-1

>  <URL> (235)
http://selleckchem.com/products/3-nitropropionic-acid.html

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/01112413112D

 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
 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
 16 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 22  1  0  0  0  0
 16 21  1  0  0  0  0
 15 20  1  0  0  0  0
 14 15  1  0  0  0  0
  5 14  1  0  0  0  0
 10 26  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  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 36  1  0  0  0  0
 31 36  2  0  0  0  0
 30 31  1  0  0  0  0
 30 37  1  6  0  0  0
 27 28  1  0  0  0  0
  9 27  1  6  0  0  0
  8 38  1  1  0  0  0
M  END
>  <Mol_ID> (236)
1753

>  <Formula> (236)
C18H16N6Na2O8S3

>  <MolWeight> (236)
586.52958

>  <Cat> (236)
S3672

>  <Name> (236)
Cefonicid sodium

>  <Synonyms> (236)
Monocid sodium

>  <Target> (236)
Antibiotics,Bacterial

>  <Form> (236)
disodium salt

>  <CAS> (236)
61270-78-8

>  <URL> (236)
http://selleckchem.com/products/cefonicid-sodium.html

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/01112413112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    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  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
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (237)
1758

>  <Formula> (237)
C11H14ClN

>  <MolWeight> (237)
195.68856

>  <Cat> (237)
S3690

>  <Name> (237)
Pargyline hydrochloride

>  <Synonyms> (237)
Pargylamine hydrochloride

>  <Target> (237)
MAO

>  <Form> (237)
hydrochloride

>  <CAS> (237)
306-07-0

>  <URL> (237)
http://selleckchem.com/products/pargyline-hydrochloride.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/01112413112D

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7224    4.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    2.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1527    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375    4.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5014    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0906    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2436    6.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014    3.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    1.4864    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 28  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 29  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  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
 22 23  1  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
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (238)
1762

>  <Formula> (238)
C25H32O2

>  <MolWeight> (238)
364.52038

>  <Cat> (238)
S3671

>  <Name> (238)
Quinestrol

>  <Synonyms> (238)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (238)
Estrogen/progestogen Receptor

>  <Form> (238)
free base

>  <CAS> (238)
152-43-2

>  <URL> (238)
http://selleckchem.com/products/quinestrol.html

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/01112413112D

 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> (239)
1779

>  <Formula> (239)
C19H28Cl2N6O6S2

>  <MolWeight> (239)
571.49822

>  <Cat> (239)
S3655

>  <Name> (239)
Cefepime Dihydrochloride Monohydrate

>  <Synonyms> (239)
N/A

>  <Target> (239)
Bacterial

>  <Form> (239)
dihydrochloride hydrate

>  <CAS> (239)
123171-59-5

>  <URL> (239)
http://selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

$$$$
S3719 Topiroxostat.cdx
csChFnd80/01112413112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.1727    3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5702    3.7611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9229    2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433    1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263    1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3205    2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6239    2.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8331    0.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    3.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    1.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  1  5  2  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
  6 11  1  0  0  0  0
  3  8  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
 12 17  2  0  0  0  0
 18 19  3  0  0  0  0
 12 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5  4  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (240)
1793

>  <Formula> (240)
C13H8N6

>  <MolWeight> (240)
248.24282

>  <Cat> (240)
S3719

>  <Name> (240)
Topiroxostat

>  <Synonyms> (240)
N/A

>  <Target> (240)
P450 (e.g. CYP17),Xanthine Oxidase

>  <Form> (240)
free base

>  <CAS> (240)
577778-58-6

>  <URL> (240)
http://selleckchem.com/products/topiroxostat.html

$$$$
S3712 Tulathromycin A.cdx
csChFnd80/01112413112D

 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> (241)
1809

>  <Formula> (241)
C41H79N3O12

>  <MolWeight> (241)
806.07886

>  <Cat> (241)
S3712

>  <Name> (241)
Tulathromycin A

>  <Synonyms> (241)
N/A

>  <Target> (241)
Bacterial

>  <Form> (241)
free base

>  <CAS> (241)
217500-96-4

>  <URL> (241)
http://selleckchem.com/products/tulathromycin-a.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/01112413112D

 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> (242)
1810

>  <Formula> (242)
C6H14ClNO5

>  <MolWeight> (242)
215.63206

>  <Cat> (242)
S3694

>  <Name> (242)
Glucosamine hydrochloride

>  <Synonyms> (242)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (242)
Others

>  <Form> (242)
hydrochloride

>  <CAS> (242)
66-84-2

>  <URL> (242)
http://selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/01112413112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.9000    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
    4.2000    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
    2.8000    2.4249    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 O   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
    8.4000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   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
  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
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (243)
1827

>  <Formula> (243)
C9H9BrO2

>  <MolWeight> (243)
229.07056

>  <Cat> (243)
S3678

>  <Name> (243)
PTP Inhibitor II

>  <Synonyms> (243)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Target> (243)
phosphatase

>  <Form> (243)
free base

>  <CAS> (243)
2632-13-5

>  <URL> (243)
http://selleckchem.com/products/ptp-inhibitor-2.html

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/01112413112D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953    2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0067    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  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  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  1  0  0  0  0
  9 18  1  1  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (244)
1839

>  <Formula> (244)
C15H24O

>  <MolWeight> (244)
220.35046

>  <Cat> (244)
S3983

>  <Name> (244)
Caryophyllene oxide

>  <Synonyms> (244)
N/A

>  <Target> (244)
Others

>  <Form> (244)
free base

>  <CAS> (244)
1139-30-6

>  <URL> (244)
http://selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/01112413112D

 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> (245)
1857

>  <Formula> (245)
C15H20O2

>  <MolWeight> (245)
232.3181

>  <Cat> (245)
S3829

>  <Name> (245)
Isoalantolactone

>  <Synonyms> (245)
N/A

>  <Target> (245)
Apoptosis related,Fungal

>  <CAS> (245)
470-17-7

>  <URL> (245)
http://selleckchem.com/products/isoalantolactone.html

$$$$
S3784 Obacunone.cdx
csChFnd80/01112413112D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    5.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    9.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    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  1  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  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 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
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (246)
1883

>  <Formula> (246)
C26H30O7

>  <MolWeight> (246)
454.5122

>  <Cat> (246)
S3784

>  <Name> (246)
Obacunone (AI3-37934)

>  <Synonyms> (246)
CCRIS 8657

>  <Target> (246)
Aromatase,Nrf2

>  <Form> (246)
free base

>  <CAS> (246)
751-03-1

>  <URL> (246)
http://selleckchem.com/products/obacunone.html

$$$$
S3787 Picroside I.cdx
csChFnd80/01112413112D

 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
   12.1282    2.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6991    3.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9297    1.4027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3441    1.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4894    1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (247)
1885

>  <Formula> (247)
C24H28O11

>  <MolWeight> (247)
492.47252

>  <Cat> (247)
S3787

>  <Name> (247)
Picroside I

>  <Synonyms> (247)
6'-Cinnamoylcatalpol

>  <Target> (247)
Anti-infection

>  <Form> (247)
free base

>  <CAS> (247)
27409-30-9

>  <URL> (247)
http://selleckchem.com/products/picroside-i.html

$$$$
S3757 2'-Deoxyinosine.cdx
csChFnd80/01112413112D

 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> (248)
1896

>  <Formula> (248)
C10H12N4O4

>  <MolWeight> (248)
252.22668

>  <Cat> (248)
S3757

>  <Name> (248)
2'-Deoxyinosine

>  <Synonyms> (248)
Guanine deoxyriboside, Deoxyinosine

>  <Target> (248)
Others

>  <Form> (248)
free base

>  <CAS> (248)
890-38-0

>  <URL> (248)
http://selleckchem.com/products/2-deoxyinosine.html

$$$$
S4766 Gibberellic acid.cdx
csChFnd80/01112413112D

 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
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  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
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  6  8  1  0  0  0  0
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  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> (249)
1901

>  <Formula> (249)
C19H22O6

>  <MolWeight> (249)
346.37438

>  <Cat> (249)
S4766

>  <Name> (249)
Gibberellic acid

>  <Synonyms> (249)
Gibberellin, Gibberellin A3, GA3

>  <Target> (249)
Others

>  <Form> (249)
free base

>  <CAS> (249)
77-06-5

>  <URL> (249)
http://selleckchem.com/products/gibberellic-acid.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/01112413112D

  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> (250)
1904

>  <Formula> (250)
C3H6N2O2

>  <MolWeight> (250)
102.09194

>  <Cat> (250)
S3945

>  <Name> (250)
L-Cycloserine

>  <Synonyms> (250)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (250)
Transferase

>  <Form> (250)
free base

>  <CAS> (250)
339-72-0

>  <URL> (250)
http://selleckchem.com/products/l-cycloserine.html

$$$$
S3889 Arteether.cdx
csChFnd80/01112413112D

 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
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    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
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    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
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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  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
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  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> (251)
1912

>  <Formula> (251)
C17H28O5

>  <MolWeight> (251)
312.40122

>  <Cat> (251)
S3889

>  <Name> (251)
Arteether

>  <Synonyms> (251)
N/A

>  <Target> (251)
Parasite

>  <Form> (251)
free base

>  <CAS> (251)
75887-54-6

>  <URL> (251)
http://selleckchem.com/products/arteether.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/01112413112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    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  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
  2 18  1  1  0  0  0
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  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
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  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (252)
1915

>  <Formula> (252)
C15H22O2

>  <MolWeight> (252)
234.33398

>  <Cat> (252)
S3874

>  <Name> (252)
Curcumenol

>  <Synonyms> (252)
N/A

>  <Target> (252)
NF-¦ÊB,P450 (e.g. CYP17)

>  <Form> (252)
free base

>  <CAS> (252)
19431-84-6

>  <URL> (252)
http://selleckchem.com/products/curcumenol.html

$$$$
S3847 Panaxatriol.cdx
csChFnd80/01112413112D

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.0432    3.4839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1653    4.1465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8036    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0432    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1492    5.5891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4691    3.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6334    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875    5.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5011    6.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9951    6.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 28 33  1  0  0  0  0
 29 31  1  0  0  0  0
 19 37  1  1  0  0  0
 12 38  1  6  0  0  0
M  END
>  <Mol_ID> (253)
1929

>  <Formula> (253)
C30H52O4

>  <MolWeight> (253)
476.73148

>  <Cat> (253)
S3847

>  <Name> (253)
Panaxatriol

>  <Synonyms> (253)
N/A

>  <Target> (253)
Others

>  <Form> (253)
free base

>  <CAS> (253)
32791-84-7

>  <URL> (253)
http://selleckchem.com/products/panaxatriol.html

$$$$
S3781 Ginkgolide C.cdx
csChFnd80/01112413112D

 32 37  0  0  0  0  0  0  0  0999 V2000
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   10.6277    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0379    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  1  7  1  6  0  0  0
  1 15  1  0  0  0  0
  4  2  1  0  0  0  0
  2 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4 20  1  1  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  6 22  1  1  0  0  0
  6  7  1  0  0  0  0
  7 25  1  1  0  0  0
  8 18  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 14 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  6  0  0  0
 12 13  1  0  0  0  0
 13 24  2  0  0  0  0
 13 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  6  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (254)
1935

>  <Formula> (254)
C20H24O11

>  <MolWeight> (254)
440.39796

>  <Cat> (254)
S3781

>  <Name> (254)
Ginkgolide C

>  <Synonyms> (254)
BN-52022

>  <Target> (254)
MMP

>  <Form> (254)
free base

>  <CAS> (254)
15291-76-6

>  <URL> (254)
http://selleckchem.com/products/ginkgolide-c.html

$$$$
S3797 Helicide.cdx
csChFnd80/01112413112D

 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> (255)
1942

>  <Formula> (255)
C13H16O7

>  <MolWeight> (255)
284.26194

>  <Cat> (255)
S3797

>  <Name> (255)
Helicide

>  <Synonyms> (255)
4-formylphenyl-O-¦Â-d-allopyranoside

>  <Target> (255)
Others

>  <Form> (255)
free base

>  <CAS> (255)
80154-34-3

>  <URL> (255)
http://selleckchem.com/products/helicide.html

$$$$
S3765 Picroside II.cdx
csChFnd80/01112413112D

 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
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   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> (256)
1947

>  <Formula> (256)
C23H28O13

>  <MolWeight> (256)
512.46062

>  <Cat> (256)
S3765

>  <Name> (256)
Picroside II

>  <Synonyms> (256)
6-Vanilloylcatalpol, Vanilloyl catalpol

>  <Target> (256)
Immunology & Inflammation related

>  <Form> (256)
free base

>  <CAS> (256)
39012-20-9

>  <URL> (256)
http://selleckchem.com/products/picroside-ii.html

$$$$
IPA-3.cdx
csChFnd80/01112413112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.1001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1002    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
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2003    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
    4.8499    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  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  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 23  1  0  0  0  0
 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (257)
1970

>  <Formula> (257)
C20H14O2S2

>  <MolWeight> (257)
350.45396

>  <Cat> (257)
S7093

>  <Name> (257)
IPA-3

>  <Synonyms> (257)
N/A

>  <Target> (257)
PAK

>  <Form> (257)
free base

>  <CAS> (257)
42521-82-4

>  <URL> (257)
http://selleckchem.com/products/ipa-3.html

$$$$
PD168393.cdx
csChFnd80/01112413112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8927    0.0000 C   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
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    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.7976    0.0000 Br  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
  2 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  2  0  0  0  0
  7 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
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (258)
1973

>  <Formula> (258)
C17H13BrN4O

>  <MolWeight> (258)
369.21532

>  <Cat> (258)
S7039

>  <Name> (258)
PD168393

>  <Synonyms> (258)
N/A

>  <Target> (258)
EGFR

>  <Form> (258)
free base

>  <CAS> (258)
194423-15-9

>  <URL> (258)
http://selleckchem.com/products/pd168393.html

$$$$
EPZ004777.cdx
csChFnd80/01112413112D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.4479    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    4.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    3.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    4.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    4.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    5.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1409    4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995    6.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8253    7.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2667    5.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6017    5.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4153    6.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5831    7.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2552    6.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0453    3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3326    9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3211   10.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1725    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5507    8.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7574    9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7459   10.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5277   11.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   12.6798    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  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
  9 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
  4 16  2  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
 18 20  1  0  0  0  0
 20 21  1  0  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
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 19  1  1  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 28  1  0  0  0  0
 31 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 32  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (259)
1979

>  <Formula> (259)
C28H41N7O4

>  <MolWeight> (259)
539.66964

>  <Cat> (259)
S7353

>  <Name> (259)
EPZ004777

>  <Synonyms> (259)
N/A

>  <Target> (259)
Apoptosis related,DOT1,Histone Methyltransferase

>  <Form> (259)
free base

>  <CAS> (259)
1338466-77-5

>  <URL> (259)
http://selleckchem.com/products/epz004777.html

$$$$
CNX-2006.cdx
csChFnd80/01112413112D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.6976    0.0000 O   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
   10.9035    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4741    2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0346    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2428    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4510    2.5052    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
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 12 24  1  0  0  0  0
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 29 24  1  0  0  0  0
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 30 31  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (260)
1998

>  <Formula> (260)
C26H27F4N7O2

>  <MolWeight> (260)
545.5318928

>  <Cat> (260)
S7206

>  <Name> (260)
CNX-2006

>  <Synonyms> (260)
N/A

>  <Target> (260)
EGFR

>  <Form> (260)
free base

>  <CAS> (260)
1375465-09-0

>  <URL> (260)
http://selleckchem.com/products/cnx-2006.html

$$$$
S3908 4'-Demethylpodophyllotoxin.cdx
csChFnd80/01112413112D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.8013    5.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5874    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    6.3236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7754    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    7.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3627    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    8.4107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3519    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5622    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    9.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1923    4.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    9.0969    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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  1  4  1  6  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
  3 30  1  1  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  2  0  0  0  0
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  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
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 10 18  1  0  0  0  0
 11 19  1  6  0  0  0
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 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 17 22  1  0  0  0  0
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 20 25  1  0  0  0  0
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 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (261)
2010

>  <Formula> (261)
C21H20O8

>  <MolWeight> (261)
400.3787

>  <Cat> (261)
S3908

>  <Name> (261)
4'-Demethylpodophyllotoxin

>  <Synonyms> (261)
N/A

>  <Target> (261)
Others

>  <Form> (261)
free base

>  <CAS> (261)
40505-27-9

>  <URL> (261)
http://selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3909 Catalpol.cdx
csChFnd80/01112413112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 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> (262)
2011

>  <Formula> (262)
C15H22O10

>  <MolWeight> (262)
362.32918

>  <Cat> (262)
S3909

>  <Name> (262)
Catalpol

>  <Synonyms> (262)
Catalpinoside, Digitalis purpurea L

>  <Target> (262)
Others

>  <Form> (262)
free base

>  <CAS> (262)
2415-24-9

>  <URL> (262)
http://selleckchem.com/products/catalpol.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/01112413112D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.8927    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
  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  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 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
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (263)
2016

>  <Formula> (263)
C21H20O8

>  <MolWeight> (263)
400.3787

>  <Cat> (263)
S2254

>  <Name> (263)
4-Demethylepipodophyllotoxin(NSC-122819,VM-26)

>  <Synonyms> (263)
DMEP

>  <Target> (263)
Microtubule Associated

>  <Form> (263)
free base

>  <CAS> (263)
6559-91-7

>  <URL> (263)
http://selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3894 Cycloastragenol.cdx
csChFnd80/01112413112D

 38 43  0  0  0  0  0  0  0  0999 V2000
    1.2084    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4209    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6332    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    1.3995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.4995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8457    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    4.1995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2707    5.5995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0582    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    5.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6021    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4250    4.8995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6021    6.0320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2357    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8805    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3406    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8202    4.8995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    4.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2761    7.9910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5453    7.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4998    8.4238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8207    9.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4466    9.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8894    8.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0597    9.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7192    6.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2790    8.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    4.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544    6.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120    8.3057    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
  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
  4  7  1  0  0  0  0
  7  8  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
  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
 12 18  1  1  0  0  0
  2 19  1  1  0  0  0
  7 20  1  6  0  0  0
 11 21  1  6  0  0  0
 16 22  1  1  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 10 25  1  1  0  0  0
  5 25  1  1  0  0  0
 17 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 26  1  0  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
  4 35  1  6  0  0  0
  9 36  1  1  0  0  0
 17 37  1  6  0  0  0
 26 38  1  1  0  0  0
M  END
>  <Mol_ID> (264)
2034

>  <Formula> (264)
C30H50O5

>  <MolWeight> (264)
490.715

>  <Cat> (264)
S3894

>  <Name> (264)
Cycloastragenol

>  <Synonyms> (264)
CAG, TA-65, Cyclogalegigenin, Astramembrangenin

>  <Target> (264)
Telomerase

>  <Form> (264)
free base

>  <CAS> (264)
84605-18-5

>  <URL> (264)
http://selleckchem.com/products/cycloastragenol.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/01112413112D

 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
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (265)
2037

>  <Formula> (265)
C21H24O6

>  <MolWeight> (265)
372.41166

>  <Cat> (265)
S3897

>  <Name> (265)
(-)-Arctigenin

>  <Synonyms> (265)
N/A

>  <Target> (265)
Influenza Virus

>  <Form> (265)
free base

>  <CAS> (265)
7770-78-7

>  <URL> (265)
http://selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S4778 o-Veratraldehyde.cdx
csChFnd80/01112413112D

 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
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    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
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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  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> (266)
2067

>  <Formula> (266)
C9H10O3

>  <MolWeight> (266)
166.1739

>  <Cat> (266)
S4778

>  <Name> (266)
o-Veratraldehyde

>  <Synonyms> (266)
2,3-Dimethoxybenzaldehyde

>  <Target> (266)
Others

>  <Form> (266)
free base

>  <CAS> (266)
86-51-1

>  <URL> (266)
http://selleckchem.com/products/o-veratraldehyde.html

$$$$
S4803 Thymidine.cdx
csChFnd80/01112413112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.4448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796    1.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1051    2.3981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9237    1.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5527    3.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    4.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2918    3.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    8.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   10.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    8.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    8.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391    6.6547    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  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <Mol_ID> (267)
2070

>  <Formula> (267)
C10H14N2O5

>  <MolWeight> (267)
242.22856

>  <Cat> (267)
S4803

>  <Name> (267)
Thymidine (NSC 21548)

>  <Synonyms> (267)
Deoxythymidine, 2'-Deoxythymidine, 5-Methyldeoxyuridine, DThyd

>  <Target> (267)
DNA/RNA Synthesis

>  <Form> (267)
free base

>  <CAS> (267)
50-89-5

>  <URL> (267)
http://selleckchem.com/products/thymidine.html

$$$$
S4765 Syringaldehyde.cdx
csChFnd80/01112413112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    6.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0486    4.2210    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
  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  2  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (268)
2076

>  <Formula> (268)
C9H10O4

>  <MolWeight> (268)
182.1733

>  <Cat> (268)
S4765

>  <Name> (268)
Syringaldehyde

>  <Synonyms> (268)
Syringic aldehyde

>  <Target> (268)
COX

>  <Form> (268)
free base

>  <CAS> (268)
134-96-3

>  <URL> (268)
http://selleckchem.com/products/syringaldehyde.html

$$$$
S4768 Melibiose.cdx
csChFnd80/01112413112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    3.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    3.5005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    2.1059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    2.0952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0065    4.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4398    1.4036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8644    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4398    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    2.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4021    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  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  6 11  1  6  0  0  0
  6  9  1  0  0  0  0
 12  8  1  1  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (269)
2078

>  <Formula> (269)
C12H22O11

>  <MolWeight> (269)
342.29648

>  <Cat> (269)
S4768

>  <Name> (269)
Melibiose

>  <Synonyms> (269)
Galalpha1-6Glcbeta

>  <Target> (269)
Others

>  <Form> (269)
free base

>  <CAS> (269)
585-99-9

>  <URL> (269)
http://selleckchem.com/products/melibiose.html

$$$$
S3976 Acetylvanillin.cdx
csChFnd80/01112413112D

 15 15  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 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
    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
    2.4249    3.5000    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
    6.0622    0.0000    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
    7.2746    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
    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 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
  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  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (270)
2085

>  <Formula> (270)
C10H10O4

>  <MolWeight> (270)
194.184

>  <Cat> (270)
S3976

>  <Name> (270)
Acetylvanillin

>  <Synonyms> (270)
Acetovanillin, Vanillin acetate, 4-Acetoxy-3-methoxybenzaldehyde, 4-Formyl-2-methoxyphenyl acetate

>  <Target> (270)
Others

>  <Form> (270)
free base

>  <CAS> (270)
881-68-5

>  <URL> (270)
http://selleckchem.com/products/acetylvanillin.html

$$$$
CEFTIN (cefuroxime axetil).cdx
csChFnd80/01112413112D

 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> (271)
2089

>  <Formula> (271)
C20H22N4O10S

>  <MolWeight> (271)
510.47448

>  <Cat> (271)
S4813

>  <Name> (271)
Cefuroxime axetil

>  <Synonyms> (271)
N/A

>  <Target> (271)
Antibiotics,Bacterial

>  <Form> (271)
free base

>  <CAS> (271)
64544-07-6

>  <URL> (271)
http://selleckchem.com/products/cefuroxime-axetil.html

$$$$
S5009 Brivudine.cdx
csChFnd80/01112413112D

 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> (272)
2093

>  <Formula> (272)
C11H13BrN2O5

>  <MolWeight> (272)
333.13532

>  <Cat> (272)
S5009

>  <Name> (272)
Brivudine

>  <Synonyms> (272)
BVDU

>  <Target> (272)
CMV

>  <Form> (272)
free base

>  <CAS> (272)
69304-47-8

>  <URL> (272)
http://selleckchem.com/products/brivudine.html

$$$$
S3999 ¦Á-santonin.cdx
csChFnd80/01112413112D

 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
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    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
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  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
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  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
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  8 15  1  6  0  0  0
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 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (273)
2107

>  <Formula> (273)
C15H18O3

>  <MolWeight> (273)
246.30162

>  <Cat> (273)
S3999

>  <Name> (273)
¦Á-santonin

>  <Synonyms> (273)
N/A

>  <Target> (273)
Parasite

>  <Form> (273)
free base

>  <CAS> (273)
481-06-1

>  <URL> (273)
http://selleckchem.com/products/alpha-santonin.html

$$$$
S4812 Ceftizoxime.cdx
csChFnd80/01112413112D

 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
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    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
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  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
 17  7  2  0  0  0  0
 11  8  2  0  0  0  0
 10  9  1  0  0  0  0
 19 10  2  0  0  0  0
 22 11  1  0  0  0  0
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M  END
>  <Mol_ID> (274)
2108

>  <Formula> (274)
C13H13N5O5S2

>  <MolWeight> (274)
383.40282

>  <Cat> (274)
S4812

>  <Name> (274)
Ceftizoxime

>  <Synonyms> (274)
N/A

>  <Target> (274)
Antibiotics

>  <Form> (274)
free base

>  <CAS> (274)
68401-81-0

>  <URL> (274)
http://selleckchem.com/products/ceftizoxime.html

$$$$
S4978 Azathramycin.cdx
csChFnd80/01112413112D

 53 55  0  0  0  0  0  0  0  0999 V2000
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 51 43  1  0  0  0  0
M  END
>  <Mol_ID> (275)
2117

>  <Formula> (275)
C37H70N2O12

>  <MolWeight> (275)
734.9579

>  <Cat> (275)
S4978

>  <Name> (275)
Azathramycin

>  <Synonyms> (275)
Azaerythromycin A, Azaerythromycin

>  <Target> (275)
Antibiotics

>  <CAS> (275)
76801-85-9

>  <URL> (275)
http://selleckchem.com/products/azathramycin.html

$$$$
S4981 Cyclogalegenol.cdx
csChFnd80/01112413112D

 38 43  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 18 24  1  1  0  0  0
 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 21 38  1  1  0  0  0
 22 37  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (276)
2119

>  <Formula> (276)
C30H50O5

>  <MolWeight> (276)
490.715

>  <Cat> (276)
S4981

>  <Name> (276)
Cyclogalegenol

>  <Synonyms> (276)
Astramembrangenin, Cyclosieversigenin

>  <Target> (276)
Telomerase

>  <CAS> (276)
78574-94-4

>  <URL> (276)
http://selleckchem.com/products/cyclogalegenol.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/01112413112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    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
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (277)
2139

>  <Formula> (277)
C9H13N3O

>  <MolWeight> (277)
179.21902

>  <Cat> (277)
S4856

>  <Name> (277)
Iproniazid

>  <Synonyms> (277)
Marsilid, Iprazid

>  <Target> (277)
MAO

>  <Form> (277)
free base

>  <CAS> (277)
54-92-2

>  <URL> (277)
http://selleckchem.com/products/Iproniazid.html

$$$$
S4943 Isovanillin.cdx
csChFnd80/01112413112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.8325    3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0364    4.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0195    5.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    1.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529    3.5460    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
  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  8  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (278)
2156

>  <Formula> (278)
C8H8O3

>  <MolWeight> (278)
152.14732

>  <Cat> (278)
s4943

>  <Name> (278)
Isovanillin

>  <Synonyms> (278)
5-Formylguaiacol, 3-Hydroxy-p-anisaldehyde, 3-Hydroxy-4-methoxybenzaldehyde

>  <Target> (278)
Others

>  <Form> (278)
free base

>  <CAS> (278)
621-59-0

>  <URL> (278)
http://selleckchem.com/products/lsovanillin.html

$$$$
S3832 Euphorbiasteroid.cdx
csChFnd80/01112413112D

 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
   14.3358    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.9461    6.8317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8088    7.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    7.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3069    1.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    9.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    0.2611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909    4.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (279)
2161

>  <Formula> (279)
C32H40O8

>  <MolWeight> (279)
552.6552

>  <Cat> (279)
S3832

>  <Name> (279)
Euphorbiasteroid

>  <Synonyms> (279)
Euphorbia factor L1

>  <Target> (279)
AMPK

>  <Form> (279)
free base

>  <CAS> (279)
28649-59-4

>  <URL> (279)
http://selleckchem.com/products/euphorbiasteroid.html

$$$$
S4815 L-Cysteine HCL.cdx
csChFnd80/01112413112D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4142    1.5948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.2008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    3.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    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  1  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> (280)
2162

>  <Formula> (280)
C3H8ClNO2S

>  <MolWeight> (280)
157.61912

>  <Cat> (280)
S4815

>  <Name> (280)
L-Cysteine HCl

>  <Synonyms> (280)
N/A

>  <Target> (280)
Others

>  <Form> (280)
hydrochloride

>  <CAS> (280)
52-89-1

>  <URL> (280)
http://selleckchem.com/products/l-cysteine-hcl.html

$$$$
S4871 Pyridoxal 5-phosphate monohydrate.cdx
csChFnd80/01112413112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    4.7097    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1346    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    2.8001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    1.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    3.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4052    1.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7139    4.8977    0.0000 H   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  2  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
  6 18  1  0  0  0  0
M  END
>  <Mol_ID> (281)
2172

>  <Formula> (281)
C8H12NO7P

>  <MolWeight> (281)
265.157141

>  <Cat> (281)
S4871

>  <Name> (281)
Pyridoxal 5-phosphate monohydrate

>  <Synonyms> (281)
N/A

>  <Target> (281)
Vitamin

>  <Form> (281)
hydrate

>  <CAS> (281)
41468-25-1

>  <URL> (281)
http://selleckchem.com/products/pyridoxal-phosphate-monohydrate.html

$$$$
S4874 Cefazedone.cdx
csChFnd80/01112413112D

 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
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  1  2  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
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 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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 28 30  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (282)
2173

>  <Formula> (282)
C18H15Cl2N5O5S3

>  <MolWeight> (282)
548.4432

>  <Cat> (282)
S4874

>  <Name> (282)
Cefazedone

>  <Synonyms> (282)
Refosporen, Cefazedonum

>  <Target> (282)
Bacterial

>  <Form> (282)
free base

>  <CAS> (282)
56187-47-4

>  <URL> (282)
http://selleckchem.com/products/cefazedone.html

$$$$
S4894 D-Glucurone.cdx
csChFnd80/01112413112D

 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
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    2.4642    0.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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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  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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  9 10  2  0  0  0  0
  8 11  1  6  0  0  0
  5 12  1  0  0  0  0
M  CFW   6 BOND_GSTEREO 4
M  END
>  <Mol_ID> (283)
2180

>  <Formula> (283)
C6H8O6

>  <MolWeight> (283)
176.12412

>  <Cat> (283)
S4894

>  <Name> (283)
D-Glucurone

>  <Synonyms> (283)
N/A

>  <Target> (283)
Others

>  <Form> (283)
free base

>  <CAS> (283)
32449-92-6

>  <URL> (283)
http://selleckchem.com/products/d-glucurone.html

$$$$
S4847 Faropenem Sodium.cdx
csChFnd80/01112413112D

 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
    5.5819    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    4.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    1.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3627    2.8059    0.0000 C   0  0  1  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
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 10 14  1  0  0  0  0
 10 15  1  6  0  0  0
 11 16  1  0  0  0  0
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 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> (284)
2201

>  <Formula> (284)
C12H14NNaO5S

>  <MolWeight> (284)
307.29803

>  <Cat> (284)
S4847

>  <Name> (284)
Faropenem Sodium

>  <Synonyms> (284)
N/A

>  <Target> (284)
Antibiotics

>  <Form> (284)
sodium

>  <CAS> (284)
122547-49-3

>  <URL> (284)
http://selleckchem.com/products/faropenem-sodium.html

$$$$
S4870 Cefodizime Sodium.cdx
csChFnd80/01112413112D

 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
   10.8696    2.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    2.2578    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0758    4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2861    5.0721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6511    2.9838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5006    4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1097    4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5946    1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9873    1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3441    7.6949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   11.6764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   11.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0537    9.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1694   10.5000    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
  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
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  9 10  1  0  0  0  0
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  3  8  1  0  0  0  0
 11 12  2  0  0  0  0
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  4 11  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
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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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 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
 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
 35 36  1  0  0  0  0
 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> (285)
2202

>  <Formula> (285)
C20H18N6Na2O7S4

>  <MolWeight> (285)
628.63246

>  <Cat> (285)
S4870

>  <Name> (285)
Cefodizime Sodium

>  <Synonyms> (285)
N/A

>  <Target> (285)
Antibiotics

>  <Form> (285)
disodium salt

>  <CAS> (285)
86329-79-5

>  <URL> (285)
http://selleckchem.com/products/cefodizime-sodium.html

$$$$
S4866 Nicarbazin.cdx
csChFnd80/01112413112D

 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
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   12.1244    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    3.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   13.3368    4.7902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   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
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  6 10  1  0  0  0  0
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 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> (286)
2206

>  <Formula> (286)
C19H18N6O6

>  <MolWeight> (286)
426.38282

>  <Cat> (286)
S4866

>  <Name> (286)
Nicarbazin

>  <Synonyms> (286)
N/A

>  <Target> (286)
Parasite

>  <Form> (286)
salt

>  <CAS> (286)
330-95-0

>  <URL> (286)
http://selleckchem.com/products/nicarbazin.html

$$$$
S3952 3,4-Dihydroxybenzaldehyde.cdx
csChFnd80/01112413112D

 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
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    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> (287)
2216

>  <Formula> (287)
C7H6O3

>  <MolWeight> (287)
138.12074

>  <Cat> (287)
S3952

>  <Name> (287)
3,4-Dihydroxybenzaldehyde

>  <Synonyms> (287)
protocatechuic aldehyde

>  <Target> (287)
Others

>  <Form> (287)
free base

>  <CAS> (287)
139-85-5

>  <URL> (287)
http://selleckchem.com/products/3-4-dihydroxybenzaldehyde.html

$$$$
spiramycin.cdx
csChFnd80/01112413112D

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 21  3  1  0  0  0  0
  5 22  1  6  0  0  0
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 21 24  1  6  0  0  0
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 25 26  2  0  0  0  0
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 28 30  1  0  0  0  0
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 33 34  1  0  0  0  0
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 29 35  1  0  0  0  0
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 31 40  1  1  0  0  0
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 36 47  1  6  0  0  0
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 35 50  1  1  0  0  0
 46 51  1  0  0  0  0
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 54 55  1  0  0  0  0
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M  END
>  <Mol_ID> (288)
2227

>  <Formula> (288)
C43H74N2O14

>  <MolWeight> (288)
843.05266

>  <Cat> (288)
S4082

>  <Name> (288)
Spiramycin

>  <Synonyms> (288)
Formacidine

>  <Target> (288)
Antibiotics

>  <Form> (288)
free base

>  <CAS> (288)
8025-81-8

>  <URL> (288)
http://selleckchem.com/products/spiramycin.html

$$$$
untitled.cdx
csChFnd80/01112413112D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    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
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M  END
>  <Mol_ID> (289)
2234

>  <Formula> (289)
C24H25ClFN5O3

>  <MolWeight> (289)
485.9384032

>  <Cat> (289)
S1019

>  <Name> (289)
Canertinib (CI-1033)

>  <Synonyms> (289)
PD183805

>  <Target> (289)
EGFR,HER2

>  <Form> (289)
Free Base

>  <CAS> (289)
267243-28-7

>  <URL> (289)
http://selleckchem.com/products/CI-1033(Canertinib).html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/01112413112D

  9  8  0  0  0  0  0  0  0  0999 V2000
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    1.9191    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   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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  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (290)
2251

>  <Formula> (290)
C5H11NO2S

>  <MolWeight> (290)
149.21134

>  <Cat> (290)
S1853

>  <Name> (290)
Penicillamine

>  <Synonyms> (290)
Dimethyl Cysteine

>  <Target> (290)
Others

>  <Form> (290)
free base

>  <CAS> (290)
52-67-5

>  <URL> (290)
http://selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
Tobramycin.cdx
csChFnd80/01112413112D

 34 36  0  0  0  0  0  0  0  0999 V2000
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    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> (291)
2257

>  <Formula> (291)
C18H37N5O9

>  <MolWeight> (291)
467.51448

>  <Cat> (291)
S2514

>  <Name> (291)
Tobramycin

>  <Synonyms> (291)
NSC 180514,Deoxykanamycin B, Nebramycin Factor 6

>  <Target> (291)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (291)
free base

>  <CAS> (291)
32986-56-4

>  <URL> (291)
http://selleckchem.com/products/Tobramycin(free-base).html

$$$$
PQ 401.cdx
csChFnd80/01112413112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    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
  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
 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
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 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 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (292)
2267

>  <Formula> (292)
C18H16ClN3O2

>  <MolWeight> (292)
341.79154

>  <Cat> (292)
S8003

>  <Name> (292)
PQ 401

>  <Synonyms> (292)
N/A

>  <Target> (292)
IGF-1R

>  <Form> (292)
free base

>  <CAS> (292)
196868-63-0

>  <URL> (292)
http://selleckchem.com/products/pq-401.html

$$$$
AG 18.cdx
csChFnd80/01112413112D

 14 14  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 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
    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
    2.4249    0.7000    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    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
    0.0000    3.5000    0.0000 O   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
    8.4871    4.2000    0.0000 N   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  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
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  3  0  0  0  0
  9 13  3  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (293)
2269

>  <Formula> (293)
C10H6N2O2

>  <MolWeight> (293)
186.16684

>  <Cat> (293)
S8009

>  <Name> (293)
AG-18

>  <Synonyms> (293)
RG-50810, Tyrphostin A23, TX 825

>  <Target> (293)
EGFR

>  <Form> (293)
free base

>  <CAS> (293)
118409-57-7

>  <URL> (293)
http://selleckchem.com/products/ag-18-tyrphostin-23.html

$$$$

csChFnd80/01112413112D

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.2594    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.7702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.8147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    4.8497    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
  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
  5  9  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
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 11  1  0  0  0  0
  4  7  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  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  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 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
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 36 37  1  0  0  0  0
 30 36  1  0  0  0  0
 19 23  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (294)
2270

>  <Formula> (294)
C24H22F3N5O5

>  <MolWeight> (294)
517.4571896

>  <Cat> (294)
S8015

>  <Name> (294)
Agerafenib (RXDX-105)

>  <Synonyms> (294)
CEP-32496

>  <Target> (294)
c-Kit,c-RET,CSF-1R,PDGFR,Raf

>  <Form> (294)
free base

>  <CAS> (294)
1188910-76-0

>  <URL> (294)
http://selleckchem.com/products/cep-32496.html

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/01112413112D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4639    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3983    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
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (295)
2283

>  <Formula> (295)
FNa2O3P

>  <MolWeight> (295)
143.9499042

>  <Cat> (295)
S4013

>  <Name> (295)
Sodium Monofluorophosphate

>  <Synonyms> (295)
NSC248

>  <Target> (295)
phosphatase

>  <Form> (295)
Disodium salt

>  <CAS> (295)
10163-15-2

>  <URL> (295)
http://selleckchem.com/products/sodium-monofluorophosphate.html

$$$$
netilmicin sulfate.cdx
csChFnd80/01112413112D

 91 90  0  0  0  0  0  0  0  0999 V2000
    4.0125   20.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   18.9312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1468   18.1823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3897   18.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4440   20.2411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2553   20.9900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6825   20.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0927   16.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5742   18.0909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094   22.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   18.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   19.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   18.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670   20.1474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8140   18.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0014   17.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2443   18.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2985   20.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   20.8023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9473   16.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7087   15.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654   22.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542   16.1307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6663   16.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   16.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   14.8211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5568   14.0721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7998   14.7269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9842   13.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026   12.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389   13.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   11.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3112   21.0912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (296)
2289

>  <Formula> (296)
C42H92N10O34S5

>  <MolWeight> (296)
1441.55148

>  <Cat> (296)
S4052

>  <Name> (296)
Netilmicin Sulfate

>  <Synonyms> (296)
N/A

>  <Target> (296)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (296)
Sulfate

>  <CAS> (296)
56391-57-2

>  <URL> (296)
http://selleckchem.com/products/netilmicin-sulfate.html

$$$$
ABT-199.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (297)
2290

>  <Formula> (297)
C45H50ClN7O7S

>  <MolWeight> (297)
868.4392

>  <Cat> (297)
S8048

>  <Name> (297)
Venetoclax (ABT-199)

>  <Synonyms> (297)
GDC-0199

>  <Target> (297)
Autophagy,Bcl-2

>  <Form> (297)
free base

>  <CAS> (297)
1257044-40-8

>  <URL> (297)
http://selleckchem.com/products/abt-199.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/01112413112D

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Proteasome

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free base

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935888-69-0

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http://selleckchem.com/products/oprozomib-onx-0912.html

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4-Deoxyuridine

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DNA Methyltransferase

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free base

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3690-10-6

>  <URL> (299)
http://selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
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GSK3787

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PPAR

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free base

>  <CAS> (300)
188591-46-0

>  <URL> (300)
http://selleckchem.com/products/gsk3787.html

$$$$
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mTOR

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1207360-89-1

>  <URL> (301)
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M  END
>  <Mol_ID> (302)
2320

>  <Formula> (302)
C22H24ClN3O4

>  <MolWeight> (302)
429.89666

>  <Cat> (302)
S1023

>  <Name> (302)
Erlotinib (OSI-774) HCl

>  <Synonyms> (302)
CP358774, NSC 718781,OSI-774 HCl

>  <Target> (302)
Autophagy,EGFR

>  <Form> (302)
Hydrochloride

>  <CAS> (302)
183319-69-9

>  <URL> (302)
http://selleckchem.com/products/Erlotinib-Hydrochloride.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/01112413112D

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  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
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M  END
>  <Mol_ID> (303)
2322

>  <Formula> (303)
C9H12ClF2N3O4

>  <MolWeight> (303)
299.6590864

>  <Cat> (303)
S1149

>  <Name> (303)
Gemcitabine (LY-188011) HCl

>  <Synonyms> (303)
NSC 613327,LY-188011 HCl

>  <Target> (303)
Autophagy,DNA/RNA Synthesis,Nucleoside Analog/Antimetabolite

>  <Form> (303)
Hydrochloride

>  <CAS> (303)
122111-03-9

>  <URL> (303)
http://selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
Bleomycin sulfate.cdx
csChFnd80/01112413112D

102106  0  0  0  0  0  0  0  0999 V2000
   25.3298    2.9586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (304)
2325

>  <Formula> (304)
C55H85N17O25S4

>  <MolWeight> (304)
1512.6223

>  <Cat> (304)
S1214

>  <Name> (304)
Bleomycin (NSC125066) sulfate

>  <Synonyms> (304)
Blenoxane,NSC125066

>  <Target> (304)
Antineoplastic and Immunosuppressive Antibiotics,DNA/RNA Synthesis,Selection Antibiotics for Transfected Cell

>  <Form> (304)
Sulfate

>  <CAS> (304)
9041-93-4

>  <URL> (304)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
Cefoselis sulfate.cdx
csChFnd80/01112413112D

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   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
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    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> (305)
2341

>  <Formula> (305)
C19H24N8O10S3

>  <MolWeight> (305)
620.63646

>  <Cat> (305)
S1371

>  <Name> (305)
Cefoselis Sulfate

>  <Synonyms> (305)
FK 037 Sulfate

>  <Target> (305)
Antibiotics

>  <Form> (305)
Sulfate

>  <CAS> (305)
122841-12-7

>  <URL> (305)
http://selleckchem.com/products/Cefoselis-sulfate.html

$$$$

csChFnd80/01112413112D

 47 52  0  0  0  0  0  0  0  0999 V2000
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   -0.0578   12.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    8.2002   15.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.3455    5.3882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    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
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   13.2200    6.2676    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  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
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 13 14  2  0  0  0  0
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 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> (306)
2356

>  <Formula> (306)
C28H38N12O6S

>  <MolWeight> (306)
670.74312

>  <Cat> (306)
S3165

>  <Name> (306)
Abacavir sulfate

>  <Synonyms> (306)
1592U89

>  <Target> (306)
Reverse Transcriptase

>  <Form> (306)
Sulfate

>  <CAS> (306)
188062-50-2

>  <URL> (306)
http://selleckchem.com/products/abacavir-sulfate.html

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/01112413112D

 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
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    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
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   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
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 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> (307)
2360

>  <Formula> (307)
C19H20N3NaO6S

>  <MolWeight> (307)
441.43337

>  <Cat> (307)
S2563

>  <Name> (307)
Oxacillin sodium monohydrate

>  <Synonyms> (307)
Methicillin

>  <Target> (307)
Antibiotics,Bacterial

>  <Form> (307)
Sodium Salt & hydrate

>  <CAS> (307)
7240-38-2

>  <URL> (307)
http://selleckchem.com/products/Oxacillin-sodium-monohydrate.html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/01112413112D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   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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 10  5  1  0  0  0  0
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 12 20  1  1  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
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 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (308)
2364

>  <Formula> (308)
C24H30O6

>  <MolWeight> (308)
414.4914

>  <Cat> (308)
S1707

>  <Name> (308)
Eplerenone (CGP 30083)

>  <Synonyms> (308)
CGP 30083, SC-66110

>  <Target> (308)
Mineralocorticoid Receptor

>  <Form> (308)
free base

>  <CAS> (308)
107724-20-9

>  <URL> (308)
http://selleckchem.com/products/Eplerenone(Inspra).html

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/01112413112D

  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> (309)
2367

>  <Formula> (309)
C3H6N2O2

>  <MolWeight> (309)
102.09194

>  <Cat> (309)
S1998

>  <Name> (309)
D-Cycloserine

>  <Synonyms> (309)
RO-1-9213

>  <Target> (309)
Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (309)
free base

>  <CAS> (309)
68-41-7

>  <URL> (309)
http://selleckchem.com/products/D-Cycloserine.html

$$$$
Neratinib.cdx
csChFnd80/01112413112D

 40 43  0  0  0  0  0  0  0  0999 V2000
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   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247    9.0927    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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  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 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
 16 20  2  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
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 11 40  3  0  0  0  0
M  END
>  <Mol_ID> (310)
2375

>  <Formula> (310)
C30H29ClN6O3

>  <MolWeight> (310)
557.04266

>  <Cat> (310)
S2150

>  <Name> (310)
Neratinib (HKI-272)

>  <Synonyms> (310)
N/A

>  <Target> (310)
EGFR,HER2

>  <Form> (310)
free base

>  <CAS> (310)
698387-09-6

>  <URL> (310)
http://selleckchem.com/products/Neratinib(HKI-272).html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/01112413112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5990    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.3907    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4361    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.7865    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
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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
 14 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  6  0  0  0
  2 19  1  1  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (311)
2384

>  <Formula> (311)
C10H12N2O5S

>  <MolWeight> (311)
272.27768

>  <Cat> (311)
S2530

>  <Name> (311)
7-Aminocephalosporanic acid

>  <Synonyms> (311)
N/A

>  <Target> (311)
Antibiotics

>  <Form> (311)
Free Base

>  <CAS> (311)
957-68-6

>  <URL> (311)
http://selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
Streptomycin sulfate.cdx
csChFnd80/01112413112D

 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
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   -3.1619    8.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   11.2983   16.3222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (312)
2410

>  <Formula> (312)
C42H84N14O36S3

>  <MolWeight> (312)
1457.38356

>  <Cat> (312)
S2572

>  <Name> (312)
Streptomycin sulfate

>  <Synonyms> (312)
Phytomycin

>  <Target> (312)
Antibiotics for Plant Cell Culture,Anti-infection,Selection Antibiotics for Transfected Cell

>  <Form> (312)
1.5 Sulfate

>  <CAS> (312)
3810-74-0

>  <URL> (312)
http://selleckchem.com/products/streptomycin-sulfate.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (313)
2419

>  <Formula> (313)
C25H46N14O11S

>  <MolWeight> (313)
750.78494

>  <Cat> (313)
S4234

>  <Name> (313)
Capreomycin Sulfate

>  <Synonyms> (313)
N/A

>  <Target> (313)
Antibiotics

>  <Form> (313)
Sulfate

>  <CAS> (313)
1405-37-4

>  <URL> (313)
http://selleckchem.com/products/capreomycin-sulfate.html

$$$$
E-64.cdx
csChFnd80/01112413112D

 25 25  0  0  0  0  0  0  0  0999 V2000
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 10  6  1  1  0  0  0
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M  END
>  <Mol_ID> (314)
2431

>  <Formula> (314)
C15H27N5O5

>  <MolWeight> (314)
357.40538

>  <Cat> (314)
S7379

>  <Name> (314)
E-64

>  <Synonyms> (314)
N/A

>  <Target> (314)
Apoptosis related,Cathepsin B,Cysteine Protease,Parasite

>  <Form> (314)
free base

>  <CAS> (314)
66701-25-5

>  <URL> (314)
http://selleckchem.com/products/e-64.html

$$$$
AZ5104.cdx
csChFnd80/01112413112D

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C27H31N7O2

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AZ5104

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N/A

>  <Target> (315)
EGFR

>  <Form> (315)
free base

>  <CAS> (315)
1421373-98-9

>  <URL> (315)
http://selleckchem.com/products/az5104.html

$$$$
AZD3839.cdx
csChFnd80/01112413112D

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C24H16F3N5

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AZD3839

>  <Synonyms> (316)
N/A

>  <Target> (316)
BACE

>  <Form> (316)
free base

>  <CAS> (316)
1227163-84-9

>  <URL> (316)
http://selleckchem.com/products/azd3839.html

$$$$
AMI-1.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (317)
2447

>  <Formula> (317)
C21H14N2Na2O9S2

>  <MolWeight> (317)
548.4534

>  <Cat> (317)
S7884

>  <Name> (317)
AMI-1

>  <Synonyms> (317)
N/A

>  <Target> (317)
Histone Methyltransferase,PRMT

>  <Form> (317)
disodium salt

>  <CAS> (317)
20324-87-2

>  <URL> (317)
http://selleckchem.com/products/ami-1.html

$$$$
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csChFnd80/01112413112D

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M  END
>  <Mol_ID> (318)
2455

>  <Formula> (318)
C33H44F2N2O3

>  <MolWeight> (318)
554.7108664

>  <Cat> (318)
S7672

>  <Name> (318)
Omaveloxolone (RTA-408)

>  <Synonyms> (318)
N/A

>  <Target> (318)
NF-¦ÊB,Nrf2

>  <Form> (318)
free base

>  <CAS> (318)
1474034-05-3

>  <URL> (318)
http://selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
BLU9931.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (319)
2458

>  <Formula> (319)
C26H22Cl2N4O3

>  <MolWeight> (319)
509.38388

>  <Cat> (319)
S7819

>  <Name> (319)
BLU9931

>  <Synonyms> (319)
N/A

>  <Target> (319)
FGFR

>  <Form> (319)
Free Base

>  <CAS> (319)
1538604-68-0

>  <URL> (319)
http://selleckchem.com/products/blu9931.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/01112413112D

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M  CFW   0 BOND_GSTEREO 5
M  END
>  <Mol_ID> (320)
2466

>  <Formula> (320)
C9H11BrN2O5

>  <MolWeight> (320)
307.09804

>  <Cat> (320)
S7918

>  <Name> (320)
Bromodeoxyuridine (BrdU)

>  <Synonyms> (320)
5-Bromo-2'-deoxyuridine, BUdR

>  <Target> (320)
DNA/RNA Synthesis

>  <Form> (320)
free base

>  <CAS> (320)
59-14-3

>  <URL> (320)
http://selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
CPI-360.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (321)
2470

>  <Formula> (321)
C25H31N3O4

>  <MolWeight> (321)
437.53134

>  <Cat> (321)
S7656

>  <Name> (321)
CPI-360

>  <Synonyms> (321)
N/A

>  <Target> (321)
EZH1/2,Histone Methyltransferase

>  <Form> (321)
free base

>  <CAS> (321)
1802175-06-9

>  <URL> (321)
http://selleckchem.com/products/cpi-360.html

$$$$
ONO-4059.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (322)
2471

>  <Formula> (322)
C25H24N6O3

>  <MolWeight> (322)
456.49646

>  <Cat> (322)
S7877

>  <Name> (322)
ONO-4059 analogue

>  <Synonyms> (322)
ONO-WG-307

>  <Target> (322)
BTK

>  <Form> (322)
free base

>  <CAS> (322)
1351635-67-0

>  <URL> (322)
http://selleckchem.com/products/ono-4059.html

$$$$
S5138 Citral.cdx
csChFnd80/01112413112D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (323)
2507

>  <Formula> (323)
C10H16O

>  <MolWeight> (323)
152.23344

>  <Cat> (323)
S5138

>  <Name> (323)
Citral

>  <Synonyms> (323)
Geranialdehyde

>  <Target> (323)
Immunology & Inflammation related

>  <Form> (323)
free base

>  <CAS> (323)
5392-40-5

>  <URL> (323)
http://selleckchem.com/products/citral.html

$$$$
S3763 Cinnamaldehyde.cdx
csChFnd80/01112413112D

 11 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (324)
2512

>  <Formula> (324)
C9H8O

>  <MolWeight> (324)
132.15922

>  <Cat> (324)
S3763

>  <Name> (324)
Cinnamaldehyde

>  <Synonyms> (324)
N/A

>  <Target> (324)
TRP Channel

>  <Form> (324)
free base

>  <CAS> (324)
14371-10-9

>  <URL> (324)
http://selleckchem.com/products/cinnamaldehyde.html

$$$$
S3860 Allicin.cdx
csChFnd80/01112413112D

  9  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (325)
2524

>  <Formula> (325)
C6H10OS2

>  <MolWeight> (325)
162.273

>  <Cat> (325)
S3860

>  <Name> (325)
Allicin

>  <Synonyms> (325)
diallyl thiosulfinate

>  <Target> (325)
Fungal

>  <Form> (325)
free base

>  <CAS> (325)
539-86-6

>  <URL> (325)
http://selleckchem.com/products/allicin.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/01112413112D

 44 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (326)
2547

>  <Formula> (326)
C21H43N5O15S

>  <MolWeight> (326)
637.65562

>  <Cat> (326)
S4254

>  <Name> (326)
Apramycin Sulfate

>  <Synonyms> (326)
Ai3-29795

>  <Target> (326)
Antibiotics

>  <Form> (326)
Sulfate

>  <CAS> (326)
65710-07-8

>  <URL> (326)
http://selleckchem.com/products/apramycin-sulfate.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/01112413112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6000    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
    6.4229    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (327)
2551

>  <Formula> (327)
C15H11ClN2OS

>  <MolWeight> (327)
302.77864

>  <Cat> (327)
S7176

>  <Name> (327)
SKI II

>  <Synonyms> (327)
SphK-I2

>  <Target> (327)
SPHK

>  <Form> (327)
free base

>  <CAS> (327)
312636-16-1

>  <URL> (327)
http://selleckchem.com/products/ski-ii.html

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/01112413112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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    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> (328)
2552

>  <Formula> (328)
C16H17N3O4S

>  <MolWeight> (328)
347.38888

>  <Cat> (328)
S1502

>  <Name> (328)
Cephalexin

>  <Synonyms> (328)
Cefalexin

>  <Target> (328)
Antibiotics,Bacterial

>  <Form> (328)
free base

>  <CAS> (328)
15686-71-2

>  <URL> (328)
http://selleckchem.com/products/Cephalexin-(Cefalexin).html

$$$$
RGFP966.cdx
csChFnd80/01112413112D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.9843    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7719    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3470    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6217    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    6.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    7.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    5.0087    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
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  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  1  0  0  0  0
 18 12  2  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
 21 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
M  END
>  <Mol_ID> (329)
2566

>  <Formula> (329)
C21H19FN4O

>  <MolWeight> (329)
362.4001632

>  <Cat> (329)
S7229

>  <Name> (329)
RGFP966

>  <Synonyms> (329)
N/A

>  <Target> (329)
HDAC

>  <Form> (329)
free base

>  <CAS> (329)
1396841-57-8

>  <URL> (329)
http://selleckchem.com/products/rgfp966.html

$$$$
SGC 0946.cdx
csChFnd80/01112413112D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797    4.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5994    2.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9869    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6246    3.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6313    4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074    4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2524    3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0325    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6451    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  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
  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  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
 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
 18 22  1  0  0  0  0
 23 22  1  1  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
 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  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 28  1  0  0  0  0
 31 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 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (330)
2573

>  <Formula> (330)
C28H40BrN7O4

>  <MolWeight> (330)
618.5657

>  <Cat> (330)
S7079

>  <Name> (330)
SGC 0946

>  <Synonyms> (330)
N/A

>  <Target> (330)
DOT1,Histone Methyltransferase

>  <Form> (330)
free base

>  <CAS> (330)
1561178-17-3

>  <URL> (330)
http://selleckchem.com/products/sgc-0946.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/01112413112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    6.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    5.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.7847    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
  1  8  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 11 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (331)
2575

>  <Formula> (331)
C14H11Cl3N2O3

>  <MolWeight> (331)
361.60774

>  <Cat> (331)
S8077

>  <Name> (331)
RI-1

>  <Synonyms> (331)
RAD51 inhibitor 1

>  <Target> (331)
RAD51

>  <Form> (331)
free base

>  <CAS> (331)
415713-60-9

>  <URL> (331)
http://selleckchem.com/products/ri-1.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/01112413112D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7022    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    3.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2691    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    5.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1310    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8140    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    9.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.4160    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  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  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  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  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 23  1  1  0  0  0
 20 26  2  0  0  0  0
 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (332)
2578

>  <Formula> (332)
C32H43NO4

>  <MolWeight> (332)
505.68812

>  <Cat> (332)
S8078

>  <Name> (332)
Bardoxolone Methyl

>  <Synonyms> (332)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester, CDDO-Me

>  <Target> (332)
Apoptosis related,Autophagy,Ferroptosis,I¦ÊB/IKK,NF-¦ÊB,Nrf2

>  <Form> (332)
free base

>  <CAS> (332)
218600-53-4

>  <URL> (332)
http://selleckchem.com/products/bardoxolone-methyl.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/01112413112D

 40 43  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
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    3.6373    6.3000    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
    0.0000    5.6000    0.0000 F   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
    6.0622    2.1000    0.0000 N   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
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    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    4.2000    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
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995   11.2000    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
  1  8  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  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
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 19 13  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 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 22  1  0  0  0  0
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 28 30  2  0  0  0  0
 14 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
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 35 14  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  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
M  END
>  <Mol_ID> (333)
2585

>  <Formula> (333)
C27H28F3N7O3

>  <MolWeight> (333)
555.5515296

>  <Cat> (333)
S7284

>  <Name> (333)
Rociletinib (CO-1686)

>  <Synonyms> (333)
AVL-301

>  <Target> (333)
EGFR

>  <Form> (333)
free base

>  <CAS> (333)
1374640-70-6

>  <URL> (333)
http://selleckchem.com/products/co-1686.html

$$$$
ceftazidime pentahydrate.cdx
csChFnd80/01112413112D

 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
    7.7732    8.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    3.0669    4.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0053    1.6694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7715    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7115    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  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
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 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
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  3 12  1  0  0  0  0
  8 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
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 26 27  1  0  0  0  0
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 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
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 23 24  2  0  0  0  0
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 33 34  2  0  0  0  0
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 35 36  2  0  0  0  0
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 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> (334)
2604

>  <Formula> (334)
C22H32N6O12S2

>  <MolWeight> (334)
636.65248

>  <Cat> (334)
S4314

>  <Name> (334)
Ceftazidime Pentahydrate

>  <Synonyms> (334)
O.O.O.O.O.[H][C@]12SCC(C[N+]3=CC=CC=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N\OC(C)(C)C(O)=O)\C1=CSC(N)=N1)C([O-])=O |r, c:8, 10, 12, 36, t:6, 32|

>  <Target> (334)
Others

>  <Form> (334)
Pentahydrate

>  <CAS> (334)
78439-06-2

>  <URL> (334)
http://www.selleckchem.com/products/ceftazidime-pentahydrate.html

$$$$
cephapirin sodium.cdx
csChFnd80/01112413112D

 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
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    3.9709    8.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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 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> (335)
2605

>  <Formula> (335)
C17H16N3NaO6S2

>  <MolWeight> (335)
445.44521

>  <Cat> (335)
S4393

>  <Name> (335)
Cephapirin Sodium

>  <Synonyms> (335)
Cefapirin Sodium

>  <Target> (335)
Antibiotics,Bacterial

>  <Form> (335)
sodium

>  <CAS> (335)
24356-60-3

>  <URL> (335)
http://selleckchem.com/products/cephapirin-sodium.html

$$$$
nialamide.cdx
csChFnd80/01112413112D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (336)
2623

>  <Formula> (336)
C16H18N4O2

>  <MolWeight> (336)
298.33972

>  <Cat> (336)
S4342

>  <Name> (336)
Nialamide

>  <Synonyms> (336)
N/A

>  <Target> (336)
MAO

>  <Form> (336)
Free Base

>  <CAS> (336)
51-12-7

>  <URL> (336)
http://www.selleckchem.com/products/nialamide.html

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (337)
2642

>  <Formula> (337)
C34H44N4O4

>  <MolWeight> (337)
572.73756

>  <Cat> (337)
S7128

>  <Name> (337)
Tazemetostat (EPZ-6438)

>  <Synonyms> (337)
E7438

>  <Target> (337)
EZH1/2,Histone Methyltransferase

>  <Form> (337)
free base

>  <CAS> (337)
1403254-99-8

>  <URL> (337)
http://selleckchem.com/products/epz-6438.html

$$$$
AVL-292.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (338)
2655

>  <Formula> (338)
C22H22FN5O3

>  <MolWeight> (338)
423.4401832

>  <Cat> (338)
S7173

>  <Name> (338)
Spebrutinib (CC-292)

>  <Synonyms> (338)
AVL-292

>  <Target> (338)
BTK

>  <Form> (338)
free base

>  <CAS> (338)
1202757-89-8

>  <URL> (338)
http://selleckchem.com/products/avl-292.html

$$$$
Mdivi-1.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (339)
2656

>  <Formula> (339)
C15H10Cl2N2O2S

>  <MolWeight> (339)
353.2231

>  <Cat> (339)
S7162

>  <Name> (339)
Mdivi-1

>  <Synonyms> (339)
Mitochondrial division inhibitor 1

>  <Target> (339)
Apoptosis related,Dynamin,Mitophagy

>  <Form> (339)
free base

>  <CAS> (339)
338967-87-6

>  <URL> (339)
http://selleckchem.com/products/mdivi-1.html

$$$$
Rilpivirine.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (340)
2660

>  <Formula> (340)
C22H18N6

>  <MolWeight> (340)
366.41852

>  <Cat> (340)
S7303

>  <Name> (340)
Rilpivirine

>  <Synonyms> (340)
R278474, TMC278, DB08864

>  <Target> (340)
Reverse Transcriptase

>  <Form> (340)
free base

>  <CAS> (340)
500287-72-9

>  <URL> (340)
http://selleckchem.com/products/rilpivirine.html

$$$$
Sorafenib.cdx
csChFnd80/01112413112D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1320    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (341)
2662

>  <Formula> (341)
C21H16ClF3N4O3

>  <MolWeight> (341)
464.8249496

>  <Cat> (341)
S7397

>  <Name> (341)
Sorafenib (BAY 43-9006)

>  <Synonyms> (341)
NSC-724772,BAY 43-9006

>  <Target> (341)
Apoptosis related,Autophagy,Ferroptosis,FLT3,PDGFR,Raf,VEGFR

>  <Form> (341)
Free Base

>  <CAS> (341)
284461-73-0

>  <URL> (341)
http://selleckchem.com/products/sorafenib.html

$$$$
LM-3067 4¦Ì8C.cdx
csChFnd80/01112413112D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (342)
2676

>  <Formula> (342)
C11H8O4

>  <MolWeight> (342)
204.17882

>  <Cat> (342)
S7272

>  <Name> (342)
4¦Ì8C

>  <Synonyms> (342)
IRE1 Inhibitor III

>  <Target> (342)
IRE1

>  <Form> (342)
free base

>  <CAS> (342)
14003-96-4

>  <URL> (342)
http://selleckchem.com/products/4u8c.html

$$$$
CNX-774.cdx
csChFnd80/01112413112D

 37 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (343)
2678

>  <Formula> (343)
C26H22FN7O3

>  <MolWeight> (343)
499.4963832

>  <Cat> (343)
S7257

>  <Name> (343)
CNX-774

>  <Synonyms> (343)
N/A

>  <Target> (343)
BTK

>  <Form> (343)
free base

>  <CAS> (343)
1202759-32-7

>  <URL> (343)
http://selleckchem.com/products/cnx-774.html

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/01112413112D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (344)
2695

>  <Formula> (344)
C17H30N2O5

>  <MolWeight> (344)
342.4305

>  <Cat> (344)
S7393

>  <Name> (344)
Aloxistatin (E64d)

>  <Synonyms> (344)
E-64d

>  <Target> (344)
COVID-19,Cysteine Protease

>  <Form> (344)
free base

>  <CAS> (344)
88321-09-9

>  <URL> (344)
http://selleckchem.com/products/Aloxistatin.html

$$$$
LM-3166 PTC209.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (345)
2700

>  <Formula> (345)
C17H13Br2N5OS

>  <MolWeight> (345)
495.19102

>  <Cat> (345)
S7372

>  <Name> (345)
PTC-209

>  <Synonyms> (345)
N/A

>  <Target> (345)
BMI-1

>  <Form> (345)
Free Base

>  <CAS> (345)
315704-66-6

>  <URL> (345)
http://selleckchem.com/products/ptc-209.html

$$$$
1164470-53-4.cdx
csChFnd80/01112413112D

 27 28  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (346)
2702

>  <Formula> (346)
C18H15Cl4N3OS

>  <MolWeight> (346)
463.2082

>  <Cat> (346)
S7437

>  <Name> (346)
Sal003

>  <Synonyms> (346)
N/A

>  <Target> (346)
eIF,PERK,phosphatase

>  <Form> (346)
free base

>  <CAS> (346)
1164470-53-4

>  <URL> (346)
http://selleckchem.com/products/sal003.html

$$$$
LM-3037 AGI-6780.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (347)
2716

>  <Formula> (347)
C21H18F3N3O3S2

>  <MolWeight> (347)
481.5111296

>  <Cat> (347)
S7241

>  <Name> (347)
AGI-6780

>  <Synonyms> (347)
N/A

>  <Target> (347)
Dehydrogenase

>  <Form> (347)
free base

>  <CAS> (347)
1432660-47-3

>  <URL> (347)
http://selleckchem.com/products/agi-6780.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (348)
2727

>  <Formula> (348)
C15H26N2O5

>  <MolWeight> (348)
314.37734

>  <Cat> (348)
S7392

>  <Name> (348)
Loxistatin Acid (E-64C)

>  <Synonyms> (348)
NSC 694279, EP 475

>  <Target> (348)
COVID-19,Cysteine Protease

>  <Form> (348)
free base

>  <CAS> (348)
76684-89-4

>  <URL> (348)
http://selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
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csChFnd80/01112413112D

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   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    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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  8  9  1  0  0  0  0
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 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 36  1  0  0  0  0
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M  END
>  <Mol_ID> (349)
2735

>  <Formula> (349)
C28H33N7O2

>  <MolWeight> (349)
499.60732

>  <Cat> (349)
S7297

>  <Name> (349)
Osimertinib (AZD9291)

>  <Synonyms> (349)
Mereletinib

>  <Target> (349)
EGFR

>  <Form> (349)
free base

>  <CAS> (349)
1421373-65-0

>  <URL> (349)
http://selleckchem.com/products/azd9291.html

$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (350)
2738

>  <Formula> (350)
C43H69NO12

>  <MolWeight> (350)
792.00746

>  <Cat> (350)
S7411

>  <Name> (350)
Ascomycin (FK520)

>  <Synonyms> (350)
FR 900520, Immunomycin

>  <Target> (350)
Anti-infection

>  <Form> (350)
free base

>  <CAS> (350)
104987-12-4

>  <URL> (350)
http://selleckchem.com/products/ascomycin-fk520.html

$$$$
KN-62.cdx
csChFnd80/01112413112D

 51 57  0  0  0  0  0  0  0  0999 V2000
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 49 51  2  0  0  0  0
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M  END
>  <Mol_ID> (351)
2740

>  <Formula> (351)
C38H35N5O6S2

>  <MolWeight> (351)
721.8444

>  <Cat> (351)
S7422

>  <Name> (351)
KN-62

>  <Synonyms> (351)
N/A

>  <Target> (351)
CaMK

>  <Form> (351)
free base

>  <CAS> (351)
127191-97-3

>  <URL> (351)
http://selleckchem.com/products/kn-62.html

$$$$
Z-FA-FMK.cdx
csChFnd80/01112413112D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (352)
2744

>  <Formula> (352)
C21H23FN2O4

>  <MolWeight> (352)
386.4167232

>  <Cat> (352)
S7391

>  <Name> (352)
Z-FA-FMK

>  <Synonyms> (352)
(1S)-Z-FA-FMK

>  <Target> (352)
Cysteine Protease

>  <Form> (352)
free base

>  <CAS> (352)
197855-65-5

>  <URL> (352)
http://selleckchem.com/products/z-fa-fmk.html

$$$$
Darapladib.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (353)
2756

>  <Formula> (353)
C36H38F4N4O2S

>  <MolWeight> (353)
666.7711328

>  <Cat> (353)
S7520

>  <Name> (353)
Darapladib (SB-480848)

>  <Synonyms> (353)
N/A

>  <Target> (353)
Phospholipase (e.g. PLA)

>  <Form> (353)
free base

>  <CAS> (353)
356057-34-6

>  <URL> (353)
http://selleckchem.com/products/darapladib-sb-480848.html

$$$$
PTC-209 HBr.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (354)
2761

>  <Formula> (354)
C17H14Br3N5OS

>  <MolWeight> (354)
576.10296

>  <Cat> (354)
S7539

>  <Name> (354)
PTC-209 HBr

>  <Synonyms> (354)
N/A

>  <Target> (354)
BMI-1

>  <Form> (354)
free base

>  <CAS> (354)
1217022-63-3

>  <URL> (354)
http://selleckchem.com/products/ptc-209-hbr.html

$$$$
PI-1840.cdx
csChFnd80/01112413112D

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 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (355)
2772

>  <Formula> (355)
C22H26N4O3

>  <MolWeight> (355)
394.46684

>  <Cat> (355)
S7462

>  <Name> (355)
PI-1840

>  <Synonyms> (355)
N/A

>  <Target> (355)
Proteasome

>  <Form> (355)
free base

>  <CAS> (355)
1401223-22-0

>  <URL> (355)
http://selleckchem.com/products/pi-1840.html

$$$$
AEBSF hydrochloride .cdx
csChFnd80/01112413112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    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    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
    2.4249    5.6000    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
    1.2124    7.7000    0.0000 S   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
    1.2124    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
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    5.0820    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
  6  7  1  0  0  0  0
  7  8  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
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
M  END
>  <Mol_ID> (356)
2774

>  <Formula> (356)
C8H11ClFNO2S

>  <MolWeight> (356)
239.6948432

>  <Cat> (356)
S7378

>  <Name> (356)
AEBSF HCl

>  <Synonyms> (356)
N/A

>  <Target> (356)
Serine Protease

>  <Form> (356)
Hydrochloride

>  <CAS> (356)
30827-99-7

>  <URL> (356)
http://selleckchem.com/products/aebsf-hcl.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/01112413112D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    7.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    8.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    9.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   11.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    9.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   10.6731    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  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  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
 11 12  1  0  0  0  0
  7 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  7  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 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  6  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (357)
2775

>  <Formula> (357)
C19H17Cl3N4O3

>  <MolWeight> (357)
455.72228

>  <Cat> (357)
S7429

>  <Name> (357)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (357)
N/A

>  <Target> (357)
MALT

>  <Form> (357)
free base

>  <CAS> (357)
1047953-91-2

>  <URL> (357)
http://selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/01112413112D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9891    0.0000    0.0000 R   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
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  2  0  0  0  0
 14  8  1  6  0  0  0
 14  9  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 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
 18 26  2  0  0  0  0
 20 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (358)
2780

>  <Formula> (358)
C20H38N6O4R

>  <MolWeight> (358)
426.55352

>  <Cat> (358)
S7380

>  <Name> (358)
Leupeptin Hemisulfate

>  <Synonyms> (358)
N/A

>  <Target> (358)
Cathepsin B,Cysteine Protease,Serine Protease

>  <Form> (358)
sulfate

>  <CAS> (358)
103476-89-7

>  <URL> (358)
http://selleckchem.com/products/leupeptin-hemisulfate.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/01112413112D

 36 37  0  0  0  0  0  0  0  0999 V2000
    9.7222   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.6633    8.4643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6633    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    6.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    9.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    6.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0824    7.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    8.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513   10.5642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    3.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1914    3.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9062    3.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0759    4.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1070    3.8463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1914    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2389   11.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6638   11.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1070    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8945    5.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6242    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4118    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1993    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3496    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4118    3.4951    0.0000 N   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  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
  9 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 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
 24 28  2  0  0  0  0
 27 29  2  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 27  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  6  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (359)
2781

>  <Formula> (359)
C22H31Cl2N7O5

>  <MolWeight> (359)
544.43144

>  <Cat> (359)
S7417

>  <Name> (359)
Puromycin (CL13900) 2HCl

>  <Synonyms> (359)
N/A

>  <Target> (359)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics,Selection Antibiotics for Transfected Cell

>  <Form> (359)
Dihydrochloride

>  <CAS> (359)
58-58-2

>  <URL> (359)
http://selleckchem.com/products/Puromycin-2HCl.html

$$$$
TMP269.cdx
csChFnd80/01112413112D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    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> (360)
2782

>  <Formula> (360)
C25H21F3N4O3S

>  <MolWeight> (360)
514.5194496

>  <Cat> (360)
S7324

>  <Name> (360)
TMP269

>  <Synonyms> (360)
N/A

>  <Target> (360)
HDAC

>  <Form> (360)
free base

>  <CAS> (360)
1314890-29-3

>  <URL> (360)
http://selleckchem.com/products/tmp269.html

$$$$
Zotarolimus.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (361)
2798

>  <Formula> (361)
C52H79N5O12

>  <MolWeight> (361)
966.20996

>  <Cat> (361)
S7091

>  <Name> (361)
Zotarolimus (ABT-578)

>  <Synonyms> (361)
A 179578

>  <Target> (361)
FKBP,mTOR

>  <Form> (361)
free base

>  <CAS> (361)
221877-54-9

>  <URL> (361)
http://selleckchem.com/products/zotarolimus-abt-578.html

$$$$
PD 151746 .cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (362)
2799

>  <Formula> (362)
C11H8FNO2S

>  <MolWeight> (362)
237.2501232

>  <Cat> (362)
S7424

>  <Name> (362)
PD 151746

>  <Synonyms> (362)
N/A

>  <Target> (362)
Cysteine Protease

>  <Form> (362)
free base

>  <CAS> (362)
179461-52-0

>  <URL> (362)
http://selleckchem.com/products/pd-151746.html

$$$$
Biapenem.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (363)
2810

>  <Formula> (363)
C15H18N4O4S

>  <MolWeight> (363)
350.39282

>  <Cat> (363)
S1370

>  <Name> (363)
Biapenem

>  <Synonyms> (363)
L-627, LJC10627

>  <Target> (363)
Antibiotics,Bacterial

>  <Form> (363)
free base

>  <CAS> (363)
120410-24-4

>  <URL> (363)
http://selleckchem.com/products/Biapenem.html

$$$$
6H05.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (364)
2815

>  <Formula> (364)
C22H31ClF3N3O4S3

>  <MolWeight> (364)
590.1424496

>  <Cat> (364)
S7330

>  <Name> (364)
6H05

>  <Synonyms> (364)
N/A

>  <Target> (364)
Ras

>  <Form> (364)
free base

>  <CAS> (364)
2061344-88-3

>  <URL> (364)
http://selleckchem.com/products/6h05.html

$$$$
Z-DEVD-FMK.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (365)
2824

>  <Formula> (365)
C31H42FN3O12

>  <MolWeight> (365)
667.6764832

>  <Cat> (365)
S7312

>  <Name> (365)
Z-DEVD-FMK

>  <Synonyms> (365)
Caspase-3 Inhibitor

>  <Target> (365)
Caspase

>  <Form> (365)
free base

>  <CAS> (365)
210344-95-9

>  <URL> (365)
http://selleckchem.com/products/z-devd-fmk.html

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/01112413112D

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  5 30  1  6  0  0  0
  2 31  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 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  1  0  0  0
 36 40  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  6  0  0  0
  4 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  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 45  1  0  0  0  0
 47 51  1  6  0  0  0
 48 52  1  1  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 49 55  1  6  0  0  0
 45 56  1  6  0  0  0
M  END
>  <Mol_ID> (366)
2826

>  <Formula> (366)
C38H65NO14

>  <MolWeight> (366)
759.921

>  <Cat> (366)
S7550

>  <Name> (366)
Erythromycin Cyclocarbonate

>  <Synonyms> (366)
Davercin

>  <Target> (366)
Bacterial

>  <Form> (366)
free base

>  <CAS> (366)
55224-05-0

>  <URL> (366)
http://selleckchem.com/products/erythromycin-cyclocarbonate.html

$$$$
PF-04449913.cdx
csChFnd80/01112413112D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    3.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6793    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9793    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0793    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4793    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8793    1.2124    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  5  1  0  0  0  0
 10  8  1  6  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 10  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
>  <Mol_ID> (367)
2827

>  <Formula> (367)
C21H22N6O

>  <MolWeight> (367)
374.43898

>  <Cat> (367)
S7160

>  <Name> (367)
Glasdegib (PF-04449913)

>  <Synonyms> (367)
N/A

>  <Target> (367)
Hedgehog/Smoothened

>  <Form> (367)
Free Base

>  <CAS> (367)
1095173-27-5

>  <URL> (367)
http://selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/01112413112D

 23 24  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 Cl  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
    4.8497    1.4000    0.0000 N   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
    6.0622    2.1000    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
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   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
    8.4871    3.5000    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
   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
   12.1244    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
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 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
 12 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  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (368)
2829

>  <Formula> (368)
C15H17ClIN3O3

>  <MolWeight> (368)
449.67125

>  <Cat> (368)
S7331

>  <Name> (368)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (368)
N/A

>  <Target> (368)
Ras

>  <Form> (368)
free base

>  <CAS> (368)
1469337-95-8

>  <URL> (368)
http://selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
AGK 2.cdx
csChFnd80/01112413112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.8229    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4563    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8451    3.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6965    4.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5427    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9382    4.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6294    6.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    7.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294    6.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6471    3.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4297    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6699    3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5400    4.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685    3.0479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8529    8.5627    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
  3  4  3  0  0  0  0
  2  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12  7  1  0  0  0  0
  8 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
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  2  0  0  0  0
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 22 18  1  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
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 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (369)
2831

>  <Formula> (369)
C23H13Cl2N3O2

>  <MolWeight> (369)
434.27422

>  <Cat> (369)
S7577

>  <Name> (369)
AGK2

>  <Synonyms> (369)
N/A

>  <Target> (369)
Sirtuin

>  <Form> (369)
free base

>  <CAS> (369)
304896-28-4

>  <URL> (369)
http://selleckchem.com/products/agk2.html

$$$$
GNF5837.cdx
csChFnd80/01112413112D

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.6702    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Trk receptor

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free base

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1033769-28-6

>  <URL> (370)
http://selleckchem.com/products/gnf-5837.html

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Calpain inhibitor-1, Ac-LLnL-CHO

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Cysteine Protease

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Oxalate

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110044-82-1

>  <URL> (371)
http://selleckchem.com/products/mg-101-alln.html

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I¦ÊB/IKK

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free base

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196309-76-9

>  <URL> (372)
http://selleckchem.com/products/bay-11-7085.html

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free base

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1421227-52-2

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    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  5  1  0  0  0  0
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 16 12  1  0  0  0  0
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 17 19  2  0  0  0  0
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M  END
>  <Mol_ID> (375)
2882

>  <Formula> (375)
C22H22O8

>  <MolWeight> (375)
414.40528

>  <Cat> (375)
S7668

>  <Name> (375)
Picropodophyllin (PPP)

>  <Synonyms> (375)
AXL1717

>  <Target> (375)
Apoptosis related,IGF-1R

>  <Form> (375)
free base

>  <CAS> (375)
477-47-4

>  <URL> (375)
http://selleckchem.com/products/picropodophyllin-ppp.html

$$$$
Piperlongumine.cdx
csChFnd80/01112413112D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
M  END
>  <Mol_ID> (376)
2887

>  <Formula> (376)
C17H19NO5

>  <MolWeight> (376)
317.33646

>  <Cat> (376)
S7551

>  <Name> (376)
Piperlongumine

>  <Synonyms> (376)
PPLGM, Piplartine

>  <Target> (376)
CRM1,ROS

>  <Form> (376)
free base

>  <CAS> (376)
20069-09-4

>  <URL> (376)
http://selleckchem.com/products/piperlongumine.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/01112413112D

 33 36  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (377)
2898

>  <Formula> (377)
C23H21Cl2FN4O3

>  <MolWeight> (377)
491.3422432

>  <Cat> (377)
S7358

>  <Name> (377)
Poziotinib (HM781-36B)

>  <Synonyms> (377)
NOV120101

>  <Target> (377)
Apoptosis related,EGFR,HER2

>  <Form> (377)
free base

>  <CAS> (377)
1092364-38-9

>  <URL> (377)
http://selleckchem.com/products/poziotinib-hm781-36b.html

$$$$
4SC-202.cdx
csChFnd80/01112413112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (378)
2901

>  <Formula> (378)
C23H21N5O3S

>  <MolWeight> (378)
447.50954

>  <Cat> (378)
S7555

>  <Name> (378)
Domatinostat (4SC-202)

>  <Synonyms> (378)
N/A

>  <Target> (378)
HDAC

>  <Form> (378)
free base

>  <CAS> (378)
910462-43-0

>  <URL> (378)
http://selleckchem.com/products/4sc-202.html

$$$$
FTI 277 HCl.cdx
csChFnd80/01112413112D

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   12.6743    1.2728    0.0000 Cl  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
  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
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 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
 13 19  2  0  0  0  0
  2 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
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (379)
2908

>  <Formula> (379)
C22H30ClN3O3S2

>  <MolWeight> (379)
484.0749

>  <Cat> (379)
S7465

>  <Name> (379)
FTI 277 HCl

>  <Synonyms> (379)
N/A

>  <Target> (379)
Anti-infection,Apoptosis related,FTase,Transferase

>  <Form> (379)
hydrochloride salt

>  <CAS> (379)
180977-34-8

>  <URL> (379)
http://selleckchem.com/products/fti-277-hcl.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/01112413112D

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   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 Cl  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
    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
    9.6995    2.8000    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
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    6.0622    4.9000    0.0000 O   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
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899    1.3300    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
  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 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
 13 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  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
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (380)
2910

>  <Formula> (380)
C24H28Cl2N2O4

>  <MolWeight> (380)
479.39612

>  <Cat> (380)
S7720

>  <Name> (380)
SBE 13 HCl

>  <Synonyms> (380)
N/A

>  <Target> (380)
PLK

>  <Form> (380)
hydrochloride

>  <CAS> (380)
1052532-15-6

>  <URL> (380)
http://selleckchem.com/products/sbe-13-hcl.html

$$$$
LFM-A13.cdx
csChFnd80/01112413112D

 17 17  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 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Br  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
    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
    7.2746    3.5000    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
    8.4870    4.2000    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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    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
  3  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  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (381)
2914

>  <Formula> (381)
C11H8Br2N2O2

>  <MolWeight> (381)
360.00142

>  <Cat> (381)
S7734

>  <Name> (381)
LFM-A13

>  <Synonyms> (381)
N/A

>  <Target> (381)
BTK

>  <Form> (381)
free base

>  <CAS> (381)
244240-24-2

>  <URL> (381)
http://selleckchem.com/products/lfm-a13.html

$$$$
SB 334867.cdx
csChFnd80/01112413112D

 24 27  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 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    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
    3.6373    4.2000    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
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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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  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  2  0  0  0  0
 12 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
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 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
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 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (382)
2916

>  <Formula> (382)
C17H13N5O2

>  <MolWeight> (382)
319.31742

>  <Cat> (382)
S7585

>  <Name> (382)
SB-334867

>  <Synonyms> (382)
N/A

>  <Target> (382)
OX Receptor

>  <Form> (382)
free base

>  <CAS> (382)
792173-99-0

>  <URL> (382)
http://selleckchem.com/products/sb-334867.html

$$$$
Calpeptin.cdx
csChFnd80/01112413112D

 27 27  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    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    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
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   12.1244    0.7000    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
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0518    4.5377    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  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
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <Mol_ID> (383)
2924

>  <Formula> (383)
C20H30N2O4

>  <MolWeight> (383)
362.4632

>  <Cat> (383)
S7396

>  <Name> (383)
Calpeptin

>  <Synonyms> (383)
N/A

>  <Target> (383)
Apoptosis related,Cysteine Protease

>  <Form> (383)
free base

>  <CAS> (383)
117591-20-5

>  <URL> (383)
http://selleckchem.com/products/calpeptin.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/01112413112D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.9475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 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
M  END
>  <Mol_ID> (384)
2929

>  <Formula> (384)
C14H22Cl2N2

>  <MolWeight> (384)
289.24388

>  <Cat> (384)
S7574

>  <Name> (384)
GSK-LSD1 2HCl

>  <Synonyms> (384)
N/A

>  <Target> (384)
Histone Demethylase,LSD1

>  <Form> (384)
dihydrochloride

>  <CAS> (384)
2102933-95-7

>  <URL> (384)
http://selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
Erlotinib free Base.cdx
csChFnd80/01112413112D

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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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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (385)
2941

>  <Formula> (385)
C22H23N3O4

>  <MolWeight> (385)
393.43572

>  <Cat> (385)
S7786

>  <Name> (385)
Erlotinib (OSI-774)

>  <Synonyms> (385)
CP358774, NSC 718781, Tarceva

>  <Target> (385)
Autophagy,EGFR

>  <Form> (385)
free base

>  <CAS> (385)
183321-74-6

>  <URL> (385)
http://selleckchem.com/products/erlotinib.html

$$$$
CL-387785.cdx
csChFnd80/01112413112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0593    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  2  2  0  0  0  0
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 24 19  2  0  0  0  0
M  END
>  <Mol_ID> (386)
2943

>  <Formula> (386)
C18H13BrN4O

>  <MolWeight> (386)
381.22602

>  <Cat> (386)
S7557

>  <Name> (386)
CL-387785 (EKI-785)

>  <Synonyms> (386)
WAY-EKI 785

>  <Target> (386)
EGFR

>  <Form> (386)
free base

>  <CAS> (386)
194423-06-8

>  <URL> (386)
http://selleckchem.com/products/cl-387785-eki-785.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (387)
2955

>  <Formula> (387)
C32H33ClFN5O11

>  <MolWeight> (387)
718.0827232

>  <Cat> (387)
S7810

>  <Name> (387)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (387)
N/A

>  <Target> (387)
Autophagy,EGFR,HER2

>  <Form> (387)
Dimaleate

>  <CAS> (387)
850140-73-7

>  <URL> (387)
http://selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
LY3009120.cdx
csChFnd80/01112413112D

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Autophagy,Raf

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1454682-72-4

>  <URL> (388)
http://selleckchem.com/products/ly3009120.html

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csChFnd80/01112413112D

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C21H22Cl2N4O2

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S7854

>  <Name> (389)
Ulixertinib (BVD-523)

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VRT752271

>  <Target> (389)
ERK

>  <Form> (389)
free base

>  <CAS> (389)
869886-67-9

>  <URL> (389)
http://selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
KC7F2.cdx
csChFnd80/01112413112D

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KC7F2

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N/A

>  <Target> (390)
HIF

>  <Form> (390)
free base

>  <CAS> (390)
927822-86-4

>  <URL> (390)
http://selleckchem.com/products/kc7f2.html

$$$$
Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/01112413112D

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>  <Cat> (391)
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>  <Name> (391)
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>  <Target> (391)
ALK,Autophagy,ROS1,Trk receptor

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free base

>  <CAS> (391)
1108743-60-7

>  <URL> (391)
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$$$$
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M  END
>  <Mol_ID> (392)
3012

>  <Formula> (392)
C10H13N5O3S

>  <MolWeight> (392)
283.30692

>  <Cat> (392)
S7757

>  <Name> (392)
6-Thio-dG

>  <Synonyms> (392)
¦Â-TGdR

>  <Target> (392)
DNA/RNA Synthesis

>  <Form> (392)
free base

>  <CAS> (392)
789-61-7

>  <URL> (392)
http://selleckchem.com/products/6-thio-dg.html

$$$$
FIIN-2.cdx
csChFnd80/01112413112D

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   19.3737    6.2927    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
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  4  7  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
  8 38  2  0  0  0  0
 25 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (393)
3013

>  <Formula> (393)
C35H38N8O4

>  <MolWeight> (393)
634.72742

>  <Cat> (393)
S7714

>  <Name> (393)
FIIN-2

>  <Synonyms> (393)
N/A

>  <Target> (393)
FGFR

>  <Form> (393)
free base

>  <CAS> (393)
1633044-56-0

>  <URL> (393)
http://selleckchem.com/products/fiin-2.html

$$$$
Fumagillin.cdx
csChFnd80/01112413112D

 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
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   22.4921    2.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  13 B_NG_STER 2
M  END
>  <Mol_ID> (394)
3027

>  <Formula> (394)
C26H34O7

>  <MolWeight> (394)
458.54396

>  <Cat> (394)
S7784

>  <Name> (394)
Fumagillin

>  <Synonyms> (394)
Amebacilin,NSC9168

>  <Target> (394)
Antibiotics,Antineoplastic and Immunosuppressive Antibiotics

>  <Form> (394)
free base

>  <CAS> (394)
23110-15-8

>  <URL> (394)
http://selleckchem.com/products/fumagillin.html

$$$$
FG-2216.cdx
csChFnd80/01112413112D

 19 20  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
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    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
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    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 N   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
   10.9119    4.2000    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
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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
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (395)
3038

>  <Formula> (395)
C12H9ClN2O4

>  <MolWeight> (395)
280.66386

>  <Cat> (395)
S7979

>  <Name> (395)
FG-2216

>  <Synonyms> (395)
N/A

>  <Target> (395)
HIF

>  <Form> (395)
free base

>  <CAS> (395)
223387-75-5

>  <URL> (395)
http://selleckchem.com/products/fg-2216.html

$$$$
PX-12.cdx
csChFnd80/01112413112D

 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
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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
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (396)
3041

>  <Formula> (396)
C7H12N2S2

>  <MolWeight> (396)
188.31358

>  <Cat> (396)
S7947

>  <Name> (396)
PX-12

>  <Synonyms> (396)
DB05448, 1-methyl propyl 2-imidazolyl disulfide

>  <Target> (396)
COVID-19,Thioredoxin

>  <Form> (396)
free base

>  <CAS> (396)
141400-58-0

>  <URL> (396)
http://selleckchem.com/products/px-12.html

$$$$
K03861.cdx
csChFnd80/01112413112D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.8000    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
    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
    8.4870    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
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>  <Mol_ID> (397)
3042

>  <Formula> (397)
C24H26F3N7O2

>  <MolWeight> (397)
501.5041496

>  <Cat> (397)
S8100

>  <Name> (397)
K03861

>  <Synonyms> (397)
AUZ 454£¬AUZ454

>  <Target> (397)
CDK

>  <Form> (397)
free base

>  <CAS> (397)
853299-07-7

>  <URL> (397)
http://selleckchem.com/products/k03861.html

$$$$
SGC707.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (398)
3044

>  <Formula> (398)
C16H18N4O2

>  <MolWeight> (398)
298.33972

>  <Cat> (398)
S7832

>  <Name> (398)
SGC707

>  <Synonyms> (398)
N/A

>  <Target> (398)
Histone Methyltransferase,PRMT

>  <Form> (398)
free base

>  <CAS> (398)
1687736-54-4

>  <URL> (398)
http://selleckchem.com/products/sgc707.html

$$$$
NSC59984.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (399)
3046

>  <Formula> (399)
C12H15N3O4

>  <MolWeight> (399)
265.2652

>  <Cat> (399)
S8106

>  <Name> (399)
NSC59984

>  <Synonyms> (399)
N/A

>  <Target> (399)
p53

>  <Form> (399)
free base

>  <CAS> (399)
803647-40-7

>  <URL> (399)
http://selleckchem.com/products/nsc59984.html

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/01112413112D

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>  <Mol_ID> (400)
3048

>  <Formula> (400)
C21H28FN3O7

>  <MolWeight> (400)
453.4613232

>  <Cat> (400)
S8102

>  <Name> (400)
Z-VAD(OH)-FMK (Caspase Inhibitor VI)

>  <Synonyms> (400)
N/A

>  <Target> (400)
Caspase

>  <Form> (400)
free base

>  <CAS> (400)
161401-82-7

>  <URL> (400)
http://selleckchem.com/products/z-vad(oh)-fmk.html

$$$$
GSK2879552.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (401)
3054

>  <Formula> (401)
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>  <MolWeight> (401)
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>  <Cat> (401)
S7796

>  <Name> (401)
GSK2879552 2HCl

>  <Synonyms> (401)
N/A

>  <Target> (401)
Histone Demethylase,LSD1

>  <Form> (401)
dihydrochloride

>  <CAS> (401)
1902123-72-1

>  <URL> (401)
http://selleckchem.com/products/gsk2879552-2hcl.html

$$$$
Q-VD-OPh.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (402)
3056

>  <Formula> (402)
C26H25F2N3O6

>  <MolWeight> (402)
513.4900064

>  <Cat> (402)
S7311

>  <Name> (402)
Q-VD-Oph

>  <Synonyms> (402)
Quinoline-Val-Asp-Difluorophenoxymethylketone

>  <Target> (402)
Caspase,HIV

>  <Form> (402)
free base

>  <CAS> (402)
1135695-98-5

>  <URL> (402)
http://selleckchem.com/products/q-vd-oph.html

$$$$
BEC Hydrochloride.cdx
csChFnd80/01112413112D

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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  5 12  2  0  0  0  0
M  END
>  <Mol_ID> (403)
3064

>  <Formula> (403)
C5H13BClNO4S

>  <MolWeight> (403)
229.49002

>  <Cat> (403)
S7929

>  <Name> (403)
BEC HCl

>  <Synonyms> (403)
N/A

>  <Target> (403)
Arginase

>  <Form> (403)
hydrochloride salt

>  <CAS> (403)
222638-67-7

>  <URL> (403)
http://selleckchem.com/products/bec-hydrochloride.html

$$$$
ON123300.cdx
csChFnd80/01112413112D

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 31 13  1  0  0  0  0
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M  END
>  <Mol_ID> (404)
3071

>  <Formula> (404)
C24H27N7O

>  <MolWeight> (404)
429.51748

>  <Cat> (404)
S8161

>  <Name> (404)
ON123300

>  <Synonyms> (404)
N/A

>  <Target> (404)
AMPK,CDK,c-RET,FGFR,PDGFR,Src

>  <Form> (404)
free base

>  <CAS> (404)
1357470-29-1

>  <URL> (404)
http://selleckchem.com/products/on123300.html

$$$$
VPS34-IN1.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (405)
3074

>  <Formula> (405)
C21H24ClN7O

>  <MolWeight> (405)
425.91456

>  <Cat> (405)
S7980

>  <Name> (405)
VPS34-IN1

>  <Synonyms> (405)
Vps34-IN-1

>  <Target> (405)
Autophagy,PI3K

>  <Form> (405)
free base

>  <CAS> (405)
1383716-33-3

>  <URL> (405)
http://selleckchem.com/products/vps34-in1.html

$$$$

csChFnd80/01112413112D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (406)
3076

>  <Formula> (406)
C10H8N2O3

>  <MolWeight> (406)
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>  <Cat> (406)
S1054

>  <Name> (406)
AG99

>  <Synonyms> (406)
Tyrphostin 46,Tyrphostin A46,Tyrphostin B40

>  <Target> (406)
EGFR

>  <Form> (406)
Free Base

>  <CAS> (406)
122520-85-8

>  <URL> (406)
http://www.selleck.cn/products/ag99.html

$$$$
Acalabrutinib.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (407)
3083

>  <Formula> (407)
C26H23N7O2

>  <MolWeight> (407)
465.50652

>  <Cat> (407)
S8116

>  <Name> (407)
Acalabrutinib (ACP-196)

>  <Synonyms> (407)
N/A

>  <Target> (407)
BTK

>  <Form> (407)
free base

>  <CAS> (407)
1420477-60-6

>  <URL> (407)
http://selleckchem.com/products/acalabrutinib.html

$$$$
ML264.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (408)
3096

>  <Formula> (408)
C17H21ClN2O4S

>  <MolWeight> (408)
384.87764

>  <Cat> (408)
S8196

>  <Name> (408)
ML264

>  <Synonyms> (408)
CID-51003603

>  <Target> (408)
KLF

>  <Form> (408)
free base

>  <CAS> (408)
1550008-55-3

>  <URL> (408)
http://selleckchem.com/products/ml264.html

$$$$
SB366791.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (409)
3105

>  <Formula> (409)
C16H14ClNO2

>  <MolWeight> (409)
287.74086

>  <Cat> (409)
S8238

>  <Name> (409)
SB366791

>  <Synonyms> (409)
N/A

>  <Target> (409)
TRP Channel

>  <Form> (409)
free base

>  <CAS> (409)
472981-92-3

>  <URL> (409)
http://selleckchem.com/products/sb366791.html

$$$$
MI-136.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (410)
3125

>  <Formula> (410)
C23H21F3N6S

>  <MolWeight> (410)
470.5132496

>  <Cat> (410)
S7815

>  <Name> (410)
MI-136

>  <Synonyms> (410)
N/A

>  <Target> (410)
Histone Methyltransferase,MLL

>  <Form> (410)
free base

>  <CAS> (410)
1628316-74-4

>  <URL> (410)
http://selleckchem.com/products/mi-136.html

$$$$
Sisomicin sulfate.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (411)
3139

>  <Formula> (411)
C38H84N10O34S5

>  <MolWeight> (411)
1385.44516

>  <Cat> (411)
S4540

>  <Name> (411)
Sisomicin sulfate

>  <Synonyms> (411)
N/A

>  <Target> (411)
Antibiotics

>  <Form> (411)
Sulfate

>  <CAS> (411)
53179-09-2

>  <URL> (411)
http://selleckchem.com/products/sisomicin-sulfate.html

$$$$
L755507.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (412)
3143

>  <Formula> (412)
C30H40N4O6S

>  <MolWeight> (412)
584.7268

>  <Cat> (412)
S7974

>  <Name> (412)
L755507

>  <Synonyms> (412)
N/A

>  <Target> (412)
Adrenergic Receptor,CRISPR/Cas9

>  <Form> (412)
free base

>  <CAS> (412)
159182-43-1

>  <URL> (412)
http://selleckchem.com/products/l755507.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/01112413112D

 14 11  0  0  0  0  0  0  0  0999 V2000
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    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (413)
3144

>  <Formula> (413)
C6H15ClF2N2O3

>  <MolWeight> (413)
236.6447064

>  <Cat> (413)
S4582

>  <Name> (413)
Eflornithine (MDL-71782) hydrochloride hydrate

>  <Synonyms> (413)
Difluoromethylornithine hydrochloride hydrate, DFMO hydrochloride hydrate, RMI-71782 hydrochloride hydrate, ¦Á-difluoromethylornithine hydrochloride hydrate

>  <Target> (413)
Decarboxylase

>  <Form> (413)
hydrochloride hydrate

>  <CAS> (413)
96020-91-6

>  <URL> (413)
http://selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/01112413112D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    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> (414)
3148

>  <Formula> (414)
C26H26N6O2S

>  <MolWeight> (414)
486.58864

>  <Cat> (414)
S8294

>  <Name> (414)
Olmutinib (BI 1482694)

>  <Synonyms> (414)
HM61713

>  <Target> (414)
BTK,EGFR

>  <Form> (414)
free base

>  <CAS> (414)
1353550-13-6

>  <URL> (414)
http://selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
IQ-1.cdx
csChFnd80/01112413112D

 27 29  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    4.2000    0.0000 C   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
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 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (415)
3152

>  <Formula> (415)
C21H22N4O2

>  <MolWeight> (415)
362.42498

>  <Cat> (415)
S8248

>  <Name> (415)
IQ-1

>  <Synonyms> (415)
N/A

>  <Target> (415)
PP2A,Wnt/beta-catenin

>  <Form> (415)
free base

>  <CAS> (415)
331001-62-8

>  <URL> (415)
http://selleckchem.com/products/iq-1.html

$$$$
S4671 Cefradine.cdx
csChFnd80/01112413112D

 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
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    7.4050    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (416)
3161

>  <Formula> (416)
C16H19N3O4S

>  <MolWeight> (416)
349.40476

>  <Cat> (416)
S4671

>  <Name> (416)
Cefradine

>  <Synonyms> (416)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (416)
Antibiotics

>  <Form> (416)
free base

>  <CAS> (416)
38821-53-3

>  <URL> (416)
http://selleckchem.com/products/cefradine.html

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/01112413112D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (417)
3163

>  <Formula> (417)
C26H27F4N3O7

>  <MolWeight> (417)
569.5020928

>  <Cat> (417)
S7775

>  <Name> (417)
Emricasan (IDN-6556)

>  <Synonyms> (417)
PF 03491390, PF-03491390

>  <Target> (417)
Antiviral,Caspase

>  <Form> (417)
free base

>  <CAS> (417)
254750-02-2

>  <URL> (417)
http://selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

$$$$
Epoxomicin.cdx
csChFnd80/01112413112D

 39 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    3.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7899    0.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5211    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9494    0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1471    1.3947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4159    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094    2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4817    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.8127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3127    0.0000 C   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
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  1  7  2  0  0  0  0
  1  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
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 13  1  1  0  0  0
  9 13  1  0  0  0  0
 11 19  1  0  0  0  0
  9  2  1  1  0  0  0
 22 21  1  6  0  0  0
 20 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
 23 26  1  6  0  0  0
 20 27  2  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  6  0  0  0
 28 35  2  0  0  0  0
 21 28  1  0  0  0  0
 29 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 29 37  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (418)
3177

>  <Formula> (418)
C28H50N4O7

>  <MolWeight> (418)
554.7192

>  <Cat> (418)
S7038

>  <Name> (418)
Epoxomicin (BU-4061T)

>  <Synonyms> (418)
Aids010837

>  <Target> (418)
Apoptosis related,Proteasome

>  <Form> (418)
free base

>  <CAS> (418)
134381-21-8

>  <URL> (418)
http://selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$
SIS3.cdx
csChFnd80/01112413112D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6890    6.1406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4890    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    7.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8890    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6890    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6792    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2377    3.0644    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  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 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  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 14  1  0  0  0  0
 13 20  2  0  0  0  0
 17 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 18  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 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
M  END
>  <Mol_ID> (419)
3186

>  <Formula> (419)
C28H28ClN3O3

>  <MolWeight> (419)
489.99322

>  <Cat> (419)
S7959

>  <Name> (419)
SIS3 HCl

>  <Synonyms> (419)
N/A

>  <Target> (419)
TGF-beta/Smad

>  <Form> (419)
hydrochloride

>  <CAS> (419)
521984-48-5

>  <URL> (419)
https://www.selleckchem.com/products/sis3-hcl.html

$$$$
Necrosulfonamide.cdx
csChFnd80/01112413112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.0903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2132    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5447    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5447    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2132    2.3409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    3.6331    0.0000 N   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
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6734    2.7283    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   18.5270    4.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9523    2.1588    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  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  3 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
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  2  0  0  0  0
 17 28  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (420)
3199

>  <Formula> (420)
C18H15N5O6S2

>  <MolWeight> (420)
461.4716

>  <Cat> (420)
S8251

>  <Name> (420)
Necrosulfonamide

>  <Synonyms> (420)
N/A

>  <Target> (420)
Mixed Lineage Kinase

>  <Form> (420)
free base

>  <CAS> (420)
1360614-48-7

>  <URL> (420)
http://selleckchem.com/products/necrosulfonamide.html

$$$$
CFSE.cdx
csChFnd80/01112413112D

 82 92  0  0  0  0  0  0  0  0999 V2000
    3.6373   11.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368   10.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    7.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.4377    8.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.8315    3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6989    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.9642    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3721    1.7626    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
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (421)
3208

>  <Formula> (421)
C58H38N2O22

>  <MolWeight> (421)
1114.92252

>  <Cat> (421)
S8269

>  <Name> (421)
CFSE

>  <Synonyms> (421)
Carboxyfluorescein succinimidyl ester, 5(6)-Carboxyfluorescein diacetate succinimidyl ester, CFDA-SE, 5(6)-CFDA N-succinmidyl ester

>  <Target> (421)
Dyes

>  <Form> (421)
Free Base

>  <CAS> (421)
150347-59-4

>  <URL> (421)
http://selleckchem.com/products/cfse.html

$$$$
GGTI 298.cdx
csChFnd80/01112413112D

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 20 13  1  0  0  0  0
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 35 36  1  0  0  0  0
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 37 40  1  0  0  0  0
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M  END
>  <Mol_ID> (422)
3223

>  <Formula> (422)
C29H34F3N3O5S

>  <MolWeight> (422)
593.6575696

>  <Cat> (422)
S7466

>  <Name> (422)
GGTI 298 TFA salt

>  <Synonyms> (422)
N/A

>  <Target> (422)
Transferase

>  <Form> (422)
trifluoroacetat

>  <CAS> (422)
1217457-86-7

>  <URL> (422)
http://selleckchem.com/products/ggti-298.html

$$$$
Alantolactone.cdx
csChFnd80/01112413112D

 19 21  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  1  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    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    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  1  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 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
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    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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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
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 10  5  1  0  0  0  0
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  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
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  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (423)
3225

>  <Formula> (423)
C15H20O2

>  <MolWeight> (423)
232.3181

>  <Cat> (423)
S8318

>  <Name> (423)
Alantolactone

>  <Synonyms> (423)
helenin, helenine, Eupatal

>  <Target> (423)
TGF-beta/Smad

>  <Form> (423)
free base

>  <CAS> (423)
546-43-0

>  <URL> (423)
http://selleckchem.com/products/alantolactone.html

$$$$
CA-074 methyl ester.cdx
csChFnd80/01112413112D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    0.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6746    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0995    2.8756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3119    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3119    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5244    2.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8033    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7401    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0401    4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6707    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0944    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4259    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4663    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3756    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
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 11  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 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 19  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <Mol_ID> (424)
3251

>  <Formula> (424)
C19H31N3O6

>  <MolWeight> (424)
397.46594

>  <Cat> (424)
S7420

>  <Name> (424)
CA-074 methyl ester (CA-074 Me)

>  <Synonyms> (424)
Cathepsin B Inhibitor IV

>  <Target> (424)
Cathepsin B,Cysteine Protease

>  <Form> (424)
free base

>  <CAS> (424)
147859-80-1

>  <URL> (424)
http://selleckchem.com/products/ca-074-methyl-ester.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/01112413112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7155    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8580    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4792    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0004    3.9467    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   13.7579    3.4605    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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (425)
3255

>  <Formula> (425)
C15H18ClNaO4

>  <MolWeight> (425)
320.74379

>  <Cat> (425)
S8244

>  <Name> (425)
Etomoxir sodium salt

>  <Synonyms> (425)
(R)-(+)-Etomoxir sodium salt

>  <Target> (425)
Apoptosis related,CPT,Transferase

>  <Form> (425)
sodium salt

>  <CAS> (425)
828934-41-4

>  <URL> (425)
http://selleckchem.com/products/etomoxir-na-salt.html

$$$$
CZ415.cdx
csChFnd80/01112413112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.3668    4.2000    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
    4.5792    2.1000    0.0000 N   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
    5.7917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 N   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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    2.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7917    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2166    0.0000    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
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   10.6414    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.3024    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
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 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 10  1  0  0  0  0
 11 21  2  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
 24 25  2  0  0  0  0
 25 11  1  0  0  0  0
 23 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
 16 32  1  6  0  0  0
M  END
>  <Mol_ID> (426)
3257

>  <Formula> (426)
C22H29N5O4S

>  <MolWeight> (426)
459.56176

>  <Cat> (426)
S8298

>  <Name> (426)
CZ415

>  <Synonyms> (426)
N/A

>  <Target> (426)
mTOR

>  <Form> (426)
free base

>  <CAS> (426)
1429639-50-8

>  <URL> (426)
http://selleckchem.com/products/cz415.html

$$$$
THZ1.cdx
csChFnd80/01112413112D

 43 45  0  0  0  0  0  0  0  0999 V2000
   19.0276   16.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6653   15.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6552   14.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0075   14.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.6920   13.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9673   10.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6050    9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3196   10.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2941   12.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4127   10.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1752   11.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (427)
3273

>  <Formula> (427)
C31H30Cl3N7O2

>  <MolWeight> (427)
638.9746

>  <Cat> (427)
S7549

>  <Name> (427)
THZ1 2HCl

>  <Synonyms> (427)
N/A

>  <Target> (427)
CDK

>  <Form> (427)
dihydrochloride

>  <CAS> (427)
2095433-94-4

>  <URL> (427)
http://selleckchem.com/products/thz1.html

$$$$
MI-463.cdx
csChFnd80/01112413112D

 34 38  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (428)
3295

>  <Formula> (428)
C24H23F3N6S

>  <MolWeight> (428)
484.5398296

>  <Cat> (428)
S7816

>  <Name> (428)
MI-463

>  <Synonyms> (428)
N/A

>  <Target> (428)
Histone Methyltransferase,MLL

>  <Form> (428)
free base

>  <CAS> (428)
1628317-18-9

>  <URL> (428)
http://selleckchem.com/products/mi-463.html

$$$$
S7743-CCT196969.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (429)
3301

>  <Formula> (429)
C27H24FN7O3

>  <MolWeight> (429)
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>  <Name> (429)
CCT196969

>  <Synonyms> (429)
N/A

>  <Target> (429)
Raf,Src

>  <Form> (429)
free base

>  <CAS> (429)
1163719-56-9

>  <URL> (429)
http://selleckchem.com/products/cct196969.html

$$$$
LY2857785.cdx
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>  <Mol_ID> (430)
3303

>  <Formula> (430)
C26H36N6O

>  <MolWeight> (430)
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>  <Cat> (430)
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>  <Name> (430)
LY2857785

>  <Synonyms> (430)
N/A

>  <Target> (430)
CDK

>  <Form> (430)
free base

>  <CAS> (430)
1619903-54-6

>  <URL> (430)
http://selleckchem.com/products/ly2857785.html

$$$$
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>  <Mol_ID> (431)
3305

>  <Formula> (431)
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>  <MolWeight> (431)
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>  <Cat> (431)
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>  <Name> (431)
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>  <Synonyms> (431)
N/A

>  <Target> (431)
S1P Receptor

>  <Form> (431)
free base

>  <CAS> (431)
383150-41-2

>  <URL> (431)
http://selleckchem.com/products/jte-013.html

$$$$

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M  END
>  <Mol_ID> (432)
3306

>  <Formula> (432)
C25H27N7O3S2

>  <MolWeight> (432)
537.65698

>  <Cat> (432)
S1099

>  <Name> (432)
SKLB4771 (FLT3-IN-1)

>  <Synonyms> (432)
N/A

>  <Target> (432)
FLT3

>  <Form> (432)
Free Base

>  <CAS> (432)
1370256-78-2

>  <URL> (432)
http://www.selleck.cn/products/sklb4771-flt3-in1.html

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (433)
3310

>  <Formula> (433)
C30H42N8O3

>  <MolWeight> (433)
562.70628

>  <Cat> (433)
S8412

>  <Name> (433)
Naquotinib(ASP8273)

>  <Synonyms> (433)
N/A

>  <Target> (433)
EGFR

>  <Form> (433)
free base

>  <CAS> (433)
1448232-80-1

>  <URL> (433)
http://selleckchem.com/products/naquotinib-asp8273.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (434)
3313

>  <Formula> (434)
C25H23ClN6O3

>  <MolWeight> (434)
490.94152

>  <Cat> (434)
S8166

>  <Name> (434)
tirabrutinib(ONO-4059) hydrochloride

>  <Synonyms> (434)
GS-4059

>  <Target> (434)
BTK

>  <Form> (434)
hydrochloride

>  <CAS> (434)
1439901-97-9

>  <URL> (434)
http://selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/01112413112D

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 10 18  1  0  0  0  0
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 25 19  1  0  0  0  0
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  3 35  1  0  0  0  0
M  END
>  <Mol_ID> (435)
3327

>  <Formula> (435)
C26H31ClN6O2

>  <MolWeight> (435)
495.01634

>  <Cat> (435)
S7824

>  <Name> (435)
Nazartinib (EGF816)

>  <Synonyms> (435)
NVS-816

>  <Target> (435)
EGFR

>  <Form> (435)
free base

>  <CAS> (435)
1508250-71-2

>  <URL> (435)
http://selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
BLU-554.cdx
csChFnd80/01112413112D

 34 37  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 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (436)
3333

>  <Formula> (436)
C24H24Cl2N4O4

>  <MolWeight> (436)
503.37776

>  <Cat> (436)
S8503

>  <Name> (436)
Fisogatinib (BLU-554)

>  <Synonyms> (436)
N/A

>  <Target> (436)
FGFR

>  <Form> (436)
free base

>  <CAS> (436)
1707289-21-1

>  <URL> (436)
http://selleckchem.com/products/blu-554.html

$$$$
Cl-amidine.cdx
csChFnd80/01112413112D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8783    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2734    1.3951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8783    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0865    3.4879    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  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
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M  END
>  <Mol_ID> (437)
3346

>  <Formula> (437)
C16H20ClF3N4O4

>  <MolWeight> (437)
424.8026096

>  <Cat> (437)
S8141

>  <Name> (437)
Cl-amidine

>  <Synonyms> (437)
N/A

>  <Target> (437)
Apoptosis related,Immunology & Inflammation related,PAD

>  <Form> (437)
trifluoroacetate

>  <CAS> (437)
1043444-18-3

>  <URL> (437)
http://selleckchem.com/products/cl-amidine.html

$$$$
TAS-102.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (438)
3352

>  <Formula> (438)
C29H34Cl2F6N8O12

>  <MolWeight> (438)
871.5230792

>  <Cat> (438)
S8539

>  <Name> (438)
TAS-102

>  <Synonyms> (438)
Trifluridine-Tipiracil Hydrochloride Mixture

>  <Target> (438)
DNA/RNA Synthesis,Thymidylate Synthase

>  <Form> (438)
hydrochloride

>  <CAS> (438)
733030-01-8

>  <URL> (438)
http://selleckchem.com/products/tas-102.html

$$$$
ARS-853.cdx
csChFnd80/01112413112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (439)
3353

>  <Formula> (439)
C22H29ClN4O3

>  <MolWeight> (439)
432.94366

>  <Cat> (439)
S8156

>  <Name> (439)
ARS-853 (ARS853)

>  <Synonyms> (439)
N/A

>  <Target> (439)
Apoptosis related,Ras

>  <Form> (439)
free base

>  <CAS> (439)
1629268-00-3

>  <URL> (439)
http://selleckchem.com/products/ars-853.html

$$$$
AD80.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (440)
3360

>  <Formula> (440)
C22H19F4N7O

>  <MolWeight> (440)
473.4261728

>  <Cat> (440)
S8518

>  <Name> (440)
AD80

>  <Synonyms> (440)
N/A

>  <Target> (440)
c-RET,S6 Kinase,Src

>  <Form> (440)
free base

>  <CAS> (440)
1384071-99-1

>  <URL> (440)
http://selleckchem.com/products/ad80.html

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (441)
3365

>  <Formula> (441)
C17H20F2N4O3S

>  <MolWeight> (441)
398.4275064

>  <Cat> (441)
S8565

>  <Name> (441)
Omarigliptin (MK-3102)

>  <Synonyms> (441)
N/A

>  <Target> (441)
DPP

>  <Form> (441)
free base

>  <CAS> (441)
1226781-44-7

>  <URL> (441)
http://selleckchem.com/products/omarigliptin-mk-3102.html

$$$$
INF39.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (442)
3367

>  <Formula> (442)
C12H13ClO2

>  <MolWeight> (442)
224.68342

>  <Cat> (442)
S8559

>  <Name> (442)
INF39

>  <Synonyms> (442)
N/A

>  <Target> (442)
NLRP3

>  <Form> (442)
free base

>  <CAS> (442)
866028-26-4

>  <URL> (442)
http://selleckchem.com/products/inf39.html

$$$$
3BDO.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (443)
3372

>  <Formula> (443)
C18H17NO5

>  <MolWeight> (443)
327.33128

>  <Cat> (443)
S8317

>  <Name> (443)
3BDO

>  <Synonyms> (443)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (443)
Apoptosis related,Autophagy,FKBP,mTOR

>  <Form> (443)
free base

>  <CAS> (443)
890405-51-3

>  <URL> (443)
http://selleckchem.com/products/3bdo.html

$$$$
GBT440.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (444)
3380

>  <Formula> (444)
C19H19N3O3

>  <MolWeight> (444)
337.37246

>  <Cat> (444)
S8540

>  <Name> (444)
Voxelotor (GBT440)

>  <Synonyms> (444)
GTx011

>  <Target> (444)
Others

>  <Form> (444)
free base

>  <CAS> (444)
1446321-46-5

>  <URL> (444)
http://selleckchem.com/products/gbt440.html

$$$$
LM-5005.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (445)
3382

>  <Formula> (445)
C25H31N5O4

>  <MolWeight> (445)
465.54474

>  <Cat> (445)
S8305

>  <Name> (445)
TRC051384

>  <Synonyms> (445)
N/A

>  <Target> (445)
HSP (HSP90)

>  <Form> (445)
free base

>  <CAS> (445)
867164-40-7

>  <URL> (445)
http://selleckchem.com/products/trc051384.html

$$$$
Marinopyrrole A (Maritoclax).cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (446)
3383

>  <Formula> (446)
C22H12Cl4N2O4

>  <MolWeight> (446)
510.15368

>  <Cat> (446)
S7126

>  <Name> (446)
Marinopyrrole A (Maritoclax)

>  <Synonyms> (446)
N/A

>  <Target> (446)
Bcl-2

>  <Form> (446)
free base

>  <CAS> (446)
1227962-62-0

>  <URL> (446)
http://selleckchem.com/products/marinopyrrole-a-maritoclax.html

$$$$
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA).cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (447)
3391

>  <Formula> (447)
C10H7NO3

>  <MolWeight> (447)
189.16748

>  <Cat> (447)
S8612

>  <Name> (447)
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA)

>  <Synonyms> (447)
N/A

>  <Target> (447)
MCT

>  <Form> (447)
free base

>  <CAS> (447)
28166-41-8

>  <URL> (447)
http://selleckchem.com/products/alpha-cyano-4-hydroxycinnamic-acid-alpha-chca.html

$$$$
PRN1371.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (448)
3398

>  <Formula> (448)
C26H30Cl2N6O4

>  <MolWeight> (448)
561.4602

>  <Cat> (448)
S8578

>  <Name> (448)
PRN1371

>  <Synonyms> (448)
N/A

>  <Target> (448)
CSF-1R,FGFR

>  <Form> (448)
free base

>  <CAS> (448)
1802929-43-6

>  <URL> (448)
http://selleckchem.com/products/prn1371.html

$$$$
AG-881.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (449)
3399

>  <Formula> (449)
C14H13ClF6N6

>  <MolWeight> (449)
414.7366392

>  <Cat> (449)
S8611

>  <Name> (449)
Vorasidenib (AG-881)

>  <Synonyms> (449)
N/A

>  <Target> (449)
Dehydrogenase

>  <Form> (449)
free base

>  <CAS> (449)
1644545-52-7

>  <URL> (449)
http://selleckchem.com/products/ag-881.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (450)
3402

>  <Formula> (450)
C29H44N8O3

>  <MolWeight> (450)
552.71146

>  <Cat> (450)
S7754

>  <Name> (450)
Gilteritinib (ASP2215)

>  <Synonyms> (450)
N/A

>  <Target> (450)
Axl,FLT3

>  <Form> (450)
free base

>  <CAS> (450)
1254053-43-4

>  <URL> (450)
http://selleckchem.com/products/gilteritinib-asp2215.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (451)
3404

>  <Formula> (451)
C22H19FN4O2

>  <MolWeight> (451)
390.4102632

>  <Cat> (451)
S8567

>  <Name> (451)
Tucidinostat (Chidamide)

>  <Synonyms> (451)
HBI-8000, CS-055

>  <Target> (451)
HDAC

>  <Form> (451)
free base

>  <CAS> (451)
1616493-44-7

>  <URL> (451)
http://selleckchem.com/products/tucidinostat-chidamide.html

$$$$
ACSS2 inhibitor.cdx
csChFnd80/01112413112D

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  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
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  5 13  1  0  0  0  0
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 14 16  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  2  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
 24 11  1  0  0  0  0
 12 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 12  1  0  0  0  0
M  END
>  <Mol_ID> (452)
3416

>  <Formula> (452)
C20H18N4O2S2

>  <MolWeight> (452)
410.51252

>  <Cat> (452)
S8588

>  <Name> (452)
ACSS2 inhibitor

>  <Synonyms> (452)
N/A

>  <Target> (452)
ACSS2,RSV

>  <Form> (452)
free base

>  <CAS> (452)
508186-14-9

>  <URL> (452)
http://selleckchem.com/products/acss2-inhibitor.html

$$$$
MKC-3946.cdx
csChFnd80/01112413112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7904    3.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3514    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0979    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0551    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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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 12 13  2  0  0  0  0
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M  END
>  <Mol_ID> (453)
3425

>  <Formula> (453)
C21H20N2O3S

>  <MolWeight> (453)
380.4601

>  <Cat> (453)
S8286

>  <Name> (453)
MKC-3946

>  <Synonyms> (453)
N/A

>  <Target> (453)
IRE1

>  <Form> (453)
free base

>  <CAS> (453)
1093119-54-0

>  <URL> (453)
http://selleckchem.com/products/mkc-3946.html

$$$$
S3649 Ceftazidime.cdx
csChFnd80/01112413112D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.3974    7.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919    6.5588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1185    8.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7295    7.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    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
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    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
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   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
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  3  8  1  0  0  0  0
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  7 11  1  0  0  0  0
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  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
 23 28  2  0  0  0  0
 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> (454)
3426

>  <Formula> (454)
C22H22N6O7S2

>  <MolWeight> (454)
546.57608

>  <Cat> (454)
S3649

>  <Name> (454)
Ceftazidime

>  <Synonyms> (454)
GR20263

>  <Target> (454)
Anti-infection,Selection Antibiotics for Transfected Cell

>  <Form> (454)
inner salt

>  <CAS> (454)
72558-82-8

>  <URL> (454)
http://selleckchem.com/products/ceftazidime.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/01112413112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.4396    0.0000 I   0  3  0  0  0  0  0  0  0  0  0  0
    4.5634    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (455)
3431

>  <Formula> (455)
C12H8ClI

>  <MolWeight> (455)
314.54939

>  <Cat> (455)
S8639

>  <Name> (455)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (455)
N/A

>  <Target> (455)
NADPH-oxidase,NOS,ROS,TRP Channel

>  <Form> (455)
chloride

>  <CAS> (455)
4673-26-1

>  <URL> (455)
http://selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
octocrylene.cdx
csChFnd80/01112413112D

 27 28  0  0  0  0  0  0  0  0999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (456)
3441

>  <Formula> (456)
C24H27NO2

>  <MolWeight> (456)
361.47668

>  <Cat> (456)
S1750

>  <Name> (456)
Octocrylene

>  <Synonyms> (456)
N/A

>  <Target> (456)
Others

>  <Form> (456)
free base

>  <CAS> (456)
6197-30-4

>  <URL> (456)
http://selleckchem.com/products/octocrylene.html

$$$$
FM-381.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (457)
3442

>  <Formula> (457)
C24H24N6O2

>  <MolWeight> (457)
428.48636

>  <Cat> (457)
S8541

>  <Name> (457)
FM-381

>  <Synonyms> (457)
N/A

>  <Target> (457)
JAK

>  <Form> (457)
free base

>  <CAS> (457)
2226521-65-7

>  <URL> (457)
http://selleckchem.com/products/fm-381.html

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (458)
3447

>  <Formula> (458)
C10H11N5O4

>  <MolWeight> (458)
265.22544

>  <Cat> (458)
S8608

>  <Name> (458)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (458)
N/A

>  <Target> (458)
SAM MTase,Transferase

>  <Form> (458)
free base

>  <CAS> (458)
34240-05-6

>  <URL> (458)
http://selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
H3B-6527.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (459)
3456

>  <Formula> (459)
C29H34Cl2N8O4

>  <MolWeight> (459)
629.53746

>  <Cat> (459)
S8675

>  <Name> (459)
H3B-6527

>  <Synonyms> (459)
N/A

>  <Target> (459)
FGFR

>  <Form> (459)
free base

>  <CAS> (459)
1702259-66-2

>  <URL> (459)
http://selleckchem.com/products/h3b-6527.html

$$$$
S5108 Tylosin.cdx
csChFnd80/01112413112D

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   17.6014   10.0446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7753   13.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319   13.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3082    0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3218    6.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5629   13.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5305    2.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    9.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5271   11.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3597    1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    6.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   11.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0301    9.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9930    7.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3576   13.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2053   13.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  1  1  0  0  0  0
  1  8  1  1  0  0  0
 10  1  1  0  0  0  0
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  6 13  1  0  0  0  0
  7 36  1  6  0  0  0
 12  7  1  0  0  0  0
 19  8  1  0  0  0  0
  9 10  1  6  0  0  0
 15  9  1  0  0  0  0
 29  9  1  0  0  0  0
 11 17  1  0  0  0  0
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 24 15  1  0  0  0  0
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 40 16  2  0  0  0  0
 27 18  1  0  0  0  0
 19 54  1  1  0  0  0
 32 20  1  0  0  0  0
 21 27  1  0  0  0  0
 21 48  1  6  0  0  0
 22 24  1  0  0  0  0
 23 55  1  6  0  0  0
 24 49  1  6  0  0  0
 26 32  1  0  0  0  0
 26 39  1  1  0  0  0
 26 28  1  0  0  0  0
 27 56  1  1  0  0  0
 28 33  2  0  0  0  0
 34 29  1  0  0  0  0
 29 53  1  6  0  0  0
 30 31  1  0  0  0  0
 35 30  2  0  0  0  0
 31 38  1  0  0  0  0
 41 31  2  0  0  0  0
 32 57  1  6  0  0  0
 33 35  1  0  0  0  0
 58 33  1  0  0  0  0
 38 34  1  0  0  0  0
 36 39  1  0  0  0  0
 59 37  1  0  0  0  0
 60 37  1  0  0  0  0
 38 61  1  6  0  0  0
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 44 50  2  0  0  0  0
 63 45  1  0  0  0  0
 50 53  1  0  0  0  0
 64 57  1  0  0  0  0
M  END
>  <Mol_ID> (460)
3462

>  <Formula> (460)
C46H77NO17

>  <MolWeight> (460)
916.10008

>  <Cat> (460)
S5108

>  <Name> (460)
Tylosin

>  <Synonyms> (460)
Fradizine, Tylocine, Tylosine, Tylosin A

>  <Target> (460)
Antibiotics

>  <Form> (460)
free base

>  <CAS> (460)
1401-69-0

>  <URL> (460)
http://selleckchem.com/products/tylosin.html

$$$$
IDO inhibitor 1.cdx
csChFnd80/01112413112D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    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    6.3000    0.0000 C   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
    1.2124    8.4000    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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    3.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    3.3771    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
    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
    6.0622    5.6000    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    6.3000    0.0000 N   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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    8.4000    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    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
   10.9119    8.4000    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
    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
   10.9119    4.2000    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
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 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  8  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 28  1  0  0  0  0
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 20 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (461)
3479

>  <Formula> (461)
C29H35N7O

>  <MolWeight> (461)
497.6345

>  <Cat> (461)
S8557

>  <Name> (461)
IDO inhibitor 1

>  <Synonyms> (461)
N/A

>  <Target> (461)
IDO/TDO

>  <Form> (461)
free base

>  <CAS> (461)
1668565-74-9

>  <URL> (461)
http://selleckchem.com/products/ido-inhibitor-1.html

$$$$
S5175 (-)-Ambroxide.cdx
csChFnd80/01112413112D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4279    3.4069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6384    4.1044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4279    2.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    4.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    3.4069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8697    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    4.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0293    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    5.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    4.8069    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  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  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
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 13  1  0  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (462)
3495

>  <Formula> (462)
C16H28O

>  <MolWeight> (462)
236.39292

>  <Cat> (462)
S5175

>  <Name> (462)
(-)-Ambroxide

>  <Synonyms> (462)
N/A

>  <Target> (462)
Others

>  <Form> (462)
free base

>  <CAS> (462)
6790-58-5

>  <URL> (462)
http://selleckchem.com/products/ambroxide.html

$$$$
PF-06651600.cdx
csChFnd80/01112413112D

 21 23  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    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
    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5326    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
    4.8497    4.9000    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
    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  1  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
    3.6373    4.2000    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    4.2000    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
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    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
  6 10  1  0  0  0  0
 11 10  1  1  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
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (463)
3504

>  <Formula> (463)
C15H19N5O

>  <MolWeight> (463)
285.34426

>  <Cat> (463)
S8538

>  <Name> (463)
Ritlecitinib (PF-06651600)

>  <Synonyms> (463)
N/A

>  <Target> (463)
JAK

>  <Form> (463)
free base

>  <CAS> (463)
1792180-81-4

>  <URL> (463)
http://selleckchem.com/products/pf-06651600.html

$$$$
S5166 Benzoyleneurea.cdx
csChFnd80/01112413112D

 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> (464)
3510

>  <Formula> (464)
C8H6N2O2

>  <MolWeight> (464)
162.14544

>  <Cat> (464)
S5166

>  <Name> (464)
Benzoyleneurea

>  <Synonyms> (464)
2,4-Dihydroxyquinazoline, Quinazolinedione, Quinazoline-2,4-diol

>  <Target> (464)
Bacterial,Transferase

>  <Form> (464)
free base

>  <CAS> (464)
86-96-4

>  <URL> (464)
http://selleckchem.com/products/benzoyleneurea.html

$$$$
S5127 Spiculisporic Acid.cdx
csChFnd80/01112413112D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6166    1.9615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3164    3.1736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1795    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739    2.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8955    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    4.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677    0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161    4.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    4.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151    5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6152    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1160    8.0218    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
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  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
  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 14  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (465)
3513

>  <Formula> (465)
C17H28O6

>  <MolWeight> (465)
328.40062

>  <Cat> (465)
S5127

>  <Name> (465)
Spiculisporic Acid

>  <Synonyms> (465)
4,5-dicarboxy-4-pentadecanolide

>  <Target> (465)
Others

>  <Form> (465)
free base

>  <CAS> (465)
469-77-2

>  <URL> (465)
http://selleckchem.com/products/spiculisporic-acid.html

$$$$
S5086 p-Anisaldehyde.cdx
csChFnd80/01112413112D

 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> (466)
3542

>  <Formula> (466)
C8H8O2

>  <MolWeight> (466)
136.14792

>  <Cat> (466)
S5086

>  <Name> (466)
p-Anisaldehyde

>  <Synonyms> (466)
4-Methoxybenzaldehyde, Anisaldehyde, Anisic aldehyde, P-Methoxybenzaldehyde, 4-Anisaldehyde

>  <Target> (466)
Fungal

>  <Form> (466)
free base

>  <CAS> (466)
123-11-5

>  <URL> (466)
http://selleckchem.com/products/p-anisaldehyde.html

$$$$
S5089 4-Isopropylbenzaldehyde.cdx
csChFnd80/01112413112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2368    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198    2.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2368    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    4.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    6.9990    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
  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  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (467)
3543

>  <Formula> (467)
C10H12O

>  <MolWeight> (467)
148.20168

>  <Cat> (467)
S5089

>  <Name> (467)
4-Isopropylbenzaldehyde

>  <Synonyms> (467)
Cuminaldehyde, Cuminic aldehyde, Cuminal

>  <Target> (467)
Others

>  <Form> (467)
free base

>  <CAS> (467)
122-03-2

>  <URL> (467)
http://selleckchem.com/products/4-isopropylbenzaldehyde.html

$$$$
S5201 Acetylisovaleryltylosin Tartrate.cdx
csChFnd80/01112413112D

 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
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   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
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   26.0641   10.5088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   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
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M  END
>  <Mol_ID> (468)
3549

>  <Formula> (468)
C57H93NO25

>  <MolWeight> (468)
1192.34002

>  <Cat> (468)
S5201

>  <Name> (468)
Acetylisovaleryltylosin Tartrate

>  <Synonyms> (468)
AK105039

>  <Target> (468)
Bacterial

>  <Form> (468)
tartrate

>  <CAS> (468)
63428-13-7

>  <URL> (468)
http://selleckchem.com/products/acetylisovaleryltylosin-tartrate.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (469)
3569

>  <Formula> (469)
C21H17ClF4N4O4

>  <MolWeight> (469)
500.8306928

>  <Cat> (469)
S5077

>  <Name> (469)
Regorafenib (BAY-734506) Monohydrate

>  <Synonyms> (469)
Fluoro-sorafenib, Resihance, Stivarga, regorafaenib monohydrate

>  <Target> (469)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (469)
monohydrate

>  <CAS> (469)
1019206-88-2

>  <URL> (469)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5214 Imidocarb dipropionate.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (470)
3575

>  <Formula> (470)
C25H32N6O5

>  <MolWeight> (470)
496.55878

>  <Cat> (470)
S5214

>  <Name> (470)
Imidocarb dipropionate

>  <Synonyms> (470)
N/A

>  <Target> (470)
Anti-infection

>  <Form> (470)
dipropionate

>  <CAS> (470)
55750-06-6

>  <URL> (470)
http://selleckchem.com/products/Imidocarb-dipropionate.html

$$$$
S5220 D-Pantethine.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (471)
3576

>  <Formula> (471)
C22H42N4O8S2

>  <MolWeight> (471)
554.72088

>  <Cat> (471)
S5220

>  <Name> (471)
D-Pantethine

>  <Synonyms> (471)
Bis-pantethine, Pantetina, Pantomin, Pantosin

>  <Target> (471)
Vitamin

>  <Form> (471)
free base

>  <CAS> (471)
16816-67-4

>  <URL> (471)
http://selleckchem.com/products/d-pantethine.html

$$$$
BGB-3111.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (472)
3582

>  <Formula> (472)
C24H25N5O3

>  <MolWeight> (472)
431.487

>  <Cat> (472)
S8542

>  <Name> (472)
Btk inhibitor 2

>  <Synonyms> (472)
N/A

>  <Target> (472)
BTK

>  <Form> (472)
free base

>  <CAS> (472)
1558036-85-3

>  <URL> (472)
http://selleckchem.com/products/btk-inhibitor-2.html

$$$$
kira6.cdx
csChFnd80/01112413112D

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3583

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C28H25F3N6O

>  <MolWeight> (473)
518.5329096

>  <Cat> (473)
S8658

>  <Name> (473)
kira6

>  <Synonyms> (473)
N/A

>  <Target> (473)
IRE1

>  <CAS> (473)
1589527-65-0

>  <URL> (473)
http://selleckchem.com/products/kira6.html

$$$$
SNS-314.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (474)
3587

>  <Formula> (474)
C18H15ClN6OS2

>  <MolWeight> (474)
430.9343

>  <Cat> (474)
S8699

>  <Name> (474)
SNS-314 Mesylate

>  <Synonyms> (474)
N/A

>  <Target> (474)
Aurora Kinase

>  <Form> (474)
Mesylate

>  <CAS> (474)
1146618-41-8

>  <URL> (474)
http://selleckchem.com/products/sns-314.html

$$$$
RAF709.cdx
csChFnd80/01112413112D

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>  <Mol_ID> (475)
3616

>  <Formula> (475)
C28H29F3N4O4

>  <MolWeight> (475)
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>  <Cat> (475)
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>  <Name> (475)
RAF709

>  <Synonyms> (475)
N/A

>  <Target> (475)
Raf

>  <Form> (475)
free base

>  <CAS> (475)
1628838-42-5

>  <URL> (475)
http://selleckchem.com/products/raf709.html

$$$$
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csChFnd80/01112413112D

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   14.8378    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  3  8  1  0  0  0  0
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  7 11  1  0  0  0  0
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 15 17  1  0  0  0  0
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 17 20  1  0  0  0  0
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 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
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 23 29  1  0  0  0  0
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 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> (476)
3619

>  <Formula> (476)
C20H21N7O6S2

>  <MolWeight> (476)
519.55404

>  <Cat> (476)
S5081

>  <Name> (476)
Ceforanide

>  <Synonyms> (476)
N/A

>  <Target> (476)
Bacterial

>  <Form> (476)
free base

>  <CAS> (476)
60925-61-3

>  <URL> (476)
http://selleckchem.com/products/ceforanide.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/01112413112D

 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
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    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (477)
3627

>  <Formula> (477)
C12H10ClN3O

>  <MolWeight> (477)
247.6803

>  <Cat> (477)
S5306

>  <Name> (477)
Forchlorfenuron (CPPU)

>  <Synonyms> (477)
KT-30

>  <Target> (477)
Others

>  <Form> (477)
free base

>  <CAS> (477)
68157-60-8

>  <URL> (477)
http://selleckchem.com/products/forchlorfenuron.html

$$$$
S5307 2'-deoxy-2'-fluoro-2'-C-methyluridine.cdx
csChFnd80/01112413112D

 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
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    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
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 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> (478)
3628

>  <Formula> (478)
C10H13FN2O5

>  <MolWeight> (478)
260.2190232

>  <Cat> (478)
S5307

>  <Name> (478)
PSI-6206 (GS-331007)

>  <Synonyms> (478)
RO-2433

>  <Target> (478)
HCV Protease

>  <Form> (478)
free base

>  <CAS> (478)
863329-66-2

>  <URL> (478)
http://selleckchem.com/products/psi-6206-ro-2433-gs-331007.html

$$$$
S5048 Fosfomycin Disodium.cdx
csChFnd80/01112413112D

 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> (479)
3635

>  <Formula> (479)
C3H5Na2O4P

>  <MolWeight> (479)
182.022701

>  <Cat> (479)
S5048

>  <Name> (479)
Fosfomycin Disodium

>  <Synonyms> (479)
Phosphonemycin Disodium

>  <Target> (479)
Antibiotics,Bacterial

>  <Form> (479)
sodium

>  <CAS> (479)
26016-99-9

>  <URL> (479)
http://selleckchem.com/products/fosfomycin-disodium.html

$$$$
S4880 Cefathiamidine.cdx
csChFnd80/01112413112D

 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> (480)
3639

>  <Formula> (480)
C19H28N4O6S2

>  <MolWeight> (480)
472.57882

>  <Cat> (480)
S4880

>  <Name> (480)
Cefathiamidine

>  <Synonyms> (480)
N/A

>  <Target> (480)
Bacterial

>  <Form> (480)
free base

>  <CAS> (480)
33075-00-2

>  <URL> (480)
http://selleckchem.com/products/cefathiamidine.html

$$$$
S5273 Canrenone.cdx
csChFnd80/01112413112D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    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  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  8  1  1  0  0  0
  3  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  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (481)
3651

>  <Formula> (481)
C22H28O3

>  <MolWeight> (481)
340.45592

>  <Cat> (481)
S5273

>  <Name> (481)
Canrenone

>  <Synonyms> (481)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (481)
Mineralocorticoid Receptor

>  <Form> (481)
free base

>  <CAS> (481)
976-71-6

>  <URL> (481)
http://selleckchem.com/products/canrenone.html

$$$$
S5311 Pyridoxal phosphate.cdx
csChFnd80/01112413112D

 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
    6.0545    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.1801    2.8369    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    4.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    2.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    1.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    4.9150    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
  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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2  9  2  0  0  0  0
  1 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
  4 14  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (482)
3658

>  <Formula> (482)
C8H10NO6P

>  <MolWeight> (482)
247.141861

>  <Cat> (482)
S5311

>  <Name> (482)
Pyridoxal phosphate

>  <Synonyms> (482)
pyridoxal 5'-phosphate, PAL-P, PLP, Vitamin B6 phosphate

>  <Target> (482)
Vitamin

>  <Form> (482)
free base

>  <CAS> (482)
54-47-7

>  <URL> (482)
http://selleckchem.com/products/pyridoxal-phosphate.html

$$$$
S5332 Cefquinome sulfate.cdx
csChFnd80/01112413112D

 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
    9.0310   10.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.0310   11.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202   12.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2450   12.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840    7.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    6.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7198    8.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    6.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443    6.6474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584    7.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    3.0782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.4886    4.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.4498    6.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   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
   10.4993    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0993    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 10  2  0  0  0  0
  1 11  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
  5 10  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
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  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 37  1  1  0  0  0
 18 19  1  0  0  0  0
 18 27  1  6  0  0  0
 19 20  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
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 34  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 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> (483)
3665

>  <Formula> (483)
C23H26N6O9S3

>  <MolWeight> (483)
626.68234

>  <Cat> (483)
S5332

>  <Name> (483)
Cefquinome sulfate

>  <Synonyms> (483)
N/A

>  <Target> (483)
Bacterial

>  <Form> (483)
sulfate

>  <CAS> (483)
118443-89-3

>  <URL> (483)
http://selleckchem.com/products/cefquinome-sulfate.html

$$$$
S5268 Solithromycin.cdx
csChFnd80/01112413112D

 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
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   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
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   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
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   22.7468    7.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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    6.1880    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7173    9.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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
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 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
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 39 40  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  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
 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
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 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> (484)
3675

>  <Formula> (484)
C43H65FN6O10

>  <MolWeight> (484)
845.0088032

>  <Cat> (484)
S5268

>  <Name> (484)
Solithromycin

>  <Synonyms> (484)
CEM-101, OP-1068

>  <Target> (484)
Antibiotics,Bacterial

>  <Form> (484)
free base

>  <CAS> (484)
760981-83-7

>  <URL> (484)
http://selleckchem.com/products/solithromycin.html

$$$$
S5317 UK 5099.cdx
csChFnd80/01112413112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0509    9.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    7.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    7.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   10.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7570    3.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    5.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.6205    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
  1  4  2  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
 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
  6 14  1  0  0  0  0
  9 14  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 20  1  0  0  0  0
 15 20  2  0  0  0  0
  6 15  1  0  0  0  0
  3  8  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (485)
3679

>  <Formula> (485)
C18H12N2O2

>  <MolWeight> (485)
288.30008

>  <Cat> (485)
S5317

>  <Name> (485)
UK 5099

>  <Synonyms> (485)
PF-1005023

>  <Target> (485)
Mitochondrial pyruvate carrier

>  <CAS> (485)
56396-35-1

>  <URL> (485)
http://selleckchem.com/products/uk5099.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/01112413112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4121    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.1302    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
    6.0487    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    4.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5347    2.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3933    4.9385    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
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 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
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (486)
3685

>  <Formula> (486)
C26H33NO2

>  <MolWeight> (486)
391.54572

>  <Cat> (486)
S5233

>  <Name> (486)
Fenretinide (NSC 374551)

>  <Synonyms> (486)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (486)
Retinoid Receptor

>  <Form> (486)
free base

>  <CAS> (486)
65646-68-6

>  <URL> (486)
http://selleckchem.com/products/fenretinide.html

$$$$
S5250 Darunavir.cdx
csChFnd80/01112413112D

 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
    6.0540    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    1.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4603    2.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2667    5.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.4782    2.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.5358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4782    3.8364    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9031    2.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    7.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    8.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2593    0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933    1.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    0.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    4.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    5.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    3.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.8353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2075    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    5.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5499    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422    8.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4671    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    6.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6307    8.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8422   10.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647    8.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    8.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6861    8.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5423    3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2811    0.1922    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
 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
 28 23  1  0  0  0  0
 30 26  1  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 32  2  0  0  0  0
 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> (487)
3687

>  <Formula> (487)
C27H37N3O7S

>  <MolWeight> (487)
547.66358

>  <Cat> (487)
S5250

>  <Name> (487)
Darunavir

>  <Synonyms> (487)
TMC114,DRV

>  <Target> (487)
COVID-19,HIV Protease

>  <Form> (487)
free base

>  <CAS> (487)
206361-99-1

>  <URL> (487)
http://selleckchem.com/products/darunavir.html

$$$$
S5294 Cephalotin acid.cdx
csChFnd80/01112413112D

 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> (488)
3697

>  <Formula> (488)
C16H16N2O6S2

>  <MolWeight> (488)
396.43804

>  <Cat> (488)
S5294

>  <Name> (488)
Cephalotin acid

>  <Synonyms> (488)
Cephalothin, Cefalotin, Cephalothinum

>  <Target> (488)
Antibiotics

>  <Form> (488)
free base

>  <CAS> (488)
153-61-7

>  <URL> (488)
http://selleckchem.com/products/cephalotin-acid.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/01112413112D

 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> (489)
3701

>  <Formula> (489)
C16H25N3O8S

>  <MolWeight> (489)
419.45

>  <Cat> (489)
S5298

>  <Name> (489)
Amoxicillin trihydrate

>  <Synonyms> (489)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate

>  <Target> (489)
Antibiotics,Bacterial

>  <Form> (489)
trihydrate

>  <CAS> (489)
61336-70-7

>  <URL> (489)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5331 Ceftezole sodium.cdx
csChFnd80/01112413112D

 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> (490)
3703

>  <Formula> (490)
C13H11N8NaO4S3

>  <MolWeight> (490)
462.46241

>  <Cat> (490)
S5331

>  <Name> (490)
Ceftezole sodium

>  <Synonyms> (490)
Celoslin sodium, Falomesin sodium

>  <Target> (490)
Bacterial

>  <Form> (490)
sodium salt

>  <CAS> (490)
41136-22-5

>  <URL> (490)
http://selleckchem.com/products/ceftezole-sodium.html

$$$$
S5333 Sulbenicillin Sodium.cdx
csChFnd80/01112413112D

 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> (491)
3704

>  <Formula> (491)
C16H16N2Na2O7S2

>  <MolWeight> (491)
458.41698

>  <Cat> (491)
S5333

>  <Name> (491)
Sulbenicillin Sodium

>  <Synonyms> (491)
Sulfocillin, Sulfobenzylpenicillin

>  <Target> (491)
Antibiotics

>  <Form> (491)
sodium salt

>  <CAS> (491)
28002-18-8

>  <URL> (491)
http://selleckchem.com/products/sulbenicillin-sodium.html

$$$$
S5335 COREY LACTONE DIOL.cdx
csChFnd80/01112413112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.5735    2.7919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5735    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2083    3.2162    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9322    3.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    0.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    0.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    2.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7561    4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    2.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    4.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576    2.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    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
  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  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  1  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  1 13  1  6  0  0  0
  2 14  1  6  0  0  0
M  END
>  <Mol_ID> (492)
3705

>  <Formula> (492)
C8H12O4

>  <MolWeight> (492)
172.17848

>  <Cat> (492)
S5335

>  <Name> (492)
Corey Lactone Diol

>  <Synonyms> (492)
N/A

>  <Target> (492)
Others

>  <Form> (492)
free base

>  <CAS> (492)
32233-40-2

>  <URL> (492)
http://selleckchem.com/products/corey-lactone-diol.html

$$$$
S5515 Penicillin G Procaine.cdx
csChFnd80/01112413112D

 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
   10.3140   10.3513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
    2.9255   11.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8803   10.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   10.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3074    7.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.8454    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2081    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
    2.4206    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
  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  6  0  0  0
 12 13  2  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
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 37 40  1  0  0  0  0
 29 41  1  0  0  0  0
M  END
>  <Mol_ID> (493)
3730

>  <Formula> (493)
C29H40N4O7S

>  <MolWeight> (493)
588.7155

>  <Cat> (493)
S5515

>  <Name> (493)
Penicillin G Procaine

>  <Synonyms> (493)
Procaine benzylpenicillin,PGP

>  <Target> (493)
Antibiotics,Bacterial

>  <Form> (493)
salt

>  <CAS> (493)
6130-64-9

>  <URL> (493)
http://selleckchem.com/products/penicillin-g-procaine.html

$$$$
FGF401.cdx
csChFnd80/01112413112D

 37 40  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    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
    6.0622    4.2000    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
    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 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
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   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
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 10 14  1  0  0  0  0
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 22 17  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 23  1  0  0  0  0
 28 29  2  0  0  0  0
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 35 36  1  0  0  0  0
 31 37  3  0  0  0  0
M  END
>  <Mol_ID> (494)
3737

>  <Formula> (494)
C25H30N8O4

>  <MolWeight> (494)
506.5569

>  <Cat> (494)
S8548

>  <Name> (494)
Roblitinib (FGF401)

>  <Synonyms> (494)
N/A

>  <Target> (494)
FGFR

>  <Form> (494)
free base

>  <CAS> (494)
1708971-55-4

>  <URL> (494)
http://selleckchem.com/products/fgf401.html

$$$$
PK11007.cdx
csChFnd80/01112413112D

 14 14  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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    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    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
  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
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (495)
3739

>  <Formula> (495)
C6H5ClN2O4S

>  <MolWeight> (495)
236.6329

>  <Cat> (495)
S8728

>  <Name> (495)
PK11000

>  <Synonyms> (495)
N/A

>  <Target> (495)
p53

>  <Form> (495)
free base

>  <CAS> (495)
38275-34-2

>  <URL> (495)
https://www.selleckchem.com/products/pk11000.html

$$$$
S3772 5-Hydroxymethylfurfural.cdx
csChFnd80/01112413112D

  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
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    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
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    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> (496)
3740

>  <Formula> (496)
C6H6O3

>  <MolWeight> (496)
126.11004

>  <Cat> (496)
S3772

>  <Name> (496)
5-Hydroxymethylfurfural

>  <Synonyms> (496)
N/A

>  <Target> (496)
Others

>  <Form> (496)
free base

>  <CAS> (496)
67-47-0

>  <URL> (496)
http://selleckchem.com/products/5-hydroxymethylfurfural.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/01112413112D

 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
    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
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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
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    1.2231    6.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5937    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900    8.9827    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
  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> (497)
3744

>  <Formula> (497)
C16H16N3NaO7S2

>  <MolWeight> (497)
449.43391

>  <Cat> (497)
S4833

>  <Name> (497)
Cefoxitin sodium

>  <Synonyms> (497)
N/A

>  <Target> (497)
Antibiotics,Bacterial

>  <Form> (497)
sodium salt

>  <CAS> (497)
33564-30-6

>  <URL> (497)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S4846 Meropenem Trihydrate.cdx
csChFnd80/01112413112D

 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
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   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
    9.7222   24.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  2  6  1  0  0  0  0
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  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (498)
3746

>  <Formula> (498)
C17H31N3O8S

>  <MolWeight> (498)
437.50834

>  <Cat> (498)
S4846

>  <Name> (498)
Meropenem Trihydrate

>  <Synonyms> (498)
N/A

>  <Target> (498)
Bacterial

>  <Form> (498)
trihydrate

>  <CAS> (498)
119478-56-7

>  <URL> (498)
http://selleckchem.com/products/meropenem-trihydrate.html

$$$$
S4850 Flucloxacillin sodium.cdx
csChFnd80/01112413112D

 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
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    6.4868    6.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (499)
3747

>  <Formula> (499)
C19H16ClFN3NaO5S

>  <MolWeight> (499)
475.8536132

>  <Cat> (499)
S4850

>  <Name> (499)
Flucloxacillin sodium

>  <Synonyms> (499)
Floxacillin sodium

>  <Target> (499)
Antibiotics,Bacterial

>  <Form> (499)
sodium salt

>  <CAS> (499)
1847-24-1

>  <URL> (499)
http://selleckchem.com/products/flucloxacillin-sodium.html

$$$$
S4865 Cefetamet pivoxil hydrochloride.cdx
csChFnd80/01112413112D

 37 38  0  0  0  0  0  0  0  0999 V2000
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    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
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   10.9062    4.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (500)
3749

>  <Formula> (500)
C20H26ClN5O7S2

>  <MolWeight> (500)
548.03274

>  <Cat> (500)
S4865

>  <Name> (500)
Cefetamet pivoxil hydrochloride

>  <Synonyms> (500)
N/A

>  <Target> (500)
Antibiotics

>  <Form> (500)
hydrochloride

>  <CAS> (500)
111696-23-2

>  <URL> (500)
http://selleckchem.com/products/cefetamet-pivoxil-hydrochloride.html

$$$$
S5156 4-Methoxysalicylaldehyde.cdx
csChFnd80/01112413112D

 12 12  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (501)
3767

>  <Formula> (501)
C8H8O3

>  <MolWeight> (501)
152.14732

>  <Cat> (501)
S5156

>  <Name> (501)
4-Methoxysalicylaldehyde

>  <Synonyms> (501)
2-Hydroxy-4-methoxybenzaldehyde

>  <Target> (501)
Others

>  <Form> (501)
free base

>  <CAS> (501)
673-22-3

>  <URL> (501)
http://selleckchem.com/products/4-methoxysalicylaldehyde.html

$$$$
S5350 Cefpodoxime proxetil.cdx
csChFnd80/01112413112D

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   10.8857    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  4  1  0  0  0  0
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 14  9  2  0  0  0  0
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 36 32  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (502)
3778

>  <Formula> (502)
C21H27N5O9S2

>  <MolWeight> (502)
557.59718

>  <Cat> (502)
S5350

>  <Name> (502)
Cefpodoxime proxetil

>  <Synonyms> (502)
N/A

>  <Target> (502)
Antibiotics,Bacterial

>  <Form> (502)
free base

>  <CAS> (502)
87239-81-4

>  <URL> (502)
http://selleckchem.com/products/cefpodoxime-proxetil.html

$$$$
S5376 Decyl aldehyde.cdx
csChFnd80/01112413112D

 12 11  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
    7.2746    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
    8.4871    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
    9.6995    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
   10.9119    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
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    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
  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  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (503)
3789

>  <Formula> (503)
C10H20O

>  <MolWeight> (503)
156.2652

>  <Cat> (503)
S5376

>  <Name> (503)
Decyl aldehyde

>  <Synonyms> (503)
Decanal, Capraldehyde, Decanaldehyde

>  <Target> (503)
Others

>  <Form> (503)
free base

>  <CAS> (503)
112-31-2

>  <URL> (503)
http://selleckchem.com/products/decyl-aldehyde.html

$$$$
S5419 1,4-Cineole.cdx
csChFnd80/01112413112D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.2687    2.3659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4116    4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701    1.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680    3.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1100    2.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9078    2.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    4.2289    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  1  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  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (504)
3802

>  <Formula> (504)
C10H18O

>  <MolWeight> (504)
154.24932

>  <Cat> (504)
S5419

>  <Name> (504)
1,4-Cineole

>  <Synonyms> (504)
Isocineole

>  <Target> (504)
TRP Channel

>  <Form> (504)
free base

>  <CAS> (504)
470-67-7

>  <URL> (504)
http://selleckchem.com/products/1-4-cineole.html

$$$$
S5445 AMI-1, free acid.cdx
csChFnd80/01112413112D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.8451    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    1.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    1.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    5.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    1.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6989    3.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3353    1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3359    4.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5483    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7604    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9730    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9729    3.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7606    5.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1854    1.2169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3978    0.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4850    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8850    2.4286    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
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  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  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 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 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
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (505)
3822

>  <Formula> (505)
C21H16N2O9S2

>  <MolWeight> (505)
504.48974

>  <Cat> (505)
S5445

>  <Name> (505)
AMI-1 (free acid)

>  <Synonyms> (505)
N/A

>  <Target> (505)
Histone Methyltransferase,PRMT

>  <Form> (505)
free base

>  <CAS> (505)
134-47-4

>  <URL> (505)
http://selleckchem.com/products/ami-1-free-acid.html

$$$$
S5467 Asarinin.cdx
csChFnd80/01112413112D

 28 33  0  0  0  0  0  0  0  0999 V2000
   15.0470    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2299    0.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9051    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6926    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4801    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6926    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9051    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2299    2.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2676    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1214    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7517    4.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517    3.2711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3012    4.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    2.2308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7370    1.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2897    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285    1.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817    2.7019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5681    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    4.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    5.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    4.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152    5.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8191    2.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  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
  6  7  1  0  0  0  0
 10  6  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  1  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  1  0  0  0
 20 21  2  0  0  0  0
 20 28  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 27  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  2  0  0  0  0
M  END
>  <Mol_ID> (506)
3838

>  <Formula> (506)
C20H18O6

>  <MolWeight> (506)
354.35332

>  <Cat> (506)
S5467

>  <Name> (506)
Asarinin

>  <Synonyms> (506)
Sesamin, Fagarol, Pseudocubebin, Episesamin, Eleutheroside B4

>  <Target> (506)
Others

>  <Form> (506)
free base

>  <CAS> (506)
133-04-0

>  <URL> (506)
http://selleckchem.com/products/asarinin.html

$$$$
S5473 Pivmecillinam hydrochloride.cdx
csChFnd80/01112413112D

 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> (507)
3843

>  <Formula> (507)
C21H34ClN3O5S

>  <MolWeight> (507)
476.02976

>  <Cat> (507)
S5473

>  <Name> (507)
Pivmecillinam hydrochloride

>  <Synonyms> (507)
N/A

>  <Target> (507)
Antibiotics,Bacterial

>  <Form> (507)
hydrochloride

>  <CAS> (507)
32887-03-9

>  <URL> (507)
http://selleckchem.com/products/pivmecillinam-hydrochloride.html

$$$$
S5510 DMNB.cdx
csChFnd80/01112413112D

 16 16  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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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
    6.0622    4.9000    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
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  5  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    6.3000    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 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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    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
  4  8  2  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 12  1  0  0  0  0
  7 10  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
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (508)
3848

>  <Formula> (508)
C9H9NO5

>  <MolWeight> (508)
211.17146

>  <Cat> (508)
S5510

>  <Name> (508)
DMNB

>  <Synonyms> (508)
4,5-dimethoxy-2-nitrobenzaldehyde

>  <Target> (508)
Others

>  <Form> (508)
free base

>  <CAS> (508)
20357-25-9

>  <URL> (508)
http://selleckchem.com/products/dmnb.html

$$$$
S5518 D-Glucose 6-phosphate disodium salt.cdx
csChFnd80/01112413112D

 18 15  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  1  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
    6.0622    1.4000    0.0000 C   0  0  1  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
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    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    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
    9.6995    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3995    0.8876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2032    2.8015    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.7657    0.8327    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  6  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  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (509)
3854

>  <Formula> (509)
C6H11Na2O9P

>  <MolWeight> (509)
304.099441

>  <Cat> (509)
S5518

>  <Name> (509)
D-Glucose 6-phosphate disodium salt

>  <Synonyms> (509)
N/A

>  <Target> (509)
Others

>  <Form> (509)
disodium salt

>  <CAS> (509)
3671-99-6

>  <URL> (509)
http://selleckchem.com/products/d-glucose-6-phosphate-disodium-salt.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/01112413112D

 11 10  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
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  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
    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
    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 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
    7.2746    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  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
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (510)
3867

>  <Formula> (510)
C5H10O5

>  <MolWeight> (510)
150.1299

>  <Cat> (510)
S5544

>  <Name> (510)
D-Ribose

>  <Synonyms> (510)
N/A

>  <Target> (510)
Others

>  <Form> (510)
free base

>  <CAS> (510)
50-69-1

>  <URL> (510)
http://selleckchem.com/products/d-ribose.html

$$$$
S5585 Citronellal.cdx
csChFnd80/01112413112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.7000    0.0000 C   0  0  3  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
    7.2746    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
    3.6373    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
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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
    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
    9.6995    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
  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  2  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
  6 12  1  0  0  0  0
M  END
>  <Mol_ID> (511)
3894

>  <Formula> (511)
C10H18O

>  <MolWeight> (511)
154.24932

>  <Cat> (511)
S5585

>  <Name> (511)
Citronellal

>  <Synonyms> (511)
Rhodinal; 2,3-Dihydrocitral

>  <Target> (511)
Others

>  <Form> (511)
free base

>  <CAS> (511)
106-23-0

>  <URL> (511)
https://www.selleckchem.com/products/citronellal-rhodinal.html

$$$$
S5635 L-cysteine.cdx
csChFnd80/01112413112D

  7  6  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    0.0000    0.0000 N   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
    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 S   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
    4.8497    1.4000    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
  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> (512)
3911

>  <Formula> (512)
C3H7NO2S

>  <MolWeight> (512)
121.15818

>  <Cat> (512)
S5635

>  <Name> (512)
L-cysteine

>  <Synonyms> (512)
N/A

>  <Target> (512)
Others

>  <Form> (512)
free base

>  <CAS> (512)
52-90-4

>  <URL> (512)
http://selleckchem.com/products/l-cysteine.html

$$$$
S4891 1-Aminohydantoin Hydrochloride.cdx
csChFnd80/01112413112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.5990    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    2.1507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    0.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    2.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    3.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5168    0.7899    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
>  <Mol_ID> (513)
3920

>  <Formula> (513)
C3H6ClN3O2

>  <MolWeight> (513)
151.55164

>  <Cat> (513)
S4891

>  <Name> (513)
1-Aminohydantoin Hydrochloride

>  <Synonyms> (513)
N/A

>  <Target> (513)
Others

>  <Form> (513)
HCl

>  <CAS> (513)
2827-56-7

>  <URL> (513)
http://selleckchem.com/products/1-aminohydantoin-hydrochloride.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/01112413112D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    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    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    1.4000    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
    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
    6.0622    1.4000    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
    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
    6.0622    5.6000    0.0000 O   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
    8.4871    8.4000    0.0000 C   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
   10.9119    8.4000    0.0000 N   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
   13.3368    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    6.4876    0.0000 C   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
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    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
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    2.6677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    4.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0798    2.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    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
  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 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
 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
 21 23  1  0  0  0  0
 19 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 28  1  0  0  0  0
  2 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <Mol_ID> (514)
3926

>  <Formula> (514)
C22H23ClN4O7S

>  <MolWeight> (514)
522.95862

>  <Cat> (514)
S5240

>  <Name> (514)
Lenvatinib (E7080) Mesylate

>  <Synonyms> (514)
E7080 mesylate

>  <Target> (514)
c-Kit,c-RET,FGFR,PDGFR,VEGFR

>  <Form> (514)
Mesylate

>  <CAS> (514)
857890-39-2

>  <URL> (514)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5247 Selamectin.cdx
csChFnd80/01112413112D

 58 64  0  0  0  0  0  0  0  0999 V2000
   10.8837    4.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6767    4.1772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6767    2.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8837    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837    6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1101    4.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3173   10.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1101    2.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861    2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4861    9.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   10.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  2  1  0  0  0  0
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 27  4  2  0  0  0  0
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 13  5  1  0  0  0  0
 30  5  2  0  0  0  0
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 53 55  1  0  0  0  0
 55 54  1  0  0  0  0
M  END
>  <Mol_ID> (515)
3927

>  <Formula> (515)
C43H63NO11

>  <MolWeight> (515)
769.96042

>  <Cat> (515)
S5247

>  <Name> (515)
Selamectin

>  <Synonyms> (515)
UK-124114

>  <Target> (515)
Parasite

>  <Form> (515)
free base

>  <CAS> (515)
220119-17-5

>  <URL> (515)
https://www.selleckchem.com/products/selamectin.html

$$$$
S5351 Cefmetazole sodium.cdx
csChFnd80/01112413112D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.7133    4.4389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1181    4.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7133    3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    4.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3348    5.1413    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    2.0441    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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M  END
>  <Mol_ID> (516)
3933

>  <Formula> (516)
C15H16N7NaO5S3

>  <MolWeight> (516)
493.51621

>  <Cat> (516)
S5351

>  <Name> (516)
Cefmetazole sodium

>  <Synonyms> (516)
Sodium cefmetazole

>  <Target> (516)
Antibiotics

>  <Form> (516)
sodium salt

>  <CAS> (516)
56796-39-5

>  <URL> (516)
https://www.selleckchem.com/products/cefmetazole-sodium.html

$$$$
S5352 Cefminox Sodium.cdx
csChFnd80/01112413112D

 35 36  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  2  9  1  0  0  0  0
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  3 10  1  0  0  0  0
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 19 20  2  0  0  0  0
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 15 20  1  0  0  0  0
 14 15  1  0  0  0  0
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 22 23  1  0  0  0  0
  8 22  1  1  0  0  0
 25 26  2  0  0  0  0
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 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 30 34  1  6  0  0  0
 28 29  1  0  0  0  0
 27 28  1  0  0  0  0
 24 25  1  0  0  0  0
  8 24  1  6  0  0  0
  7 35  1  1  0  0  0
M  END
>  <Mol_ID> (517)
3934

>  <Formula> (517)
C16H20N7NaO7S3

>  <MolWeight> (517)
541.55747

>  <Cat> (517)
S5352

>  <Name> (517)
Cefminox Sodium

>  <Synonyms> (517)
Meicelin, MT-141

>  <Target> (517)
Bacterial

>  <Form> (517)
sodium salt

>  <CAS> (517)
75498-96-3

>  <URL> (517)
http://selleckchem.com/products/cefminox-sodium.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/01112413112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (518)
3941

>  <Formula> (518)
C23H28O8

>  <MolWeight> (518)
432.46362

>  <Cat> (518)
S5373

>  <Name> (518)
Pseudolaric Acid B

>  <Synonyms> (518)
N/A

>  <Target> (518)
Fungal

>  <CAS> (518)
82508-31-4

>  <URL> (518)
https://www.selleckchem.com/products/pseudolaric-acid-b.html

$$$$
S5411 Sultamicillin.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (519)
3946

>  <Formula> (519)
C25H30N4O9S2

>  <MolWeight> (519)
594.6571

>  <Cat> (519)
S5411

>  <Name> (519)
Sultamicillin

>  <Synonyms> (519)
N/A

>  <Target> (519)
¦Â-lactamase

>  <Form> (519)
free base

>  <CAS> (519)
76497-13-7

>  <URL> (519)
http://selleckchem.com/products/sultamicillin.html

$$$$
BMS-986205.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (520)
3950

>  <Formula> (520)
C24H24ClFN2O

>  <MolWeight> (520)
410.9115632

>  <Cat> (520)
S8629

>  <Name> (520)
Linrodostat (BMS-986205)

>  <Synonyms> (520)
ONO-7701

>  <Target> (520)
IDO/TDO

>  <Form> (520)
free base

>  <CAS> (520)
1923833-60-6

>  <URL> (520)
https://www.selleckchem.com/products/bms-986205.html

$$$$
S5560 Midecamycin.cdx
csChFnd80/01112413112D

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   10.9240    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    1.4040    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
  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  0  0  0  0
 19 30  1  6  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
 27 35  1  0  0  0  0
 29 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
 36 42  1  0  0  0  0
 43 37  1  6  0  0  0
 40 44  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 47 51  1  6  0  0  0
 48 52  1  1  0  0  0
 48 49  1  0  0  0  0
 49 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
>  <Mol_ID> (521)
3970

>  <Formula> (521)
C41H67NO15

>  <MolWeight> (521)
813.96838

>  <Cat> (521)
S5560

>  <Name> (521)
Midecamycin

>  <Synonyms> (521)
Espinomycin A, Medecamycin A1, Platenomycin B1, Rubimycin, Turimycin P3

>  <Target> (521)
Antibiotics,Bacterial

>  <Form> (521)
free base

>  <CAS> (521)
35457-80-8

>  <URL> (521)
http://selleckchem.com/products/midecamycin.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/01112413112D

 41 45  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    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
    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  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
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   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
    7.2746    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
    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 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
   10.9119    2.8000    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
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2095    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3866    8.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9561   10.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9943    8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    3.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5171    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    6.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    6.3573    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 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    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
    3.6373    7.0000    0.0000 O   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
  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
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  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  1  0  0  0  0
 21 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 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  8 12  1  0  0  0  0
 12 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  8  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (522)
3976

>  <Formula> (522)
C30H34N8O3

>  <MolWeight> (522)
554.64276

>  <Cat> (522)
S8724

>  <Name> (522)
Lazertinib

>  <Synonyms> (522)
YH25448,GNS-1480

>  <Target> (522)
EGFR

>  <Form> (522)
free base

>  <CAS> (522)
1903008-80-9

>  <URL> (522)
http://selleckchem.com/products/lazertinib-yh25448-gns-1480.html

$$$$
S4986 Latamoxef sodium.cdx
csChFnd80/01112413112D

 39 40  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4873    7.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    7.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4873    6.3000    0.0000 C   0  0  2  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
   13.5493    8.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7298    8.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6957    9.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8283    7.7726    0.0000 N   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
   15.7651    8.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651   10.0255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9120    7.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6996    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7298    9.8146    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
   12.3369    7.6421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8981    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762    8.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1245    8.3420    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
    4.6622    6.3000    0.0000 O   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
    7.5280   10.5085    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9529   10.5207    0.0000 O   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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6553   10.6712    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4618   10.4918    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4677    2.7943    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.4873    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  6  0  0  0
  6 18  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 19  1  0  0  0  0
 14  4  1  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 15 17  1  6  0  0  0
 18 21  1  0  0  0  0
 19 14  1  0  0  0  0
 20  3  2  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
  1 23  1  1  0  0  0
 24 10  2  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 16  2  0  0  0  0
 28 17  2  0  0  0  0
 29 22  2  0  0  0  0
 30 22  1  0  0  0  0
 31  8  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  2  0  0  0  0
 34 29  1  0  0  0  0
 35 32  1  0  0  0  0
 36 23  1  0  0  0  0
  3  2  1  0  0  0  0
 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> (523)
3980

>  <Formula> (523)
C20H18N6Na2O9S

>  <MolWeight> (523)
564.43626

>  <Cat> (523)
S4986

>  <Name> (523)
Latamoxef sodium

>  <Synonyms> (523)
Moxalactam Disodium, FestamoxinLy, Shiomarin, Ly 127935, 6059 S

>  <Target> (523)
Antibiotics,Bacterial

>  <CAS> (523)
64953-12-4

>  <URL> (523)
https://www.selleckchem.com/products/latamoxef-sodium.html

$$$$
S9337 Ethyl vanillin acetate.cdx
csChFnd80/01112413112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8536    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    5.6066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    6.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    5.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4966    2.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    0.0000    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
  4  8  1  0  0  0  0
  5  9  2  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 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <Mol_ID> (524)
4001

>  <Formula> (524)
C11H12O4

>  <MolWeight> (524)
208.21058

>  <Cat> (524)
S9337

>  <Name> (524)
Ethyl vanillin acetate

>  <Target> (524)
Others

>  <Form> (524)
free base

>  <CAS> (524)
72207-94-4

>  <URL> (524)
https://www.selleckchem.com/products/ethyl-vanillin-acetate.html

$$$$

csChFnd80/01112413112D

 41 45  0  0  0  0  0  0  0  0999 V2000
    7.8249    5.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8249    4.5640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5250    7.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8168    3.5722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4893    6.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6661    5.2642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4893    4.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7372    7.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1619    8.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1651    3.2090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1166    2.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5201    3.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5120    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8750    5.9189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1375    7.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    9.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3499    7.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7047    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2722    5.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    7.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4617    3.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4049    8.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0532    6.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4649    1.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.9968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1166    0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043    0.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288    0.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7002    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
    2.4245    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9124    7.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384    9.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937    7.1896    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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  2  0  0  0  0
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 15 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  1  0  0  0
 17 18  1  1  0  0  0
  7 19  1  1  0  0  0
  6 20  1  1  0  0  0
  1 21  1  1  0  0  0
  2 22  1  6  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
 10 26  1  6  0  0  0
 11 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  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  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
 21 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (525)
4039

>  <Formula> (525)
C32H40O8

>  <MolWeight> (525)
552.6552

>  <Cat> (525)
S9410

>  <Name> (525)
Euphorbia factor L1

>  <Target> (525)
Apoptosis related

>  <CAS> (525)
76376-43-7

>  <URL> (525)
https://www.selleckchem.com/products/euphorbia-factor-l1.html

$$$$
S9414 Cyasterone.cdx
csChFnd80/01112413112D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.3112    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1113    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    5.5776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6034    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1113    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231    6.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1113    6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    6.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    3.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8982    5.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0056    7.3708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6786    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4524    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    4.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2998    6.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6580    6.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9171    6.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7632    8.2805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8995    7.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2402    4.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007    8.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086    9.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3366    7.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0231    6.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3246    9.0299    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  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
  3  9  1  0  0  0  0
  3 10  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 37  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 14 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  6  0  0  0
 15 22  1  1  0  0  0
 16 23  1  0  0  0  0
 16 38  1  1  0  0  0
 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  1  0  0  0
 24 26  1  0  0  0  0
 28 25  1  6  0  0  0
 26 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 36  2  0  0  0  0
 32 34  1  0  0  0  0
  8 39  1  6  0  0  0
 20 40  1  6  0  0  0
M  END
>  <Mol_ID> (526)
4043

>  <Formula> (526)
C29H44O8

>  <MolWeight> (526)
520.65486

>  <Cat> (526)
S9414

>  <Name> (526)
Cyasterone

>  <Target> (526)
EGFR

>  <Form> (526)
free base

>  <CAS> (526)
17086-76-9

>  <URL> (526)
https://www.selleckchem.com/products/cyasterone.html

$$$$
S9416 Triptonide.cdx
csChFnd80/01112413112D

 27 33  0  0  0  0  0  0  0  0999 V2000
    3.4990    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    4.4920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1224    3.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1511    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    5.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    5.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676    6.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5894    7.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    5.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    2.3919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2896    3.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0764    3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.5003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027    3.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7112    5.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7044    2.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2920    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
 11 12  2  0  0  0  0
 16  1  1  0  0  0  0
  4 13  1  1  0  0  0
  1 23  1  0  0  0  0
  3 14  1  6  0  0  0
 20 23  1  0  0  0  0
  1 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 16 18  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 19 21  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  6  0  0  0
 20  3  1  0  0  0  0
 22  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
 16 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (527)
4044

>  <Formula> (527)
C20H22O6

>  <MolWeight> (527)
358.38508

>  <Cat> (527)
S9416

>  <Name> (527)
Triptonide

>  <Target> (527)
Wnt/beta-catenin

>  <Form> (527)
free base

>  <CAS> (527)
38647-11-9

>  <URL> (527)
https://www.selleckchem.com/products/triptonide.html

$$$$
S9422 Diosbulbin B.cdx
csChFnd80/01112413112D

 30 35  0  0  0  0  0  0  0  0999 V2000
    5.9167    1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    3.5221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5629    4.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3503    3.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3503    2.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5627    1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0997    2.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    3.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1376    1.4226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7821    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157    4.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2465    5.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9253    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0807    5.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302    8.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3772    8.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    9.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    0.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5831    0.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    5.1454    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  3 16  1  0  0  0  0
  7 16  1  0  0  0  0
 11 17  1  0  0  0  0
  9 17  1  0  0  0  0
  2 18  2  0  0  0  0
 12 19  2  0  0  0  0
  4 20  1  1  0  0  0
 21 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
 21 25  1  0  0  0  0
 15 23  1  6  0  0  0
  7 26  1  1  0  0  0
  6 27  1  1  0  0  0
 11 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  6  0  0  0
M  END
>  <Mol_ID> (528)
4049

>  <Formula> (528)
C19H20O6

>  <MolWeight> (528)
344.3585

>  <Cat> (528)
S9422

>  <Name> (528)
Diosbulbin B

>  <Target> (528)
Others

>  <Form> (528)
free base

>  <CAS> (528)
20086-06-0

>  <URL> (528)
https://www.selleckchem.com/products/diosbulbin-b.html

$$$$
S9436 Pinoresinol dimethyl ether.cdx
csChFnd80/01112413112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.3322    2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    2.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2008    4.1897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5705    4.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.1397    5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5618    5.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5634    8.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7716    7.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7702    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360    4.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    3.9004    0.0000 H   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  1  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  6  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  6  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
  3 30  1  6  0  0  0
M  END
>  <Mol_ID> (529)
4061

>  <Formula> (529)
C22H26O6

>  <MolWeight> (529)
386.43824

>  <Cat> (529)
S9436

>  <Name> (529)
Pinoresinol dimethyl ether

>  <Target> (529)
PDE

>  <Form> (529)
free base

>  <CAS> (529)
29106-36-3

>  <URL> (529)
https://www.selleckchem.com/products/pinoresinol-dimethyl-ether.html

$$$$

csChFnd80/01112413112D

 32 32  0  0  0  0  0  0  0  0999 V2000
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    3.6632    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6995    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  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
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 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 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 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
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (530)
4086

>  <Formula> (530)
C30H40O

>  <MolWeight> (530)
416.638

>  <Cat> (530)
S5846

>  <Name> (530)
Apocarotenal

>  <Synonyms> (530)
N/A

>  <Target> (530)
Vitamin

>  <Form> (530)
Free Base

>  <CAS> (530)
1107-26-2

>  <URL> (530)
http://www.selleckchem.com/products/apocarotenal.html

$$$$

csChFnd80/01112413112D

 24 25  0  0  0  0  0  0  0  0999 V2000
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   10.9120    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  2  0  0  0  0
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 21 22  1  0  0  0  0
 23 24  1  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  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 14  9  2  0  0  0  0
 15 14  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
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 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (531)
4097

>  <Formula> (531)
C18H17NO5

>  <MolWeight> (531)
327.33128

>  <Cat> (531)
S5871

>  <Name> (531)
Trans-Tranilast

>  <Synonyms> (531)
N/A

>  <Target> (531)
Immunology & Inflammation related

>  <Form> (531)
Free Base

>  <CAS> (531)
70806-55-2

>  <URL> (531)
https://www.selleckchem.com/products/trans-tranilast.html

$$$$

csChFnd80/01112413112D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    6.6024    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (532)
4108

>  <Formula> (532)
C10H15N3O4

>  <MolWeight> (532)
241.2438

>  <Cat> (532)
S5907

>  <Name> (532)
5-Methyl-2'-deoxycytidine

>  <Synonyms> (532)
5-Methyldeoxycytidine, 5MedCyd

>  <Target> (532)
Others

>  <Form> (532)
Free Base

>  <CAS> (532)
838-07-3

>  <URL> (532)
http://www.selleckchem.com/products/5-methyl-2-deoxycytidine.html

$$$$

csChFnd80/01112413112D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    4.8497    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
  2  7  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  2  0  0  0  0
  4 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 18  1  0  0  0  0
 15 22  1  0  0  0  0
 22 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
 25 29  1  0  0  0  0
 26 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 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (533)
4155

>  <Formula> (533)
C26H26FN7O2

>  <MolWeight> (533)
487.5287432

>  <Cat> (533)
S8741

>  <Name> (533)
Avitinib (AC0010)

>  <Synonyms> (533)
Abivertinib

>  <Target> (533)
BTK,EGFR

>  <Form> (533)
Free Base

>  <CAS> (533)
1557267-42-1

>  <URL> (533)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/01112413112D

 33 36  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 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
    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
    3.6373    4.2000    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 N   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
    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
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    9.6995    6.3000    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
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 Br  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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  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
   13.3368    4.2000    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
    9.6995    2.1000    0.0000 O   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
   10.9119    0.0000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   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
  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
  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
 16 17  1  0  0  0  0
 14 18  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 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 23  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (534)
4163

>  <Formula> (534)
C24H21BrFN5O2

>  <MolWeight> (534)
510.3582432

>  <Cat> (534)
S8757

>  <Name> (534)
Ripretinib (DCC-2618)

>  <Synonyms> (534)
N/A

>  <Target> (534)
c-Kit,PDGFR

>  <Form> (534)
Free Base

>  <CAS> (534)
1442472-39-0

>  <URL> (534)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$
S9002 L-Fucose.cdx
csChFnd80/01112413112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6377    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    2.1017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6377    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8519    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    3.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2674    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0661    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0997    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
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (535)
4170

>  <Formula> (535)
C6H12O5

>  <MolWeight> (535)
164.15648

>  <Cat> (535)
S9002

>  <Name> (535)
L-Fucose

>  <Synonyms> (535)
6-Deoxy-L-Galactose, L-fucopyranose

>  <Target> (535)
Others

>  <Form> (535)
free base

>  <CAS> (535)
2438-80-4

>  <URL> (535)
https://www.selleckchem.com/products/l-fucose.html

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/01112413112D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7912    5.0576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1996    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9156    5.5392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9156    6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6113    6.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0882    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8776    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  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
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
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 22 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  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
 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (536)
4181

>  <Formula> (536)
C38H46O8

>  <MolWeight> (536)
630.76704

>  <Cat> (536)
S9031

>  <Name> (536)
Gambogenic acid

>  <Target> (536)
EZH1/2,FGFR

>  <Form> (536)
free base

>  <CAS> (536)
173932-75-7

>  <URL> (536)
https://www.selleckchem.com/products/gambogenic-acid.html

$$$$

csChFnd80/01112413112D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.1106    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493    1.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    2.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    4.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5711    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    4.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4940    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8460    6.1616    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 16  8  1  0  0  0  0
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 18 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 16 21  1  1  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (537)
4182

>  <Formula> (537)
C22H36O3

>  <MolWeight> (537)
348.51944

>  <Cat> (537)
S9033

>  <Name> (537)
Incensole acetate

>  <Synonyms> (537)
FI145245

>  <Target> (537)
Immunology & Inflammation related

>  <Form> (537)
free base

>  <CAS> (537)
34701-53-6

>  <URL> (537)
https://www.selleckchem.com/products/incensole-acetate.html

$$$$
S9056 Tuberostemonine.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (538)
4195

>  <Formula> (538)
C22H33NO4

>  <MolWeight> (538)
375.50172

>  <Cat> (538)
S9056

>  <Name> (538)
Tuberostemonine

>  <Synonyms> (538)
FT73792

>  <Target> (538)
Others

>  <Form> (538)
free base

>  <CAS> (538)
6879-01-2

>  <URL> (538)
https://www.selleckchem.com/products/tuberostemonine.html

$$$$
S9073 Lithospermoside.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (539)
4212

>  <Formula> (539)
C14H19NO8

>  <MolWeight> (539)
329.30256

>  <Cat> (539)
S9073

>  <Name> (539)
Lithospermoside

>  <Synonyms> (539)
Griffonin

>  <Target> (539)
Others

>  <Form> (539)
free base

>  <CAS> (539)
63492-69-3

>  <URL> (539)
https://www.selleckchem.com/products/lithospermoside.html

$$$$
S9082 Manninotriose.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (540)
4220

>  <Formula> (540)
C18H32O16

>  <MolWeight> (540)
504.43708

>  <Cat> (540)
S9082

>  <Name> (540)
Manninotriose

>  <Target> (540)
Others

>  <Form> (540)
free base

>  <CAS> (540)
13382-86-0

>  <URL> (540)
https://www.selleckchem.com/products/manninotriose.html

$$$$
S9097 Alisol B Acetate.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (541)
4234

>  <Formula> (541)
C32H50O5

>  <MolWeight> (541)
514.7364

>  <Cat> (541)
S9097

>  <Name> (541)
Alisol B Acetate

>  <Target> (541)
Caspase

>  <Form> (541)
free base

>  <CAS> (541)
26575-95-1

>  <URL> (541)
https://www.selleckchem.com/products/alisol-b-acetate.html

$$$$
S9100 Fraxinellone.cdx
csChFnd80/01112413112D

 17 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (542)
4237

>  <Formula> (542)
C14H16O3

>  <MolWeight> (542)
232.27504

>  <Cat> (542)
S9100

>  <Name> (542)
Fraxinellone

>  <Target> (542)
Immunology & Inflammation related

>  <Form> (542)
free base

>  <CAS> (542)
28808-62-0

>  <URL> (542)
https://www.selleckchem.com/products/fraxinellone.html

$$$$
S9102 Magnolin.cdx
csChFnd80/01112413112D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4497    4.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1257    4.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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 11  2  1  0  0  0  0
  2 32  1  6  0  0  0
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 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 21  8  1  0  0  0  0
 12  8  2  0  0  0  0
 16  9  2  0  0  0  0
 19  9  1  0  0  0  0
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 23 12  1  0  0  0  0
 13 15  2  0  0  0  0
 22 13  1  0  0  0  0
 17 16  1  0  0  0  0
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 20 19  2  0  0  0  0
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 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (543)
4239

>  <Formula> (543)
C23H28O7

>  <MolWeight> (543)
416.46422

>  <Cat> (543)
S9102

>  <Name> (543)
Magnolin

>  <Target> (543)
ERK

>  <CAS> (543)
31008-18-1

>  <URL> (543)
https://www.selleckchem.com/products/magnolin.html

$$$$
S9127 Carnosol.cdx
csChFnd80/01112413112D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4021    3.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5901    4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    2.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6433    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5602    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (544)
4259

>  <Formula> (544)
C20H26O4

>  <MolWeight> (544)
330.41804

>  <Cat> (544)
S9127

>  <Name> (544)
Carnosol

>  <Target> (544)
Immunology & Inflammation related

>  <Form> (544)
free base

>  <CAS> (544)
5957-80-2

>  <URL> (544)
https://www.selleckchem.com/products/carnosol.html

$$$$
S9153 Betulinicaldehyde.cdx
csChFnd80/01112413112D

 36 40  0  0  0  0  0  0  0  0999 V2000
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    2.4165    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6042    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8265    1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8041    4.1223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (545)
4280

>  <Formula> (545)
C30H48O2

>  <MolWeight> (545)
440.70092

>  <Cat> (545)
S9153

>  <Name> (545)
Betulinicaldehyde

>  <Synonyms> (545)
Betulinal, Betunal

>  <Target> (545)
Others

>  <Form> (545)
free base

>  <CAS> (545)
13159-28-9

>  <URL> (545)
https://www.selleckchem.com/products/betulinicaldehyde.html

$$$$
S9167 Columbin.cdx
csChFnd80/01112413112D

 29 33  0  0  0  0  0  0  0  0999 V2000
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    5.8769    2.0918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.8769    4.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (546)
4289

>  <Formula> (546)
C20H22O6

>  <MolWeight> (546)
358.38508

>  <Cat> (546)
S9167

>  <Name> (546)
Columbin

>  <Target> (546)
Immunology & Inflammation related

>  <Form> (546)
free base

>  <CAS> (546)
546-97-4

>  <URL> (546)
https://www.selleckchem.com/products/columbin.html

$$$$
S9195 Maltotetraose.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (547)
4311

>  <Formula> (547)
C24H42O21

>  <MolWeight> (547)
666.57768

>  <Cat> (547)
S9195

>  <Name> (547)
Maltotetraose

>  <Target> (547)
Others

>  <Form> (547)
free base

>  <CAS> (547)
34612-38-9

>  <URL> (547)
https://www.selleckchem.com/products/maltotetraose.html

$$$$
S9221 Ferulaldehyde.cdx
csChFnd80/01112413112D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6349    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0598    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (548)
4324

>  <Formula> (548)
C10H10O3

>  <MolWeight> (548)
178.1846

>  <Cat> (548)
S9221

>  <Name> (548)
Ferulaldehyde

>  <Synonyms> (548)
Coniferaldehyde, Ferulyl aldehyde

>  <Target> (548)
Heme Oxygenase

>  <Form> (548)
free base

>  <CAS> (548)
458-36-6

>  <URL> (548)
https://www.selleckchem.com/products/ferulaldehyde.html

$$$$
S9251 Oxypeucedanin.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (549)
4351

>  <Formula> (549)
C16H14O5

>  <MolWeight> (549)
286.27936

>  <Cat> (549)
S9251

>  <Name> (549)
Oxypeucedanin

>  <Target> (549)
Potassium Channel

>  <Form> (549)
free base

>  <CAS> (549)
737-52-0

>  <URL> (549)
https://www.selleckchem.com/products/oxypeucedanin.html

$$$$
S9272 Koumine.cdx
csChFnd80/01112413112D

 24 29  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
 21 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (550)
4365

>  <Formula> (550)
C20H22N2O

>  <MolWeight> (550)
306.40148

>  <Cat> (550)
S9272

>  <Name> (550)
Koumine

>  <Target> (550)
Immunology & Inflammation related

>  <Form> (550)
free base

>  <CAS> (550)
1358-76-5

>  <URL> (550)
https://www.selleckchem.com/products/koumine.html

$$$$
S9276 Alisol B.cdx
csChFnd80/01112413112D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.3050    5.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3050    4.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8584    7.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    6.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9637    6.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    4.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    5.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    3.3469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0725    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    5.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6526    1.9190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3484    6.5184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6126    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    4.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    7.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4500    4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3863    7.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725    4.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6526    6.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5049    4.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8824    5.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    8.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    0.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1559    8.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3316    6.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  8  1  2  0  0  0  0
 10  1  1  0  0  0  0
  2  3  1  0  0  0  0
 15  2  1  0  0  0  0
  2 24  1  6  0  0  0
  7  2  1  0  0  0  0
 14  3  1  0  0  0  0
  3 27  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
 28  6  1  0  0  0  0
  7 11  1  0  0  0  0
  9  7  1  0  0  0  0
  7 33  1  1  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  9  1  0  0  0  0
  9 30  1  1  0  0  0
 11 10  1  0  0  0  0
 11 26  1  1  0  0  0
 20 12  1  0  0  0  0
 12 32  1  6  0  0  0
 12 21  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  1  0  0  0
 16 14  1  0  0  0  0
 21 15  1  0  0  0  0
 19 17  1  0  0  0  0
 17 31  1  6  0  0  0
 25 18  1  0  0  0  0
 22 20  1  0  0  0  0
 22 25  1  0  0  0  0
 23 22  2  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
  5 36  1  6  0  0  0
  6 37  1  0  0  0  0
M  END
>  <Mol_ID> (551)
4369

>  <Formula> (551)
C30H48O4

>  <MolWeight> (551)
472.69972

>  <Cat> (551)
S9276

>  <Name> (551)
Alisol B

>  <Target> (551)
Bcl-2,Caspase

>  <Form> (551)
free base

>  <CAS> (551)
18649-93-9

>  <URL> (551)
https://www.selleckchem.com/products/alisol-b.html

$$$$
S9285 Fargesin.cdx
csChFnd80/01112413112D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.9942    2.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0753    3.2089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3187    2.7872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7910    2.6466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9347    1.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563    4.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    4.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7383    2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9568    2.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    4.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    2.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    5.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9568    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    4.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    5.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1753    2.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1730    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3422    2.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4236    0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9235    1.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453    4.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 28  1  6  0  0  0
  4  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2 29  1  6  0  0  0
  6  3  1  0  0  0  0
  3  8  1  1  0  0  0
  4  7  1  6  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 12  7  2  0  0  0  0
 20  7  1  0  0  0  0
 13  8  1  0  0  0  0
 21  8  2  0  0  0  0
 11 12  1  0  0  0  0
 16 11  1  0  0  0  0
 11 15  2  0  0  0  0
 14 13  2  0  0  0  0
 24 14  1  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 23  2  0  0  0  0
 25 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
>  <Mol_ID> (552)
4377

>  <Formula> (552)
C21H22O6

>  <MolWeight> (552)
370.39578

>  <Cat> (552)
S9285

>  <Name> (552)
Fargesin

>  <Target> (552)
Adrenergic Receptor

>  <Form> (552)
free base

>  <CAS> (552)
31008-19-2

>  <URL> (552)
https://www.selleckchem.com/products/fargesin.html

$$$$
S9294 Gelsemine.cdx
csChFnd80/01112413112D

 28 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    2.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4397    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    0.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707    2.5227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1812    3.3250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2513    4.7104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7709    5.8695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5054    5.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    4.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7914    3.3666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2736    2.9574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4902    5.1252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7573    4.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3127    2.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    2.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6493    6.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9814    1.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425    5.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    2.1406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0361    3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    6.3129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    4.7054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  1  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  1  0  0  0
  9  4  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 19  1  1  0  0  0
 19 20  2  0  0  0  0
 17 21  1  0  0  0  0
  8 22  2  0  0  0  0
 11 23  1  6  0  0  0
 10 24  1  6  0  0  0
 15 25  1  0  0  0  0
 15 26  1  1  0  0  0
 16 28  1  0  0  0  0
 26 28  1  0  0  0  0
 28 27  1  1  0  0  0
 12 28  1  1  0  0  0
M  END
>  <Mol_ID> (553)
4385

>  <Formula> (553)
C20H22N2O2

>  <MolWeight> (553)
322.40088

>  <Cat> (553)
S9294

>  <Name> (553)
Gelsemine

>  <Target> (553)
GlyR

>  <Form> (553)
free base

>  <CAS> (553)
509-15-9

>  <URL> (553)
https://www.selleckchem.com/products/gelsemine.html

$$$$
S9309 Micheliolide.cdx
csChFnd80/01112413112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.2192    3.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3303    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6517    2.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5240    1.4247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5624    3.6315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0258    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    5.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8130    0.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6596    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368    5.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    4.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    6.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    6.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5188    1.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607    2.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216    0.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  5  2  1  1  0  0  0
  3 15  2  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  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
  8 18  1  1  0  0  0
  4 19  1  1  0  0  0
  6 20  1  6  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (554)
4394

>  <Formula> (554)
C15H20O3

>  <MolWeight> (554)
248.3175

>  <Cat> (554)
S9309

>  <Name> (554)
Micheliolide

>  <Target> (554)
Immunology & Inflammation related

>  <Form> (554)
free base

>  <CAS> (554)
68370-47-8

>  <URL> (554)
https://www.selleckchem.com/products/micheliolide.html

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/01112413112D

 71 75  0  0  0  0  0  0  0  0999 V2000
   13.3140    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1964    2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    4.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4307    2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6532    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8110    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    5.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0198    1.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (555)
4409

>  <Formula> (555)
C49H66N10O10S2

>  <MolWeight> (555)
1019.23934

>  <Cat> (555)
P1017

>  <Name> (555)
Octreotide (SMS 201-995) acetate

>  <Synonyms> (555)
D-Phe-c[Cys-Phe-D-Trp-Lys-Thr-Cys]-Thr-ol

>  <Form> (555)
Acetate

>  <CAS> (555)
79517-01-4

>  <URL> (555)
http://selleckchem.com/products/octreotide-acetate.html

$$$$
S5532 Erythromycin estolate.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (556)
4426

>  <Formula> (556)
C52H97NO18S

>  <MolWeight> (556)
1056.38748

>  <Cat> (556)
S5532

>  <Name> (556)
Erythromycin estolate

>  <Synonyms> (556)
Lubomycine B

>  <Target> (556)
Bacterial

>  <Form> (556)
free base

>  <CAS> (556)
3521-62-8

>  <URL> (556)
https://www.selleckchem.com/products/erythromycin-estolate.html

$$$$
S5054 Rifamycin sodium salt.cdx
csChFnd80/01112413112D

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M  END
>  <Mol_ID> (557)
4435

>  <Formula> (557)
C37H46NNaO12

>  <MolWeight> (557)
719.75041

>  <Cat> (557)
S5054

>  <Name> (557)
Rifamycin sodium salt

>  <Target> (557)
Antineoplastic and Immunosuppressive Antibiotics,Bacterial

>  <CAS> (557)
14897-39-3

>  <URL> (557)
https://www.selleckchem.com/products/rifamycin-sodium-salt.html

$$$$
S5505 2'-deoxyuridine.cdx
csChFnd80/01112413112D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (558)
4440

>  <Formula> (558)
C9H12N2O5

>  <MolWeight> (558)
228.20198

>  <Cat> (558)
S5505

>  <Name> (558)
2¡¯-deoxyuridine

>  <Synonyms> (558)
dU, 2'-dU

>  <Target> (558)
DNA/RNA Synthesis

>  <CAS> (558)
951-78-0

>  <URL> (558)
https://www.selleckchem.com/products/2-deoxyuridine.html

$$$$
S5475 Novaluron.cdx
csChFnd80/01112413112D

 32 33  0  0  0  0  0  0  0  0999 V2000
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 19  2  1  0  0  0  0
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 12  5  1  0  0  0  0
 18  5  2  0  0  0  0
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 22  7  1  0  0  0  0
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 25  8  1  0  0  0  0
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M  END
>  <Mol_ID> (559)
4461

>  <Formula> (559)
C17H9ClF8N2O4

>  <MolWeight> (559)
492.7045856

>  <Cat> (559)
S5475

>  <Name> (559)
Novaluron

>  <Synonyms> (559)
Rimon

>  <Target> (559)
Anti-infection

>  <Form> (559)
free base

>  <CAS> (559)
116714-46-6

>  <URL> (559)
https://www.selleckchem.com/products/novaluron.html

$$$$
S5487 Cefoperazone sodium.cdx
csChFnd80/01112413112D

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   12.7792    4.7322    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
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  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
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 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
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 20  1  0  0  0  0
 14 15  1  0  0  0  0
  4 14  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  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
 29 32  1  0  0  0  0
 25 26  1  1  0  0  0
 34 35  2  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 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 38 42  2  0  0  0  0
 37 43  2  0  0  0  0
 44 45  1  0  0  0  0
 39 44  1  0  0  0  0
 34 36  1  0  0  0  0
 33 34  1  0  0  0  0
 25 33  1  0  0  0  0
 22 23  1  0  0  0  0
  8 22  1  6  0  0  0
  7 46  1  1  0  0  0
M  END
>  <Mol_ID> (560)
4462

>  <Formula> (560)
C25H26N9NaO8S2

>  <MolWeight> (560)
667.64921

>  <Cat> (560)
S5487

>  <Name> (560)
Cefoperazone sodium

>  <Synonyms> (560)
CP 52640-2

>  <Target> (560)
Antibiotics,Bacterial

>  <Form> (560)
free base

>  <CAS> (560)
62893-20-3

>  <URL> (560)
https://www.selleckchem.com/products/cefoperazone-sodium.html

$$$$
S3623 Ceftibuten (dihydrate).cdx
csChFnd80/01112413112D

 29 29  0  0  0  0  0  0  0  0999 V2000
    5.9041    3.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    3.4231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2536    4.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2664    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983    4.7696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5677    2.4298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4660    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6187    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1983    5.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    1.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6088    2.3421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9810    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992    7.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    9.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3013    9.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342   10.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    7.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849   11.1354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723   11.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   13.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    5.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   12.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697   12.6991    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  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  6  0  0  0
  6 11  1  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
 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
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (561)
4464

>  <Formula> (561)
C15H18N4O8S2

>  <MolWeight> (561)
446.45542

>  <Cat> (561)
S3623

>  <Name> (561)
Ceftibuten dihydrate

>  <Synonyms> (561)
Sch-39720 dihydrate

>  <Target> (561)
Bacterial

>  <CAS> (561)
118081-34-8

>  <URL> (561)
https://www.selleckchem.com/products/ceftibuten-dihydrate.html

$$$$
S5638 Cefozopran hydrochloride.cdx
csChFnd80/01112413112D

 37 40  0  0  0  0  0  0  0  0999 V2000
    4.1127    2.7993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7558    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    3.7568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737    3.7402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    4.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697    4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4468   10.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    8.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    7.5324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1124    6.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3176    7.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8422    8.9790    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    5.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4296    4.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4297    2.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7344    2.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8280    4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8338    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5138    5.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240    4.2087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9240    4.2051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7256    4.9016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5143    4.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7389    0.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9459    0.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5300    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9276    2.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3276    2.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3140    2.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2882    7.6395    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  7  1  0  0  0  0
  7  2  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
 11 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 11  1  0  0  0  0
 16 13  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
 20 16  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  6  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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 28  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 23  1  0  0  0  0
 32 24  1  0  0  0  0
 27 35  1  0  0  0  0
 35  1  1  0  0  0  0
 24 36  1  1  0  0  0
M  END
>  <Mol_ID> (562)
4483

>  <Formula> (562)
C19H18ClN9O5S2

>  <MolWeight> (562)
551.98652

>  <Cat> (562)
S5638

>  <Name> (562)
Cefozopran hydrochloride

>  <Target> (562)
Bacterial

>  <Form> (562)
free base

>  <CAS> (562)
113981-44-5

>  <URL> (562)
https://www.selleckchem.com/products/cefozopran-hydrochloride.html

$$$$
S9019 Quillaic acid.cdx
csChFnd80/01112413112D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2125    3.0879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3247    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.0879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2745    3.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6994    6.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6392    5.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.5879    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
  4  5  1  6  0  0  0
  4  6  1  1  0  0  0
  4  7  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
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 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 16 24  1  0  0  0  0
 24 26  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 30  1  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  1  0  0  0
 17 32  2  0  0  0  0
 17 33  1  0  0  0  0
  5 34  2  0  0  0  0
 15 35  1  6  0  0  0
  1 36  1  1  0  0  0
 29 37  1  6  0  0  0
  7 38  1  6  0  0  0
M  END
>  <Mol_ID> (563)
4505

>  <Formula> (563)
C30H46O5

>  <MolWeight> (563)
486.68324

>  <Cat> (563)
S9019

>  <Name> (563)
Quillaic acid

>  <Synonyms> (563)
FQ74391

>  <Target> (563)
Immunology & Inflammation related

>  <Form> (563)
free base

>  <CAS> (563)
631-01-6

>  <URL> (563)
https://www.selleckchem.com/products/quillaic-acid.html

$$$$
S9357 Phenylacetaldehyde.cdx
csChFnd80/01112413112D

 10 10  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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    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
    0.0000    2.1000    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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  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (564)
4513

>  <Formula> (564)
C8H8O

>  <MolWeight> (564)
120.14852

>  <Cat> (564)
S9357

>  <Name> (564)
Phenylacetaldehyde

>  <Synonyms> (564)
Hyacinthin, Phenylethanal

>  <Target> (564)
Others

>  <Form> (564)
free base

>  <CAS> (564)
122-78-1

>  <URL> (564)
https://www.selleckchem.com/products/phenylacetaldehyde.html

$$$$

csChFnd80/01112413112D

 20 21  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
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    6.0622    4.9000    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
    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
    6.0622    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
    1.2124    4.9000    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
    8.4870    4.9000    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   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
    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 N   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
    2.4249    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  2  0  0  0  0
  3  6  2  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 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  3  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
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (565)
4516

>  <Formula> (565)
C16H14N2O2

>  <MolWeight> (565)
266.29456

>  <Cat> (565)
S2115

>  <Name> (565)
RG 13022

>  <Synonyms> (565)
Tyrphostin RG13022

>  <Target> (565)
EGFR

>  <Form> (565)
Free Base

>  <CAS> (565)
136831-48-6

>  <URL> (565)
http://www.selleck.cn/products/rg-13022.html

$$$$
S9351 2'-Deoxyadenosine monohydrate.cdx
csChFnd80/01112413112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.8967    5.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.0479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0738    6.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    7.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    5.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    7.6446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    7.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    5.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4641    1.7826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6531    7.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    9.3120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    0.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    2.8036    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  2  0  0  0  0
 10 15  1  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> (566)
4529

>  <Formula> (566)
C10H15N5O4

>  <MolWeight> (566)
269.2572

>  <Cat> (566)
S9351

>  <Name> (566)
2'-Deoxyadenosine monohydrate

>  <Target> (566)
Others

>  <Form> (566)
free base

>  <CAS> (566)
16373-93-6

>  <URL> (566)
https://www.selleckchem.com/products/2-deoxyadenosine-monohydrate.html

$$$$
S9381 5-Methyl furfural.cdx
csChFnd80/01112413112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    3.6094    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9287    2.3608    0.0000 H   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  6  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (567)
4537

>  <Formula> (567)
C6H6O2

>  <MolWeight> (567)
110.11064

>  <Cat> (567)
S9381

>  <Name> (567)
5-Methyl furfural

>  <Target> (567)
Others

>  <Form> (567)
free base

>  <CAS> (567)
620-02-0

>  <URL> (567)
https://www.selleckchem.com/products/5-methyl-furfural.html

$$$$
S5203 Sulbutiamine.cdx
csChFnd80/01112413112D

 48 49  0  0  0  0  0  0  0  0999 V2000
    7.1415    4.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587    3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359    3.7055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9438    2.1560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983    4.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3005    3.7206    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    6.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    1.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1265    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    7.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    2.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7109    3.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    8.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7334    2.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9537    4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7109    6.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    9.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    8.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677    2.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    0.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    4.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8713    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6885    7.9126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   10.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2645   10.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1589    2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    0.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4833    8.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3641    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1589    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4609    9.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1285    8.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694    2.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3641    0.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3641    4.3043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7486   10.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2781   10.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8644    4.3043    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  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 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  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
 13 19  2  0  0  0  0
 15 20  1  0  0  0  0
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 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 22 30  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 25 33  1  0  0  0  0
 27 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 34 39  1  0  0  0  0
 36 40  1  0  0  0  0
 36 41  2  0  0  0  0
 38 42  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  2  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  0  0  0  0
 42 47  2  0  0  0  0
 44 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (568)
4552

>  <Formula> (568)
C32H46N8O6S2

>  <MolWeight> (568)
702.88764

>  <Cat> (568)
S5203

>  <Name> (568)
Sulbutiamine

>  <Synonyms> (568)
Bisibutiamine, Vitaberin, Youvitan

>  <Target> (568)
Vitamin

>  <Form> (568)
free base

>  <CAS> (568)
3286-46-2

>  <URL> (568)
https://www.selleckchem.com/products/sulbutiamine.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/01112413112D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.3179    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3179    2.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6629    4.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1100    4.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    2.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6629    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864    6.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1100    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    7.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    2.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8941    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2549    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6825    3.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  2 23  1  6  0  0  0
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  6 13  1  0  0  0  0
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 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
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 15 17  1  0  0  0  0
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M  END
>  <Mol_ID> (569)
4568

>  <Formula> (569)
C21H28O2

>  <MolWeight> (569)
312.44582

>  <Cat> (569)
S5709

>  <Name> (569)
Norgestrel

>  <Synonyms> (569)
WY-3707, SH-70850, SH-850, FH 122-A

>  <Target> (569)
ROS

>  <Form> (569)
free base

>  <CAS> (569)
6533-00-2

>  <URL> (569)
http://selleckchem.com/products/norgestrel.html

$$$$

csChFnd80/01112413112D

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>  <Mol_ID> (570)
4584

>  <Formula> (570)
C20H34AuO9PS

>  <MolWeight> (570)
678.483871

>  <Cat> (570)
S4307

>  <Name> (570)
Auranofin

>  <Synonyms> (570)
Ridaura, SKF39162

>  <Target> (570)
Bacterial,Thioredoxin Reductase

>  <Form> (570)
Free Base

>  <CAS> (570)
34031-32-8

>  <URL> (570)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (571)
4587

>  <Formula> (571)
C13H16Cl3NO

>  <MolWeight> (571)
308.63124

>  <Cat> (571)
S4317

>  <Name> (571)
Clorgyline HCl

>  <Synonyms> (571)
N/A

>  <Target> (571)
MAO

>  <Form> (571)
hydrochloride

>  <CAS> (571)
17780-75-5

>  <URL> (571)
http://www.selleckchem.com/products/clorgyline-hcl.html

$$$$

csChFnd80/01112413112D

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100101  1  0  0  0  0
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102104  1  0  0  0  0
104105  1  0  0  0  0
104106  2  0  0  0  0
105107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
108110  1  1  0  0  0
107111  1  0  0  0  0
111112  2  0  0  0  0
111113  1  0  0  0  0
113114  1  0  0  0  0
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
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M  END
>  <Mol_ID> (572)
4595

>  <Formula> (572)
C72H85N19O18S5

>  <MolWeight> (572)
1664.8868

>  <Cat> (572)
S4354

>  <Name> (572)
Thiostrepton

>  <Synonyms> (572)
Alaninamide, Bryamycin, Thiactin

>  <Target> (572)
Others

>  <Form> (572)
Free Base

>  <CAS> (572)
1393-48-2

>  <URL> (572)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/01112413112D

  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 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
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M  END
>  <Mol_ID> (573)
4602

>  <Formula> (573)
C6H10O3

>  <MolWeight> (573)
130.1418

>  <Cat> (573)
S4412

>  <Name> (573)
DL-Mevalonic Acid Lactone

>  <Synonyms> (573)
DL-Mevalolactone, (¡À)-Mevalonolactone

>  <Target> (573)
Others

>  <Form> (573)
Free Base

>  <CAS> (573)
674-26-0

>  <URL> (573)
http://www.selleckchem.com/products/dl-mevalonic-acid-Lactone.html

$$$$

csChFnd80/01112413112D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    0.0000    6.2700    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
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (574)
4607

>  <Formula> (574)
C9H10O3

>  <MolWeight> (574)
166.1739

>  <Cat> (574)
S4568

>  <Name> (574)
Ethylvanillin

>  <Synonyms> (574)
Ethylprotal, Bourbonal, Rhodiarome

>  <Target> (574)
Others

>  <Form> (574)
Free Base

>  <CAS> (574)
121-32-4

>  <URL> (574)
http://www.selleckchem.com/products/ethylvanillin.html

$$$$

csChFnd80/01112413112D

 42 44  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
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  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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 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
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 17 13  1  0  0  0  0
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 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
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 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  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> (575)
4613

>  <Formula> (575)
C29H37N7O5S

>  <MolWeight> (575)
595.71298

>  <Cat> (575)
S5078

>  <Name> (575)
Osimertinib mesylate

>  <Synonyms> (575)
AZD9291 mesylate

>  <Target> (575)
EGFR

>  <Form> (575)
mesylate

>  <CAS> (575)
1421373-66-1

>  <URL> (575)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/01112413112D

 56 58  0  0  0  0  0  0  0  0999 V2000
    6.8919    5.1898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.1042    3.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.5043    8.4967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1641    8.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5252    9.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7780    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8917   10.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6161    3.2648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8286    2.5648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0411    3.2648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.8286    5.3648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6161    4.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2534    1.1648    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 28  1  1  0  0  0
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  6 30  1  1  0  0  0
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  1 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 34 30  1  0  0  0  0
 38 39  1  1  0  0  0
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 36 43  1  0  0  0  0
 37 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  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
 46 52  1  1  0  0  0
 49 53  1  6  0  0  0
 47 54  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
M  END
>  <Mol_ID> (576)
4620

>  <Formula> (576)
C40H76N2O12

>  <MolWeight> (576)
777.03764

>  <Cat> (576)
S5328

>  <Name> (576)
Gamithromycin

>  <Synonyms> (576)
ML-1709460

>  <Target> (576)
Antibiotics

>  <Form> (576)
Free Base

>  <CAS> (576)
145435-72-9

>  <URL> (576)
http://www.selleckchem.com/products/gamithromycin.html

$$$$

csChFnd80/01112413112D

 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
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   11.3805   11.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3703   10.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 26  1  1  0  0  0
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 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
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 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
>  <Mol_ID> (577)
4621

>  <Formula> (577)
C32H38N4O12S3

>  <MolWeight> (577)
766.85872

>  <Cat> (577)
S5406

>  <Name> (577)
Sultamicillin Tosylate

>  <Synonyms> (577)
N/A

>  <Target> (577)
Bacterial

>  <Form> (577)
Tosylate

>  <CAS> (577)
83105-70-8

>  <URL> (577)
http://www.selleckchem.com/products/sultamicillin-tosylate.html

$$$$

csChFnd80/01112413112D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4243    3.4998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6380    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2138    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8518    2.1000    0.0000 C   0  0  1  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
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    6.0623    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  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  1  0  0  0
M  END
>  <Mol_ID> (578)
4688

>  <Formula> (578)
C6H12O6

>  <MolWeight> (578)
180.15588

>  <Cat> (578)
S5763

>  <Name> (578)
D-Mannose

>  <Synonyms> (578)
N/A

>  <Target> (578)
Others

>  <Form> (578)
Free Base

>  <CAS> (578)
3458-28-4

>  <URL> (578)
http://www.selleckchem.com/products/d-mannose.html

$$$$

csChFnd80/01112413112D

 28 30  0  0  0  0  0  0  0  0999 V2000
   17.0406    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 14 15  1  0  0  0  0
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 21 24  1  0  0  0  0
 26 27  1  0  0  0  0
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 17 28  1  0  0  0  0
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (579)
4691

>  <Formula> (579)
C19H27N5O4

>  <MolWeight> (579)
389.44878

>  <Cat> (579)
S5766

>  <Name> (579)
Alfuzosin

>  <Synonyms> (579)
SL 77499

>  <Target> (579)
Adrenergic Receptor

>  <Form> (579)
Free Base

>  <CAS> (579)
81403-80-7

>  <URL> (579)
http://www.selleckchem.com/products/alfuzosin.html

$$$$

csChFnd80/01112413112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4224    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.5864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4224    3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685    2.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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4712

>  <Formula> (580)
C12H13N

>  <MolWeight> (580)
171.23832

>  <Cat> (580)
S5795

>  <Name> (580)
Rasagiline

>  <Synonyms> (580)
TVP-1012

>  <Target> (580)
MAO

>  <Form> (580)
Free Base

>  <CAS> (580)
136236-51-6

>  <URL> (580)
http://www.selleckchem.com/products/rasagiline.html

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csChFnd80/01112413112D

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M  END
>  <Mol_ID> (581)
4740

>  <Formula> (581)
C5H10O5

>  <MolWeight> (581)
150.1299

>  <Cat> (581)
S5830

>  <Name> (581)
L-Xylose

>  <Synonyms> (581)
N/A

>  <Target> (581)
Others

>  <Form> (581)
Free Base

>  <CAS> (581)
609-06-3

>  <URL> (581)
http://www.selleckchem.com/products/l-xylose.html

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csChFnd80/01112413112D

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>  <Mol_ID> (582)
4743

>  <Formula> (582)
C24H29N5O3

>  <MolWeight> (582)
435.51876

>  <Cat> (582)
S8772

>  <Name> (582)
LY 3200882

>  <Synonyms> (582)
N/A

>  <Target> (582)
TGF-beta/Smad

>  <Form> (582)
Free Base

>  <CAS> (582)
1898283-02-7

>  <URL> (582)
http://www.selleckchem.com/products/ly3200882.html

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csChFnd80/01112413112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (583)
4747

>  <Formula> (583)
C25H27N5O2

>  <MolWeight> (583)
429.51418

>  <Cat> (583)
S8777

>  <Name> (583)
Evobrutinib (M-2951)

>  <Synonyms> (583)
MSC-2364447C

>  <Target> (583)
BTK

>  <Form> (583)
Free Base

>  <CAS> (583)
1415823-73-2

>  <URL> (583)
http://www.selleckchem.com/products/evobrutinib.html

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csChFnd80/01112413112D

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4750

>  <Formula> (584)
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>  <MolWeight> (584)
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>  <Cat> (584)
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>  <Name> (584)
CC-90003

>  <Synonyms> (584)
N/A

>  <Target> (584)
ERK

>  <Form> (584)
Free Base

>  <CAS> (584)
1621999-82-3

>  <URL> (584)
http://www.selleckchem.com/products/cc-90003.html

$$$$

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    6.1814    7.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8499    3.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371    1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    3.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    8.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    9.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7858   10.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
  1 16  1  1  0  0  0
  3 17  1  1  0  0  0
  3 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  1  0  0  0
  2 20  1  1  0  0  0
  1 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7 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
 13 27  2  0  0  0  0
 14 28  2  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
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (585)
4754

>  <Formula> (585)
C24H28O4

>  <MolWeight> (585)
380.47672

>  <Cat> (585)
S9201

>  <Name> (585)
Levistilide A

>  <Synonyms> (585)
Diligustilide

>  <Target> (585)
P-gp

>  <Form> (585)
Free Base

>  <CAS> (585)
88182-33-6

>  <URL> (585)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/01112413112D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0491    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    6.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    6.3013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2187    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    4.9013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4247    4.1934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4337    2.8012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6478    2.1062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8557    2.8141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8494    4.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2248    2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    2.1208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    3.6535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2825    3.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    7.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    5.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    5.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    3.5050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    1.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
  5  7  1  0  0  0  0
  8 12  1  6  0  0  0
  3  4  1  0  0  0  0
 10 13  1  6  0  0  0
  6  7  1  0  0  0  0
  8 14  1  1  0  0  0
  2  3  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  1  0  0  0
  6  3  1  0  0  0  0
  3 16  1  6  0  0  0
 11 17  1  6  0  0  0
  1  2  1  0  0  0  0
  6 18  1  6  0  0  0
 11  1  1  0  0  0  0
  7 19  1  6  0  0  0
  4  5  1  0  0  0  0
  9 20  1  6  0  0  0
  6 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7  8  1  0  0  0  0
 20 22  1  0  0  0  0
  8  9  1  0  0  0  0
  5 23  1  0  0  0  0
  9 10  1  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (586)
4781

>  <Formula> (586)
C16H25NO2

>  <MolWeight> (586)
263.3752

>  <Cat> (586)
S9476

>  <Name> (586)
Dendrobine

>  <Synonyms> (586)
N/A

>  <Target> (586)
Others

>  <Form> (586)
Free Base

>  <CAS> (586)
2115-91-5

>  <URL> (586)
https://www.selleckchem.com/products/dendrobine.html

$$$$

csChFnd80/01112413112D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4291    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8018    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
    3.6415    0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    4.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    2.1019    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
  4  8  2  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (587)
4785

>  <Formula> (587)
C10H10O2

>  <MolWeight> (587)
162.1852

>  <Cat> (587)
S9482

>  <Name> (587)
2-methoxycinnamaldehyde

>  <Synonyms> (587)
O-methoxycinnamaldehyde

>  <Target> (587)
Others

>  <Form> (587)
Free Base

>  <CAS> (587)
1504-74-1

>  <URL> (587)
http://www.selleckchem.com/products/2-methoxycinnamaldehyde.html

$$$$

csChFnd80/01112413112D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2196    4.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    5.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    6.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    6.2917    0.0000 H   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
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (588)
4815

>  <Formula> (588)
C7H6O2

>  <MolWeight> (588)
122.12134

>  <Cat> (588)
S6008

>  <Name> (588)
p-Hydroxybenzaldehyde

>  <Synonyms> (588)
4-Hydroxybenzaldehyde, 4-Formylphenol, p-Formylphenol

>  <Target> (588)
GABA Receptor

>  <Form> (588)
free base

>  <CAS> (588)
123-08-0

>  <URL> (588)
http://www.selleck.cn/products/p-hydroxybenzaldehyde.html

$$$$

csChFnd80/01112413112D

 13 12  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
    4.8497    1.4000    0.0000 C   0  0  1  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
    3.6373    3.5000    0.0000 O   0  0  0  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
    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
    2.4249    0.0000    0.0000 O   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
    6.0622    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
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    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
  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
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (589)
4829

>  <Formula> (589)
C6H12O6

>  <MolWeight> (589)
180.15588

>  <Cat> (589)
S6180

>  <Name> (589)
L-Gulose

>  <Synonyms> (589)
N/A

>  <Target> (589)
Others

>  <Form> (589)
free base

>  <CAS> (589)
6027-89-0

>  <URL> (589)
http://www.selleck.cn/products/l-gulose.html

$$$$

csChFnd80/01112413112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.5360    2.1701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5351    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    2.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    0.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    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  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  8  1  0  0  0  0
  3  9  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (590)
4872

>  <Formula> (590)
C6H10O3

>  <MolWeight> (590)
130.1418

>  <Cat> (590)
S6027

>  <Name> (590)
D-(?)-Pantolactone

>  <Synonyms> (590)
N/A

>  <Target> (590)
Others

>  <Form> (590)
free base

>  <CAS> (590)
599-04-2

>  <URL> (590)
http://www.selleck.cn/products/d-pantolactone.html

$$$$

csChFnd80/01112413112D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0648    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    2.0953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    5.5906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0540    1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2854    6.2859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8606    6.2953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4194    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2151    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    5.5812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2908    7.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    7.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2043    1.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    4.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4357    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    7.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9200    5.5718    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
  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
  9 15  1  6  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 11 18  1  1  0  0  0
 12 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
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (591)
4888

>  <Formula> (591)
C12H22O11

>  <MolWeight> (591)
342.29648

>  <Cat> (591)
S6047

>  <Name> (591)
Lactose

>  <Synonyms> (591)
N/A

>  <Target> (591)
Others

>  <Form> (591)
free base

>  <CAS> (591)
63-42-3

>  <URL> (591)
http://www.selleck.cn/products/lactose.html

$$$$

csChFnd80/01112413112D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.6090    2.4448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3072    3.6541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2135    2.4448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239    1.2066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6838    3.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    4.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151    3.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7159    1.2066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6273    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864    2.4372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3039    6.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    4.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    3.6545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3991    0.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8060    2.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5048    6.0490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4283    4.8378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4049    2.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    3.6567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1049    6.0490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2080    7.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.8691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9099    3.6567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4041    7.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105    7.2669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4961    6.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6111    4.8712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6175    2.4311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8897    6.0572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8401    6.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0015    4.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004    7.2881    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  8  1  0  0  0  0
  4  9  1  1  0  0  0
 10  5  1  6  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
  8 10  1  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
 13 18  1  6  0  0  0
 19 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 31 27  1  6  0  0  0
 28 32  1  0  0  0  0
 29 33  1  6  0  0  0
 29 31  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (592)
4935

>  <Formula> (592)
C18H32O16

>  <MolWeight> (592)
504.43708

>  <Cat> (592)
S6121

>  <Name> (592)
Maltotriose

>  <Synonyms> (592)
N/A

>  <Target> (592)
Others

>  <Form> (592)
free base

>  <CAS> (592)
1109-28-0

>  <URL> (592)
http://www.selleck.cn/products/maltotriose.html

$$$$

csChFnd80/01112413112D

 20 19  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
    2.4249    1.4000    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
    1.2124    3.5000    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
    6.0622    2.1000    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    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
   10.9119    2.1000    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
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    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    1.4000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    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
  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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (593)
4949

>  <Formula> (593)
C16H30O4

>  <MolWeight> (593)
286.407

>  <Cat> (593)
S6147

>  <Name> (593)
Hexadecanedioic acid

>  <Synonyms> (593)
Thapsic acid, Hexadecanedioate, Palmitic acid

>  <Target> (593)
Others

>  <Form> (593)
free base

>  <CAS> (593)
505-54-4

>  <URL> (593)
http://www.selleck.cn/products/hexadecanedioic-acid.html

$$$$

csChFnd80/01112413112D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    4.8497    2.1000    0.0000 C   0  0  1  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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  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    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
    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
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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  6  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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  1  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (594)
4973

>  <Formula> (594)
C8H15NO6

>  <MolWeight> (594)
221.2078

>  <Cat> (594)
S6257

>  <Name> (594)
N-Acetylglucosamine

>  <Synonyms> (594)
GlcNAc

>  <Target> (594)
Others

>  <Form> (594)
free base

>  <CAS> (594)
7512-17-6

>  <URL> (594)
http://www.selleck.cn/products/n-acetylglucosamine.html

$$$$

csChFnd80/01112413112D

  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> (595)
4981

>  <Formula> (595)
C6H10O2

>  <MolWeight> (595)
114.1424

>  <Cat> (595)
S6265

>  <Name> (595)
¦Ã-caprolactone

>  <Synonyms> (595)
N/A

>  <Target> (595)
Others

>  <Form> (595)
free base

>  <CAS> (595)
695-06-7

>  <URL> (595)
http://www.selleck.cn/products/caprolactone.html

$$$$

csChFnd80/01112413112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    2.1511    2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.8281    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8213    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213    0.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5318    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  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (596)
4987

>  <Formula> (596)
C5H8O2

>  <MolWeight> (596)
100.11582

>  <Cat> (596)
S6274

>  <Name> (596)
2-Methyltetrahydrofuran-3-one

>  <Synonyms> (596)
N/A

>  <Target> (596)
Others

>  <Form> (596)
free base

>  <CAS> (596)
3188-00-9

>  <URL> (596)
http://www.selleck.cn/products/methyltetrahydrofuran-3-one.html

$$$$

csChFnd80/01112413112D

  8  7  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 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
    7.2746    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  2  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
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (597)
5009

>  <Formula> (597)
C6H10O

>  <MolWeight> (597)
98.143

>  <Cat> (597)
S6303

>  <Name> (597)
trans-2-Hexenal

>  <Synonyms> (597)
Leaf aldehyde

>  <Target> (597)
Others

>  <Form> (597)
free base

>  <CAS> (597)
6728-26-3

>  <URL> (597)
http://www.selleck.cn/products/trans-2-hexenal.html

$$$$

csChFnd80/01112413112D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.6544    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    1.2517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    2.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.4641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    1.9517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    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
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  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
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (598)
5015

>  <Formula> (598)
C10H10O2S2

>  <MolWeight> (598)
226.3152

>  <Cat> (598)
S6314

>  <Name> (598)
Bis(2-methyl-3-furyl)disulphide

>  <Synonyms> (598)
N/A

>  <Target> (598)
Others

>  <Form> (598)
free base

>  <CAS> (598)
28588-75-2

>  <URL> (598)
http://www.selleck.cn/products/bis-2-methyl-3-furyl-disulphide.html

$$$$

csChFnd80/01112413112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    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
    2.4249    2.1000    0.0000 C   0  0  2  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 C   0  0  1  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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  2  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 C   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
    8.4870    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  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (599)
5032

>  <Formula> (599)
C6H10O7

>  <MolWeight> (599)
194.1394

>  <Cat> (599)
S6343

>  <Name> (599)
D-Glucuronic acid

>  <Synonyms> (599)
D-Glucopyranuronic Acid

>  <Target> (599)
Others

>  <Form> (599)
free base

>  <CAS> (599)
6556-12-3

>  <URL> (599)
http://www.selleck.cn/products/d-glucuronic-acid.html

$$$$

csChFnd80/01112413112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  2  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
    0.0000    1.4000    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
    4.8497    1.4000    0.0000 C   0  0  2  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
    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 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
    7.2746    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  1  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (600)
5034

>  <Formula> (600)
C5H10O5

>  <MolWeight> (600)
150.1299

>  <Cat> (600)
S6346

>  <Name> (600)
L-(+)-Arabinose

>  <Synonyms> (600)
DL-Arabinose, Pectinose

>  <Target> (600)
Others

>  <Form> (600)
free base

>  <CAS> (600)
5328-37-0

>  <URL> (600)
https://www.selleckchem.com/products/l--arabinose.html

$$$$

csChFnd80/01112413112D

 39 43  0  0  0  0  0  0  0  0999 V2000
    6.1103    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    6.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    7.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    7.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    4.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1725    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1725    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8098    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8098    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2347    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4471    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2347    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    3.6798    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
  5  8  1  0  0  0  0
  8  9  1  0  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  1  0  0  0  0
 13  7  2  0  0  0  0
 10 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
 12 18  1  0  0  0  0
  9 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  9  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 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
 29 30  2  0  0  0  0
 21 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
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 18  1  0  0  0  0
M  END
>  <Mol_ID> (601)
5104

>  <Formula> (601)
C30H35N7O2

>  <MolWeight> (601)
525.6446

>  <Cat> (601)
S8817

>  <Name> (601)
Almonertinib (HS-10296)

>  <Synonyms> (601)
Aumolertinib, Ameile

>  <Target> (601)
EGFR

>  <Form> (601)
Free Base

>  <CAS> (601)
1899921-05-1

>  <URL> (601)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/01112413112D

 32 36  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  1  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  2  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
    7.2746    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
    8.4871    2.1000    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
    9.6995    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  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
    7.2746    4.2000    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
    1.2124    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
   11.0310    2.3674    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
   11.0310    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4933    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6933    7.1974    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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 H   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    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    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
  4  7  2  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
  2 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  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 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 16 27  2  0  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
M  END
>  <Mol_ID> (602)
5113

>  <Formula> (602)
C26H33NO2

>  <MolWeight> (602)
391.54572

>  <Cat> (602)
S2246

>  <Name> (602)
Abiraterone Acetate (CB7630)

>  <Synonyms> (602)
CB7630, CB-7630

>  <Target> (602)
Androgen Receptor,P450 (e.g. CYP17)

>  <Form> (602)
Acetate

>  <CAS> (602)
154229-18-2

>  <URL> (602)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/01112413112D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.0000    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
    7.0000    2.4248    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
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    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  2  0  0  0  0
  6  1  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  7  1  0  0  0  0
  5  6  2  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
  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
 15 16  1  0  0  0  0
 16 17  1  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
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  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
 29 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
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (603)
5120

>  <Formula> (603)
C24H29N3O2

>  <MolWeight> (603)
391.50596

>  <Cat> (603)
S2799

>  <Name> (603)
Daporinad

>  <Synonyms> (603)
FK866, APO866

>  <Target> (603)
Autophagy,NAMPT,Transferase

>  <Form> (603)
Free Base

>  <CAS> (603)
658084-64-1

>  <URL> (603)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/01112413112D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  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 S   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 S   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
    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
  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  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (604)
5126

>  <Formula> (604)
C4H6O4S2

>  <MolWeight> (604)
182.21804

>  <Cat> (604)
S4692

>  <Name> (604)
Succimer

>  <Synonyms> (604)
DMSA, meso-2,3-dimercaptosuccinic acid

>  <Target> (604)
Others

>  <Form> (604)
Free Base

>  <CAS> (604)
304-55-2

>  <URL> (604)
http://www.selleck.cn/products/succimer.html

$$$$

csChFnd80/01112413112D

 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
    8.6481    4.7031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0393    4.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462    6.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    8.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6637    7.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2860    8.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    8.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9889    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    6.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3513    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3312    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6165    1.7146    0.0000 N   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
   14.4221    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2391    4.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925    3.2958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1237    5.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6081    3.3655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  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
 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 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> (605)
5127

>  <Formula> (605)
C16H17N5O7S2

>  <MolWeight> (605)
455.46548

>  <Cat> (605)
S4720

>  <Name> (605)
Cefotaxime

>  <Synonyms> (605)
HR-756

>  <Target> (605)
Antibiotics,Antibiotics for Plant Cell Culture,Bacterial

>  <Form> (605)
Free Base

>  <CAS> (605)
63527-52-6

>  <URL> (605)
http://www.selleck.cn/products/cefotaxime.html

$$$$

csChFnd80/01112413112D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6572    2.0883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4515    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6438    0.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    4.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0820    2.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.7116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0232    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
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (606)
5136

>  <Formula> (606)
C10H20O

>  <MolWeight> (606)
156.2652

>  <Cat> (606)
S5868

>  <Name> (606)
DL-Menthol

>  <Synonyms> (606)
N/A

>  <Target> (606)
Others

>  <Form> (606)
Free Base

>  <CAS> (606)
89-78-1

>  <URL> (606)
http://www.selleck.cn/products/dl-menthol.html

$$$$

csChFnd80/01112413112D

 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
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   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> (607)
5141

>  <Formula> (607)
C14H14N8O4S3

>  <MolWeight> (607)
454.50716

>  <Cat> (607)
S5936

>  <Name> (607)
Cefazolin

>  <Synonyms> (607)
Cephazolin

>  <Target> (607)
Antibiotics,Bacterial

>  <Form> (607)
Free Base

>  <CAS> (607)
25953-19-9

>  <URL> (607)
http://www.selleck.cn/products/cefazolin.html

$$$$

csChFnd80/01112413112D

 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
    4.8492    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    8.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    4.8923    8.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    8.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    1.2231    6.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    8.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.3758    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  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> (608)
5149

>  <Formula> (608)
C16H17N3O7S2

>  <MolWeight> (608)
427.45208

>  <Cat> (608)
S5951

>  <Name> (608)
Cefoxitin

>  <Synonyms> (608)
N/A

>  <Target> (608)
Antibiotics,Bacterial

>  <Form> (608)
Free Base

>  <CAS> (608)
35607-66-0

>  <URL> (608)
http://www.selleck.cn/products/cefoxitin.html

$$$$

csChFnd80/01112413112D

 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
   15.1436    3.3459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3560    4.0459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9311    5.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788    4.0459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3550    3.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3560    5.4459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5732    3.3499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1496    1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7766    3.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0138    1.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1436    6.1459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5732    1.9757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9945    4.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788    5.4498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.7766    2.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9945    5.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5886    6.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787    6.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2010    8.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5684    3.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5571    7.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1496    0.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935    6.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    9.6313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1436    1.9459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935    7.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2010   10.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6247   10.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0901    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  0  0  0  0
  1  6  1  6  0  0  0
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  2 31  1  1  0  0  0
  3 26  1  6  0  0  0
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 13  4  1  0  0  0  0
  5  6  1  6  0  0  0
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 16  5  1  0  0  0  0
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 14  8  1  0  0  0  0
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 28  9  2  0  0  0  0
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 22 16  1  0  0  0  0
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 23 17  2  0  0  0  0
 18 27  1  0  0  0  0
 30 18  2  0  0  0  0
 19 41  1  6  0  0  0
 20 24  1  0  0  0  0
 36 20  1  0  0  0  0
 37 20  1  0  0  0  0
 21 23  1  0  0  0  0
 42 21  1  0  0  0  0
 27 22  1  0  0  0  0
 25 32  1  0  0  0  0
 38 25  1  0  0  0  0
 39 25  1  0  0  0  0
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 48 36  1  0  0  0  0
 49 37  1  0  0  0  0
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 51 50  1  0  0  0  0
M  END
>  <Mol_ID> (609)
5170

>  <Formula> (609)
C41H71N3O8

>  <MolWeight> (609)
734.01774

>  <Cat> (609)
S6423

>  <Name> (609)
Tildipirosin

>  <Synonyms> (609)
N/A

>  <Target> (609)
Antibiotics

>  <Form> (609)
Free Base

>  <CAS> (609)
328898-40-4

>  <URL> (609)
http://www.selleck.cn/products/tildipirosin.html

$$$$

csChFnd80/01112413112D

 19 20  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  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
  7  9  1  0  0  0  0
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 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
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M  END
>  <Mol_ID> (610)
5187

>  <Formula> (610)
C13H9Cl3N2O

>  <MolWeight> (610)
315.58236

>  <Cat> (610)
S6444

>  <Name> (610)
Triclocarban

>  <Synonyms> (610)
N/A

>  <Target> (610)
Bacterial

>  <Form> (610)
Free Base

>  <CAS> (610)
101-20-2

>  <URL> (610)
http://www.selleck.cn/products/triclocarban.html

$$$$

csChFnd80/01112413112D

 31 35  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
  2  7  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  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
 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 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  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
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 30 31  1  0  0  0  0
 31 29  1  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (611)
5220

>  <Formula> (611)
C23H18N6O2

>  <MolWeight> (611)
410.42802

>  <Cat> (611)
S7137

>  <Name> (611)
GLPG0634 analogue

>  <Synonyms> (611)
N/A

>  <Target> (611)
JAK

>  <Form> (611)
Free Base

>  <CAS> (611)
1206101-20-3

>  <URL> (611)
http://www.selleck.cn/products/glpg0634.html

$$$$

csChFnd80/01112413112D

 26 28  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 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  1  0  0  0  0
  4 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
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 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  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  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (612)
5224

>  <Formula> (612)
C19H18N4O3

>  <MolWeight> (612)
350.37122

>  <Cat> (612)
S8684

>  <Name> (612)
Selective JAK3 inhibitor 1

>  <Synonyms> (612)
N/A

>  <Target> (612)
JAK

>  <Form> (612)
Free Base

>  <CAS> (612)
1443235-95-7

>  <URL> (612)
http://www.selleck.cn/products/selective-jak3-inhibitor-1.html

$$$$

csChFnd80/01112413112D

 35 39  0  0  0  0  0  0  0  0999 V2000
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    7.1418   10.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418   12.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294   12.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   12.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    5.5584    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  3 10  1  6  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 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 10  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 22  2  0  0  0  0
 22 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 12  1  0  0  0  0
 24 27  1  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 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 11 34  2  0  0  0  0
 11 35  1  0  0  0  0
M  END
>  <Mol_ID> (613)
5232

>  <Formula> (613)
C27H29N5O3

>  <MolWeight> (613)
471.55086

>  <Cat> (613)
S8791

>  <Name> (613)
Zanubrutinib (BGB-3111)

>  <Synonyms> (613)
N/A

>  <Target> (613)
BTK

>  <Form> (613)
Free Base

>  <CAS> (613)
1691249-45-2

>  <URL> (613)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

csChFnd80/01112413112D

 13 13  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
    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 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
    3.6373    2.1000    0.0000 O   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 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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
    1.2124    0.7000    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
    4.8455    4.2024    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  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (614)
6485

>  <Formula> (614)
C8H7BrO3

>  <MolWeight> (614)
231.04338

>  <Cat> (614)
S6495

>  <Name> (614)
6-Bromo-2-hydroxy-3-methoxybenzaldehyde

>  <Synonyms> (614)
N/A

>  <Target> (614)
IRE1

>  <Form> (614)
free base

>  <CAS> (614)
20035-41-0

>  <URL> (614)
http://www.selleck.cn/products/6-bromo-2-hydroxy-3-methoxybenzaldehyde.html

$$$$

csChFnd80/01112413112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.4993    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1529    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    2.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    5.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1440    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    0.6999    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
    1.2342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6753    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
  5  9  1  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  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  3  0  0  0  0
 10 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
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (615)
6497

>  <Formula> (615)
C16H12N2O3

>  <MolWeight> (615)
280.27808

>  <Cat> (615)
S6509

>  <Name> (615)
AG 494

>  <Synonyms> (615)
N/A

>  <Target> (615)
EGFR

>  <Form> (615)
free base

>  <CAS> (615)
133550-35-3

>  <URL> (615)
http://www.selleck.cn/products/ag-494.html

$$$$

csChFnd80/01112413112D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3000    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    1.4000    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    2.1001    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
    7.2743    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    4.9000    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
  1  4  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
  3  6  1  0  0  0  0
 19 20  3  0  0  0  0
  2 19  1  0  0  0  0
M  END
>  <Mol_ID> (616)
6507

>  <Formula> (616)
C16H20N2O2

>  <MolWeight> (616)
272.3422

>  <Cat> (616)
S6522

>  <Name> (616)
ST 271

>  <Synonyms> (616)
N/A

>  <Target> (616)
Phospholipase (e.g. PLA)

>  <Form> (616)
free base

>  <CAS> (616)
106392-48-7

>  <URL> (616)
http://www.selleck.cn/products/st271.html

$$$$

csChFnd80/01112413112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.2857    3.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857    3.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    6.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3857    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    1.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834    7.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    3.6333    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
    1.3953    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4208    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1929    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
  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  3  0  0  0  0
  7 11  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
 12 14  2  0  0  0  0
 13 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 16  2  0  0  0  0
M  END
>  <Mol_ID> (617)
6508

>  <Formula> (617)
C14H8Cl2N2

>  <MolWeight> (617)
275.13272

>  <Cat> (617)
S6523

>  <Name> (617)
RG14620

>  <Synonyms> (617)
Tyrphostin RG14620

>  <Target> (617)
BCRP,EGFR

>  <Form> (617)
free base

>  <CAS> (617)
136831-49-7

>  <URL> (617)
http://www.selleck.cn/products/rg14620.html

$$$$

csChFnd80/01112413112D

 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
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.4871    4.9000    0.0000 O   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
   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
    3.6373    3.5000    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
    2.4249    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
    1.2124    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
    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  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 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
  9 14  3  0  0  0  0
 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
 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
M  END
>  <Mol_ID> (618)
6510

>  <Formula> (618)
C19H18N2O3

>  <MolWeight> (618)
322.35782

>  <Cat> (618)
S6525

>  <Name> (618)
AG 555

>  <Synonyms> (618)
Tyrphostin B46

>  <Target> (618)
EGFR

>  <Form> (618)
free base

>  <CAS> (618)
133550-34-2

>  <URL> (618)
http://www.selleck.cn/products/ag555.html

$$$$

csChFnd80/01112413112D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4875    0.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9125    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    8.4869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 21  1  0  0  0  0
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  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (619)
6519

>  <Formula> (619)
C20H14Cl2FN5O2S

>  <MolWeight> (619)
478.3268632

>  <Cat> (619)
S6541

>  <Name> (619)
MTX-211

>  <Synonyms> (619)
N/A

>  <Target> (619)
EGFR,PI3K

>  <Form> (619)
free base

>  <CAS> (619)
1952236-05-3

>  <URL> (619)
http://www.selleck.cn/products/mtx-211.html

$$$$

csChFnd80/01112413112D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
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 15 18  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (620)
6536

>  <Formula> (620)
C11H7IN2O4

>  <MolWeight> (620)
358.08875

>  <Cat> (620)
S6575

>  <Name> (620)
C-176

>  <Synonyms> (620)
N/A

>  <Target> (620)
STING

>  <Form> (620)
free base

>  <CAS> (620)
314054-00-7

>  <URL> (620)
http://www.selleck.cn/products/c-176-sting-inhibitor.html

$$$$

csChFnd80/01112413112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   10.9089    4.1982    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
  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 12 15  1  0  0  0  0
  4 11  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
 10 19  1  0  0  0  0
 23 24  1  0  0  0  0
  3 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
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 28 31  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <Mol_ID> (621)
6549

>  <Formula> (621)
C25H35NO5S

>  <MolWeight> (621)
461.6141

>  <Cat> (621)
S6610

>  <Name> (621)
GSK2981278

>  <Synonyms> (621)
N/A

>  <Target> (621)
ROR

>  <Form> (621)
free base

>  <CAS> (621)
1474110-21-8

>  <URL> (621)
http://www.selleck.cn/products/gsk2981278.html

$$$$

csChFnd80/01112413112D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787    7.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1592    5.5666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (622)
6553

>  <Formula> (622)
C17H26N4O3S2

>  <MolWeight> (622)
398.54334

>  <Cat> (622)
S6614

>  <Name> (622)
Fursultiamine

>  <Synonyms> (622)
Thiamine tetrahydrofurfuryl disulfide

>  <Target> (622)
Vitamin

>  <Form> (622)
free base

>  <CAS> (622)
804-30-8

>  <URL> (622)
http://www.selleck.cn/products/fursultiamine.html

$$$$

csChFnd80/01112413112D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9277    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735    5.6538    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
  8 10  2  0  0  0  0
  9 11  2  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
 15  4  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (623)
6554

>  <Formula> (623)
C18H23ClN4O

>  <MolWeight> (623)
346.85442

>  <Cat> (623)
S8438

>  <Name> (623)
T-3775440 HCl

>  <Synonyms> (623)
N/A

>  <Target> (623)
Histone Demethylase,LSD1

>  <Form> (623)
HCl

>  <CAS> (623)
1422535-52-1

>  <URL> (623)
http://www.selleck.cn/products/t-3775440-hcl.html

$$$$

csChFnd80/01112413112D

 37 40  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
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M  END
>  <Mol_ID> (624)
6559

>  <Formula> (624)
C31H34N4O2

>  <MolWeight> (624)
494.62726

>  <Cat> (624)
S8746

>  <Name> (624)
H3B-5942

>  <Synonyms> (624)
N/A

>  <Target> (624)
Estrogen/progestogen Receptor

>  <Form> (624)
free base

>  <CAS> (624)
2052128-15-9

>  <URL> (624)
http://www.selleck.cn/products/h3b-5942.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (625)
6573

>  <Formula> (625)
C42H69NO15

>  <MolWeight> (625)
827.99496

>  <Cat> (625)
S4421

>  <Name> (625)
Josamycin

>  <Synonyms> (625)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (625)
Antibiotics

>  <Form> (625)
Free Base

>  <CAS> (625)
16846-24-5

>  <URL> (625)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/01112413112D

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 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (626)
6594

>  <Formula> (626)
C25H34CaN3O9PS

>  <MolWeight> (626)
623.668921

>  <Cat> (626)
S6581

>  <Name> (626)
Fosamprenavir calcium salt

>  <Synonyms> (626)
GW433908G

>  <Target> (626)
HIV Protease

>  <Form> (626)
Calcium salt

>  <CAS> (626)
226700-81-8

>  <URL> (626)
http://www.selleck.cn/products/fosamprenavir-calcium-salt.html

$$$$

csChFnd80/01112413112D

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3836-23-5

>  <URL> (627)
http://www.selleck.cn/products/norethisterone-enanthate.html

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Free Base

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1702809-17-3

>  <URL> (628)
http://www.selleck.cn/products/thz531.html

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6600

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N/A

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ERK

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Free Base

>  <CAS> (629)
118409-62-4

>  <URL> (629)
http://www.selleck.cn/products/ag-126.html

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6608

>  <Formula> (630)
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>  <MolWeight> (630)
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>  <Synonyms> (630)
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>  <CAS> (630)
954126-98-8

>  <URL> (630)
http://www.selleck.cn/products/danirixin.html

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330786-25-9

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M  END
>  <Mol_ID> (636)
6672

>  <Formula> (636)
C23H20N6O

>  <MolWeight> (636)
396.4445

>  <Cat> (636)
S8814

>  <Name> (636)
zipalertinib

>  <Synonyms> (636)
CLN-081, TPC-064,TAS6417

>  <Target> (636)
EGFR

>  <Form> (636)
Free Base

>  <CAS> (636)
1661854-97-2

>  <URL> (636)
http://www.selleck.cn/products/tas6417.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (637)
6675

>  <Formula> (637)
C36H32N6O3

>  <MolWeight> (637)
596.67768

>  <Cat> (637)
S8839

>  <Name> (637)
Borussertib

>  <Synonyms> (637)
N/A

>  <Target> (637)
Akt

>  <Form> (637)
Free Base

>  <CAS> (637)
1800070-77-2

>  <URL> (637)
http://www.selleck.cn/products/borussertib.html

$$$$

csChFnd80/01112413112D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (638)
6676

>  <Formula> (638)
C18H20N8O2

>  <MolWeight> (638)
380.4038

>  <Cat> (638)
S8843

>  <Name> (638)
AZD7648

>  <Synonyms> (638)
N/A

>  <Target> (638)
DNA-PK

>  <Form> (638)
Free Base

>  <CAS> (638)
2230820-11-6

>  <URL> (638)
http://www.selleck.cn/products/azd7648.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (639)
6678

>  <Formula> (639)
C22H22N6O3

>  <MolWeight> (639)
418.44848

>  <Cat> (639)
S8848

>  <Name> (639)
Futibatinib (TAS-120)

>  <Synonyms> (639)
N/A

>  <Target> (639)
FGFR

>  <Form> (639)
Free Base

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1188296-52-7

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http://www.selleck.cn/products/pf-4800567.html

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218600-44-3

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1808714-73-9

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C26H30F3N7O2

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>  <Synonyms> (645)
N/A

>  <Target> (645)
Bcr-Abl,c-Kit,c-RET,FLT3

>  <Form> (645)
Free Base

>  <CAS> (645)
630124-46-8

>  <URL> (645)
http://www.selleck.cn/products/ast-487.html

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>  <Formula> (646)
C17H10N2O5

>  <MolWeight> (646)
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>  <Cat> (646)
S6667

>  <Name> (646)
STING inhibitor C-178

>  <Synonyms> (646)
N/A

>  <Target> (646)
STING

>  <Form> (646)
Free Base

>  <CAS> (646)
329198-87-0

>  <URL> (646)
http://www.selleck.cn/products/c-178.html

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>  <Formula> (647)
C13H9NOSe

>  <MolWeight> (647)
274.17666

>  <Cat> (647)
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>  <Synonyms> (647)
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>  <Target> (647)
COVID-19,HIV

>  <Form> (647)
Free Base

>  <CAS> (647)
60940-34-3

>  <URL> (647)
http://www.selleck.cn/products/ebselen.html

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M  END
>  <Mol_ID> (648)
6735

>  <Formula> (648)
C23H24N4O6

>  <MolWeight> (648)
452.45986

>  <Cat> (648)
S6689

>  <Name> (648)
Merimepodib

>  <Synonyms> (648)
Merimempodib; MMPD; VI-21,497; VX-497

>  <Target> (648)
Dehydrogenase,HCV

>  <Form> (648)
Free Base

>  <CAS> (648)
198821-22-6

>  <URL> (648)
http://www.selleck.cn/products/merimepodib.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (649)
6741

>  <Formula> (649)
C28H31N3O8S

>  <MolWeight> (649)
569.62604

>  <Cat> (649)
S8893

>  <Name> (649)
Firsocostat (GS-0976)

>  <Synonyms> (649)
NDI-010976, ND-630

>  <Target> (649)
Acetyl-CoA carboxylase

>  <Form> (649)
Free Base

>  <CAS> (649)
1434635-54-7

>  <URL> (649)
http://www.selleck.cn/products/nd-630.html

$$$$

csChFnd80/01112413112D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (650)
6746

>  <Formula> (650)
C18H15ClN4O2

>  <MolWeight> (650)
354.7903

>  <Cat> (650)
S8949

>  <Name> (650)
Olutasidenib (FT-2102)

>  <Synonyms> (650)
N/A

>  <Target> (650)
Dehydrogenase

>  <Form> (650)
Free Base

>  <CAS> (650)
1887014-12-1

>  <URL> (650)
http://www.selleck.cn/products/olutasidenib-ft-2102.html

$$$$

csChFnd80/01112413112D

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N/A

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Free Base

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65995-63-3

>  <URL> (651)
http://www.selleck.cn/products/punicalagin.html

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C30H38O11

>  <MolWeight> (652)
574.61612

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S9305

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Toosendanin

>  <Synonyms> (652)
N/A

>  <Target> (652)
Others

>  <Form> (652)
Free Base

>  <CAS> (652)
58812-37-6

>  <URL> (652)
http://www.selleck.cn/products/toosendanin.html

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csChFnd80/01112413112D

 21 23  0  0  0  0  0  0  0  0999 V2000
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6762

>  <Formula> (653)
C15H13N3O2S

>  <MolWeight> (653)
299.34762

>  <Cat> (653)
S2418

>  <Name> (653)
Frentizole

>  <Synonyms> (653)
Frentizol

>  <Target> (653)
Beta Amyloid

>  <Form> (653)
Free Base

>  <CAS> (653)
26130-02-9

>  <URL> (653)
http://www.selleck.cn/products/frentizole.html

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6764

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455.4324096

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S2421

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PF-04457845

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PF-4457845

>  <Target> (654)
FAAH

>  <Form> (654)
Free Base

>  <CAS> (654)
1020315-31-4

>  <URL> (654)
https://www.selleckchem.com/products/pf-04457845.html

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 44 45  0  0  0  0  0  0  0  0999 V2000
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   12.1241    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8448    7.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6324    8.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0753    3.5604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 42  1  0  0  0  0
  3 42  1  0  0  0  0
  4 42  1  0  0  0  0
 20  5  1  6  0  0  0
  5 32  1  0  0  0  0
  6 26  1  0  0  0  0
  6 31  1  0  0  0  0
  7 28  2  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 40  2  0  0  0  0
 10 43  1  0  0  0  0
 11 43  2  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 24 14  1  6  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 20 30  1  0  0  0  0
 22 23  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 25 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 42 43  1  0  0  0  0
 16 44  1  6  0  0  0
M  END
>  <Mol_ID> (655)
6773

>  <Formula> (655)
C28H42ClF3N4O7

>  <MolWeight> (655)
639.1038896

>  <Cat> (655)
S2488

>  <Name> (655)
VTP-27999 TFA

>  <Synonyms> (655)
VTP-27999 Trifluoroacetate, VTP-27999 2,2,2-trifluoroacetate

>  <Target> (655)
RAAS

>  <Form> (655)
TFA

>  <CAS> (655)
1013937-63-7

>  <URL> (655)
http://www.selleck.cn/products/vtp-27999-tfa.html

$$$$

csChFnd80/01112413112D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   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
  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  5  7  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (656)
6775

>  <Formula> (656)
C10H7IN2

>  <MolWeight> (656)
282.08045

>  <Cat> (656)
S2643

>  <Name> (656)
4-IPP

>  <Synonyms> (656)
4-Iodo-6-phenylpyrimidine

>  <Target> (656)
MIF

>  <Form> (656)
Free Base

>  <CAS> (656)
41270-96-6

>  <URL> (656)
http://www.selleck.cn/products/4-ipp.html

$$$$

csChFnd80/01112413112D

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.2124    0.0000 C   0  0  3  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
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0746    5.4124    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
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 13  1  0  0  0  0
 10 12  1  0  0  0  0
  5 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 21  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (657)
6782

>  <Formula> (657)
C12H15N3O6

>  <MolWeight> (657)
297.264

>  <Cat> (657)
S2427

>  <Name> (657)
Triglycidyl Isocyanurate (Teroxirone)

>  <Synonyms> (657)
Tris(2,3-epoxypropyl) Isocyanurate, TGI, TGIC

>  <Target> (657)
DNA/RNA Synthesis,p53

>  <Form> (657)
Free Base

>  <CAS> (657)
2451-62-9

>  <URL> (657)
http://www.selleckchem.com/products/triglycidyl-isocyanurat.html

$$$$

csChFnd80/01112413112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.4355    2.9559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6501    3.6522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583    3.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    1.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    5.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183    2.4918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9145    1.2772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8690    5.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    5.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    3.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    2.9409    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938    5.7409    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
  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  2  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  1  0  0  0  0
M  END
>  <Mol_ID> (658)
6784

>  <Formula> (658)
C9H12FN3O4

>  <MolWeight> (658)
245.2076832

>  <Cat> (658)
S2477

>  <Name> (658)
2'-Deoxy-5-Fluorocytidine

>  <Synonyms> (658)
5-fluoro-2(')-deoxycytidine, FCdR

>  <Target> (658)
DNA Methyltransferase

>  <Form> (658)
Free Base

>  <CAS> (658)
10356-76-0

>  <URL> (658)
http://www.selleckchem.com/products/2-feoxy-5-fluorocytidine.html

$$$$

csChFnd80/01112413112D

 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
    1.2124    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.2116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.5113    2.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0603    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9589    0.4859    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
  2  8  1  0  0  0  0
  4  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
 11 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
 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (659)
6790

>  <Formula> (659)
C16H19Cl2N3O4S

>  <MolWeight> (659)
420.31076

>  <Cat> (659)
S8900

>  <Name> (659)
SR18662

>  <Synonyms> (659)
N/A

>  <Target> (659)
KLF

>  <Form> (659)
Free Base

>  <CAS> (659)
2505001-62-5

>  <URL> (659)
http://www.selleckchem.com/products/sr18662.html

$$$$

csChFnd80/01112413112D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.5644   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   15.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623   13.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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6792

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C28H31N7O3

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N/A

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1893397-65-3

>  <URL> (660)
http://www.selleckchem.com/products/tbk1-IKKe-in-1-compound1.html

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6796

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N/A

>  <Target> (661)
CXCR

>  <Form> (661)
Free Base

>  <CAS> (661)
1648843-04-2

>  <URL> (661)
http://www.selleckchem.com/products/sx-682.html

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6797

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>  <Synonyms> (662)
N/A

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TEAD,YAP

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Free Base

>  <CAS> (662)
2378626-29-8

>  <URL> (662)
http://www.selleckchem.com/products/ted-347.html

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6804

>  <Formula> (663)
C19H22N4O4S

>  <MolWeight> (663)
402.46738

>  <Cat> (663)
S8980

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>  <Synonyms> (663)
N/A

>  <Target> (663)
NAMPT

>  <Form> (663)
Free Base

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2237268-08-3

>  <URL> (663)
http://www.selleckchem.com/products/sbi-797812.html

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 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
 20 28  1  0  0  0  0
 23 28  2  0  0  0  0
 21 29  1  0  0  0  0
 19 20  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (664)
6828

>  <Formula> (664)
C23H26N2O4

>  <MolWeight> (664)
394.46354

>  <Cat> (664)
S6793

>  <Name> (664)
TG4-155

>  <Synonyms> (664)
N/A

>  <Target> (664)
Prostaglandin Receptor

>  <Form> (664)
Free Base

>  <CAS> (664)
1164462-05-8

>  <URL> (664)
http://www.selleckchem.com/products/tg4-155.html

$$$$

csChFnd80/01112413112D

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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
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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
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 20 22  1  0  0  0  0
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 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
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M  END
>  <Mol_ID> (665)
6839

>  <Formula> (665)
C32H39N7O4

>  <MolWeight> (665)
585.69656

>  <Cat> (665)
S6813

>  <Name> (665)
Mobocertinib (TAK788)

>  <Synonyms> (665)
AP32788

>  <Target> (665)
EGFR,HER2

>  <Form> (665)
Free Base

>  <CAS> (665)
1847461-43-1

>  <URL> (665)
http://www.selleckchem.com/products/tak788.html

$$$$

csChFnd80/01112413112D

 18 18  0  0  0  0  0  0  0  0999 V2000
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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
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
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M  END
>  <Mol_ID> (666)
6853

>  <Formula> (666)
C14H22O4

>  <MolWeight> (666)
254.32208

>  <Cat> (666)
S8915

>  <Name> (666)
C75 trans

>  <Synonyms> (666)
trans-C75, (¡À)-C75

>  <Target> (666)
Fatty Acid Synthase

>  <Form> (666)
Free Base

>  <CAS> (666)
191282-48-1

>  <URL> (666)
http://www.selleckchem.com/products/c75.html

$$$$

csChFnd80/01112413112D

 23 26  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (667)
6856

>  <Formula> (667)
C16H17N5O2

>  <MolWeight> (667)
311.33848

>  <Cat> (667)
S0039

>  <Name> (667)
BI-409306

>  <Synonyms> (667)
SUB 166499

>  <Target> (667)
PDE

>  <Form> (667)
Free Base

>  <CAS> (667)
1189767-28-9

>  <URL> (667)
http://www.selleckchem.com/products/bi-409306.html

$$$$

csChFnd80/01112413112D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
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M  END
>  <Mol_ID> (668)
6858

>  <Formula> (668)
C11H10N4OS

>  <MolWeight> (668)
246.2883

>  <Cat> (668)
S0102

>  <Name> (668)
L 189

>  <Synonyms> (668)
N/A

>  <Target> (668)
CRISPR/Cas9,DNA/RNA Synthesis

>  <Form> (668)
Free Base

>  <CAS> (668)
64232-83-3

>  <URL> (668)
http://www.selleckchem.com/products/l-189.html

$$$$

csChFnd80/01112413112D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
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6867

>  <Formula> (669)
C17H19N3O2

>  <MolWeight> (669)
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>  <Cat> (669)
S0184

>  <Name> (669)
XY1

>  <Synonyms> (669)
N/A

>  <Target> (669)
PRMT

>  <Form> (669)
Free Base

>  <CAS> (669)
1624117-53-8

>  <URL> (669)
http://www.selleckchem.com/products/xy1.html

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csChFnd80/01112413112D

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>  <Mol_ID> (670)
6883

>  <Formula> (670)
C15H9F4N5OS

>  <MolWeight> (670)
383.3234728

>  <Cat> (670)
S0469

>  <Name> (670)
ML216

>  <Synonyms> (670)
CID-49852229

>  <Target> (670)
DNA/RNA Synthesis

>  <Form> (670)
Free Base

>  <CAS> (670)
1430213-30-1

>  <URL> (670)
http://www.selleckchem.com/products/ml216.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (671)
6884

>  <Formula> (671)
C22H17FN4O2

>  <MolWeight> (671)
388.3943832

>  <Cat> (671)
S0470

>  <Name> (671)
RSV604

>  <Synonyms> (671)
A-60444

>  <Target> (671)
RSV

>  <Form> (671)
Free Base

>  <CAS> (671)
676128-63-5

>  <URL> (671)
http://www.selleckchem.com/products/rsv604.html

$$$$

csChFnd80/01112413112D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (672)
6892

>  <Formula> (672)
C22H20Cl2N4O4

>  <MolWeight> (672)
475.3246

>  <Cat> (672)
S0788

>  <Name> (672)
ML 210

>  <Synonyms> (672)
CID 49766530

>  <Target> (672)
Ferroptosis,Peroxidases

>  <Form> (672)
Free Base

>  <CAS> (672)
1360705-96-9

>  <URL> (672)
http://www.selleckchem.com/products/ml210.html

$$$$

csChFnd80/01112413112D

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>  <Mol_ID> (673)
6893

>  <Formula> (673)
C18H11BrN2O2

>  <MolWeight> (673)
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>  <Cat> (673)
S1050

>  <Name> (673)
TCS PIM-1 1

>  <Synonyms> (673)
SC 204330

>  <Target> (673)
Pim

>  <Form> (673)
Free Base

>  <CAS> (673)
491871-58-0

>  <URL> (673)
http://www.selleckchem.com/products/tcs-pim-1-1.html

$$$$

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    0.3918    8.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107    4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107    6.7253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0651    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0651    7.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    7.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3419    3.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107    7.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055    8.3621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8144    9.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   10.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    9.2274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775    5.3253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4900    6.0253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4900    7.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7336    6.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    8.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929   11.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7223    8.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1055    6.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    4.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5800    4.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7028    4.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0404    2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7860    3.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928    1.7472    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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  1  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 11  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 19  1  0  0  0  0
 10 23  1  0  0  0  0
 17 24  2  0  0  0  0
 19 25  1  6  0  0  0
 21 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 22  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 20 30  1  0  0  0  0
 22 33  1  1  0  0  0
 25 34  1  0  0  0  0
 28 35  2  0  0  0  0
 32 36  1  1  0  0  0
 26 37  1  1  0  0  0
 30 38  1  1  0  0  0
 31 38  1  6  0  0  0
 30 39  1  0  0  0  0
 20 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (674)
6896

>  <Formula> (674)
C32H43ClN2O9

>  <MolWeight> (674)
635.14482

>  <Cat> (674)
S2447

>  <Name> (674)
Ansamitocin p-3 (Maytansinol isobutyrate, NSC292222)

>  <Synonyms> (674)
Antibiotic C 15003P3

>  <Target> (674)
ADC Cytotoxin,Microtubule Associated

>  <Form> (674)
Free Base

>  <CAS> (674)
66584-72-3

>  <URL> (674)
http://www.selleckchem.com/products/ansamitocin-p-3-maytansinol-isobutyrate.html

$$$$

csChFnd80/01112413112D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.6828    3.9776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6791    6.7776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    6.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.1067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    3.9692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    5.1487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8367    3.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1971    4.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551    6.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    6.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    7.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0468    4.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585    3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    6.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4703    4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537    6.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667    6.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  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
M  END
>  <Mol_ID> (675)
6899

>  <Formula> (675)
C17H14F2N4O

>  <MolWeight> (675)
328.3160664

>  <Cat> (675)
S6559

>  <Name> (675)
ML-297

>  <Synonyms> (675)
VU 0456810, CID 56642816

>  <Target> (675)
Potassium Channel

>  <Form> (675)
Free Base

>  <CAS> (675)
1443246-62-5

>  <URL> (675)
http://www.selleckchem.com/products/ml297.html

$$$$

csChFnd80/01112413112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6847    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    5.1563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    3.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2692    2.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    5.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    4.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    3.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0862    4.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7323    1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    6.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5301    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2685    5.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2800    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    2.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  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
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (676)
6902

>  <Formula> (676)
C17H15ClN2

>  <MolWeight> (676)
282.7674

>  <Cat> (676)
S6790

>  <Name> (676)
Ellipticine hydrochloride

>  <Synonyms> (676)
NSC 71795 hydrochloride, PZE

>  <Target> (676)
Others,P450 (e.g. CYP17),Topoisomerase

>  <Form> (676)
Hydrochloride

>  <CAS> (676)
5081-48-1

>  <URL> (676)
http://www.selleckchem.com/products/ellipticine-hydrochloride.html

$$$$

csChFnd80/01112413112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4469    5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    4.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    6.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    4.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    5.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    7.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380    3.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423    2.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4829    5.2984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3587    2.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9052    0.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7824    2.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2209    1.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6937    3.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5920    0.7868    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  2  0  0  0  0
  6  7  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
 13 15  1  0  0  0  0
 14 16  3  0  0  0  0
 15 17  2  0  0  0  0
 15 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
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (677)
6904

>  <Formula> (677)
C18H14N2O3

>  <MolWeight> (677)
306.31536

>  <Cat> (677)
S6805

>  <Name> (677)
Tyrphostin AG-528

>  <Synonyms> (677)
Tyrphostin B66, AG 528

>  <Target> (677)
EGFR,HER2

>  <Form> (677)
Free Base

>  <CAS> (677)
133550-49-9

>  <URL> (677)
http://www.selleckchem.com/products/tyrphostin-ag-528.html

$$$$

csChFnd80/01112413112D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6377    2.1021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6385    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    3.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3645    4.4871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4265    0.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    0.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    3.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    5.7664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    0.7007    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
    9.2799    4.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    0.0000    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
  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
M  END
>  <Mol_ID> (678)
6916

>  <Formula> (678)
C10H13FN2O4

>  <MolWeight> (678)
244.2196232

>  <Cat> (678)
S6848

>  <Name> (678)
3'-Fluoro-3'-deoxythymidine (Alovudine)

>  <Synonyms> (678)
CL 184824, FddThd, FLT, MIV-310

>  <Target> (678)
DNA/RNA Synthesis,HIV,Reverse Transcriptase

>  <Form> (678)
Free Base

>  <CAS> (678)
25526-93-6

>  <URL> (678)
http://www.selleckchem.com/products/3-fluoro-3-deoxythymidine.html

$$$$

csChFnd80/01112413112D

 34 37  0  0  0  0  0  0  0  0999 V2000
   14.6894    9.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767    5.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
M  END
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6918

>  <Formula> (679)
C24H24N4O5S

>  <MolWeight> (679)
480.53616

>  <Cat> (679)
S7688

>  <Name> (679)
Ki20227

>  <Synonyms> (679)
KI-20227

>  <Target> (679)
c-Kit,CSF-1R,PDGFR,VEGFR

>  <Form> (679)
Free Base

>  <CAS> (679)
623142-96-1

>  <URL> (679)
http://www.selleckchem.com/products/ki20227.html

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csChFnd80/01112413112D

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M  END
>  <Mol_ID> (680)
6923

>  <Formula> (680)
C31H28ClN7O2

>  <MolWeight> (680)
566.05272

>  <Cat> (680)
S7969

>  <Name> (680)
THZ2

>  <Synonyms> (680)
N/A

>  <Target> (680)
CDK

>  <Form> (680)
Free Base

>  <CAS> (680)
1604810-84-5

>  <URL> (680)
http://www.selleckchem.com/products/thz2.html

$$$$

csChFnd80/01112413112D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (681)
6926

>  <Formula> (681)
C18H19NO7

>  <MolWeight> (681)
361.34596

>  <Cat> (681)
S8875

>  <Name> (681)
MKC8866

>  <Synonyms> (681)
IRE1-IN-8866

>  <Target> (681)
IRE1

>  <Form> (681)
Free Base

>  <CAS> (681)
1338934-59-0

>  <URL> (681)
http://www.selleckchem.com/products/mkc8866.html

$$$$

csChFnd80/01112413112D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (682)
6932

>  <Formula> (682)
C11H15N3O2S

>  <MolWeight> (682)
253.3207

>  <Cat> (682)
S0018

>  <Name> (682)
Verdiperstat

>  <Synonyms> (682)
AZD-3241, BHV-3241

>  <Target> (682)
Peroxidases

>  <Form> (682)
free base

>  <CAS> (682)
890655-80-8

>  <URL> (682)
http://www.selleckchem.com/products/verdiperstat.html

$$$$

csChFnd80/01112413112D

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    5.0387    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132    5.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    4.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8077    4.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1701    6.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1801    7.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278    6.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5177    6.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800    7.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2223    7.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5934    9.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5746    7.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6626    6.6916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8367    7.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4744    8.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0763    8.8796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1392    6.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6375    5.6471    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.6409    8.2611    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.4462    6.4524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8935    8.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9067    9.8112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8413    7.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    9.0862    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
  1 12  1  0  0  0  0
  7 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
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  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
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
 30 33  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  3  0  0  0  0
 22 39  1  0  0  0  0
 39 40  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (683)
6979

>  <Formula> (683)
C23H13F9N4O3S

>  <MolWeight> (683)
596.4249488

>  <Cat> (683)
S0407

>  <Name> (683)
XCT790

>  <Synonyms> (683)
Compound 12

>  <Target> (683)
Apoptosis related,Estrogen/progestogen Receptor

>  <Form> (683)
free base

>  <CAS> (683)
725247-18-7

>  <URL> (683)
http://www.selleckchem.com/products/xct-790.html

$$$$

csChFnd80/01112413112D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    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
    0.0000    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
    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  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
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   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    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  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
 10 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
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 27 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 27  1  0  0  0  0
 28 34  3  0  0  0  0
M  END
>  <Mol_ID> (684)
6980

>  <Formula> (684)
C26H27N5O3

>  <MolWeight> (684)
457.52428

>  <Cat> (684)
S0425

>  <Name> (684)
TBK1/IKK¦Å-IN-2

>  <Synonyms> (684)
Ikk epsilon-in-1, IKK¦Å-IN-1, MDK10496

>  <Target> (684)
I¦ÊB/IKK,TBK1

>  <Form> (684)
free base

>  <CAS> (684)
1292310-49-6

>  <URL> (684)
http://www.selleckchem.com/products/tbk1-ikk-in-1.html

$$$$

csChFnd80/01112413112D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7903    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1903    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3903    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4854    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4854    1.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.8854    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    6.0580    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
  2  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
 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  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
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 17 30  2  0  0  0  0
  7  8  3  0  0  0  0
M  END
>  <Mol_ID> (685)
6982

>  <Formula> (685)
C21H13ClF3N3O2

>  <MolWeight> (685)
431.7950296

>  <Cat> (685)
S0445

>  <Name> (685)
SC-43

>  <Synonyms> (685)
N/A

>  <Target> (685)
Apoptosis related,phosphatase,STAT

>  <Form> (685)
free base

>  <CAS> (685)
1400989-25-4

>  <URL> (685)
http://www.selleckchem.com/products/sc-43.html

$$$$

csChFnd80/01112413112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.7462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  2  0  0  0  0
  8 22  3  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (686)
6993

>  <Formula> (686)
C14H10F2N6

>  <MolWeight> (686)
300.2662064

>  <Cat> (686)
S0722

>  <Name> (686)
Cruzain-IN-1

>  <Synonyms> (686)
ML920

>  <Target> (686)
Cysteine Protease

>  <Form> (686)
free base

>  <CAS> (686)
1199523-24-4

>  <URL> (686)
http://www.selleckchem.com/products/cruzain-in-1.html

$$$$

csChFnd80/01112413112D

 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 N   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
    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 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
    8.4871    1.4000    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
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M  END
>  <Mol_ID> (687)
6996

>  <Formula> (687)
C15H15Br2N3O

>  <MolWeight> (687)
413.1071

>  <Cat> (687)
S0758

>  <Name> (687)
BX430

>  <Synonyms> (687)
N/A

>  <Target> (687)
P2 Receptor

>  <Form> (687)
free base

>  <CAS> (687)
688309-70-8

>  <URL> (687)
http://www.selleckchem.com/products/bx430.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (688)
7001

>  <Formula> (688)
C28H29NO6

>  <MolWeight> (688)
475.53296

>  <Cat> (688)
S0818

>  <Name> (688)
STAT3-IN-1

>  <Synonyms> (688)
N/A

>  <Target> (688)
STAT

>  <Form> (688)
free base

>  <CAS> (688)
2059952-75-7

>  <URL> (688)
http://www.selleckchem.com/products/stat3-in-1.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (689)
7008

>  <Formula> (689)
C41H47NO19

>  <MolWeight> (689)
857.80718

>  <Cat> (689)
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>  <Name> (689)
Wilforgine

>  <Synonyms> (689)
N/A

>  <Target> (689)
Calcium Channel

>  <Form> (689)
free base

>  <CAS> (689)
37239-47-7

>  <URL> (689)
http://www.selleckchem.com/products/wilforgine.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (690)
7014

>  <Formula> (690)
C14H8N2O8S2

>  <MolWeight> (690)
396.35192

>  <Cat> (690)
S2764

>  <Name> (690)
DTNB

>  <Synonyms> (690)
Ellman¡¯s Reag, Ellmans Reagenz, 5,5¡ä-Dithiobis(2-nitrobenzoic acid), 5,5¡ä-Dithiobis-2-nitrobenzoes?ure

>  <Target> (690)
Antiviral

>  <Form> (690)
free base

>  <CAS> (690)
69-78-3

>  <URL> (690)
http://www.selleckchem.com/products/dtnb.html

$$$$

csChFnd80/01112413112D

 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
    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
    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  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
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (691)
7021

>  <Formula> (691)
C9H10O3

>  <MolWeight> (691)
166.1739

>  <Cat> (691)
S3214

>  <Name> (691)
Veratraldehyde (3,4-Dimethoxybenzaldehyde)

>  <Synonyms> (691)
VD, VAD, VAld, Verapamil Related Compound E, Methylvanillin, NSC 24521, NSC 8500, Vanillin methyl ether, 4-O-methylvanillin, veratric aldehyde

>  <Target> (691)
Others

>  <Form> (691)
free base

>  <CAS> (691)
120-14-9

>  <URL> (691)
http://www.selleckchem.com/products/veratraldehyde.html

$$$$

csChFnd80/01112413112D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2310    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1825    4.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5405    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    6.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    5.1422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4759    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5563    3.7817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    5.8422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    7.2422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5078    4.9083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9405    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7996    7.9908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    7.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    7.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    5.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    7.2713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6884    6.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    5.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    9.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8777    5.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    8.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    8.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311   10.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    9.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3125    6.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9405    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6824    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6175    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  9  1  1  1  0  0  0
 13  2  1  1  0  0  0
  2 29  1  0  0  0  0
 26  3  1  1  0  0  0
  4 28  1  0  0  0  0
  4 32  1  0  0  0  0
  5 29  2  0  0  0  0
  6 32  2  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 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 11 14  1  0  0  0  0
 11 16  1  1  0  0  0
 12 13  1  0  0  0  0
 12 22  1  1  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  1  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  1  6  0  0  0
 21 25  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (692)
7028

>  <Formula> (692)
C26H34O6

>  <MolWeight> (692)
442.54456

>  <Cat> (692)
S3224

>  <Name> (692)
Cinobufagin

>  <Synonyms> (692)
Cinobufagine

>  <Target> (692)
Akt,Apoptosis related,ATM/ATR,Bcl-2,Caspase,CDK,Chk,PI3K

>  <Form> (692)
free base

>  <CAS> (692)
470-37-1

>  <URL> (692)
http://www.selleckchem.com/products/cinobufagin.html

$$$$

csChFnd80/01112413112D

 28 33  0  0  0  0  0  0  0  0999 V2000
    5.2310    0.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826    0.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9875    2.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    1.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    2.2049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5564    0.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0511    3.6048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5079    1.2709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    4.3533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4759    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    3.6340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6885    2.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    5.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    4.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174    5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    6.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    5.9023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3126    2.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8127    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6826    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6176    2.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  8  1  1  1  0  0  0
 24  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 15  1  6  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  1  0  0  0
 10 11  1  0  0  0  0
 10 20  1  1  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  6  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 24  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (693)
7035

>  <Formula> (693)
C24H32O4

>  <MolWeight> (693)
384.50848

>  <Cat> (693)
S3238

>  <Name> (693)
Resibufogenin

>  <Synonyms> (693)
Bufogenin, Recibufogenin

>  <Target> (693)
Akt,Apoptosis related,Bcl-2,Caspase,CDK,GSK-3,Mixed Lineage Kinase,PI3K,RIP kinase,ROS,Wnt/beta-catenin

>  <Form> (693)
free base

>  <CAS> (693)
465-39-4

>  <URL> (693)
http://www.selleckchem.com/products/resibufogenin.html

$$$$

csChFnd80/01112413112D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 O   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
    0.0000    3.5000    0.0000 O   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
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    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
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    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
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 C   0  0  1  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
    1.2124    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    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
    9.6995    6.3000    0.0000 C   0  0  3  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 14  1  0  0  0  0
  1 20  1  0  0  0  0
 17  2  1  1  0  0  0
 18  2  1  1  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 25  1  0  0  0  0
  5 27  1  0  0  0  0
 15  6  1  1  0  0  0
 16  7  1  6  0  0  0
 21  8  1  6  0  0  0
 22  9  1  6  0  0  0
 23 10  1  1  0  0  0
 24 11  1  1  0  0  0
 26 12  1  6  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (694)
7045

>  <Formula> (694)
C15H26O13

>  <MolWeight> (694)
414.35914

>  <Cat> (694)
S3252

>  <Name> (694)
Xylotriose

>  <Synonyms> (694)
1,4-b-D-Xylotriose, 1,4-beta-D-xylotriose

>  <Target> (694)
Others

>  <Form> (694)
free base

>  <CAS> (694)
47592-59-6

>  <URL> (694)
http://www.selleckchem.com/products/xylotriose.html

$$$$

csChFnd80/01112413112D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8498    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.8001    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
    9.6997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2748    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2126    0.7000    0.0000 C   0  0  1  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
    8.4873    0.7000    0.0000 C   0  0  3  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
 10  1  1  1  0  0  0
 12  1  1  6  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
 11  4  1  6  0  0  0
 13  5  1  1  0  0  0
 14  6  1  6  0  0  0
 15  7  1  1  0  0  0
 16  8  1  1  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (695)
7046

>  <Formula> (695)
C10H18O9

>  <MolWeight> (695)
282.24452

>  <Cat> (695)
S3253

>  <Name> (695)
Xylobiose

>  <Synonyms> (695)
1,4-¦Â-D-Xylobiose, 1,4-D-Xylobiose

>  <Target> (695)
Others

>  <Form> (695)
free base

>  <CAS> (695)
6860-47-5

>  <URL> (695)
http://www.selleckchem.com/products/xylobiose.html

$$$$

csChFnd80/01112413112D

 37 39  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
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.6733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   13.2757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.6733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   13.2757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    0.7559    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 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  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  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  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 27  2  0  0  0  0
 27 21  1  0  0  0  0
 22 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  2  0  0  0  0
 32 22  1  0  0  0  0
 25 33  1  0  0  0  0
 24 34  1  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
M  END
>  <Mol_ID> (696)
7112

>  <Formula> (696)
C28H23Cl5N2O2

>  <MolWeight> (696)
596.75942

>  <Cat> (696)
S6851

>  <Name> (696)
RA-190

>  <Synonyms> (696)
N/A

>  <Target> (696)
Autophagy,p53,Proteasome

>  <Form> (696)
free base

>  <CAS> (696)
1617495-03-0

>  <URL> (696)
http://www.selleckchem.com/products/ra-190.html

$$$$

csChFnd80/01112413112D

 38 41  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    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
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    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
   12.1244    7.0000    0.0000 O   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
    7.2746    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
    9.6995    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
    9.6995    4.2000    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
   10.9119    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
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    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
    4.8497    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
    4.8497    7.0000    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    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
    1.2124    6.3000    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
    1.2124    4.9000    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
    7.2746    7.0000    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    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    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
    9.6995    0.0000    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
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 37  2  0  0  0  0
  8 38  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  2  0  0  0  0
 10 18  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 21  1  0  0  0  0
 13 25  1  0  0  0  0
 14 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  2  0  0  0  0
 16 20  1  0  0  0  0
 16 28  2  0  0  0  0
 17 23  2  0  0  0  0
 17 31  1  0  0  0  0
 18 24  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 25 29  2  0  0  0  0
 25 37  1  0  0  0  0
 26 30  2  0  0  0  0
 26 38  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (697)
7113

>  <Formula> (697)
C30H30O8

>  <MolWeight> (697)
518.5544

>  <Cat> (697)
S6852

>  <Name> (697)
Gossypol

>  <Synonyms> (697)
BL 193

>  <Target> (697)
Apoptosis related,Bcl-2,Dehydrogenase

>  <Form> (697)
free base

>  <CAS> (697)
303-45-7

>  <URL> (697)
http://www.selleckchem.com/products/gossypol.html

$$$$

csChFnd80/01112413112D

 34 36  0  0  0  0  0  0  0  0999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 N   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
    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.4903    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
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  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
 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
 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 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  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
 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 27  1  0  0  0  0
 12 33  3  0  0  0  0
 11 34  2  0  0  0  0
M  END
>  <Mol_ID> (698)
7121

>  <Formula> (698)
C25H28Cl2N4O3

>  <MolWeight> (698)
503.42082

>  <Cat> (698)
S6877

>  <Name> (698)
EOAI3402143

>  <Synonyms> (698)
N/A

>  <Target> (698)
Apoptosis related,DUB

>  <Form> (698)
free base

>  <CAS> (698)
1699750-95-2

>  <URL> (698)
http://www.selleckchem.com/products/eoai3402143.html

$$$$

csChFnd80/01112413112D

 10 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 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
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    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  5  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (699)
7125

>  <Formula> (699)
C6H6N4

>  <MolWeight> (699)
134.13864

>  <Cat> (699)
S6886

>  <Name> (699)
1-Aminobenzotriazole

>  <Synonyms> (699)
ABT, 3-Aminobenzotriazole, 1-Benzotriazolylamine, NSC 114498, NSC 656987

>  <Target> (699)
Histone Acetyltransferase,P450 (e.g. CYP17),Transferase

>  <Form> (699)
free base

>  <CAS> (699)
1614-12-6

>  <URL> (699)
http://www.selleckchem.com/products/1-aminobenzotriazole.html

$$$$

csChFnd80/01112413112D

 29 30  0  0  0  0  0  0  0  0999 V2000
    9.6996    2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    4.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3462    6.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    6.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    4.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    4.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4963    6.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    4.9157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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7138

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C22H26N2O4

>  <MolWeight> (700)
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>  <Synonyms> (700)
Calpain Inhibitor III

>  <Target> (700)
Cysteine Protease

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free base

>  <CAS> (700)
88191-84-8

>  <URL> (700)
http://www.selleckchem.com/products/mdl-28170.html

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>  <Mol_ID> (701)
7144

>  <Formula> (701)
C25H27N5O2

>  <MolWeight> (701)
429.51418

>  <Cat> (701)
S8574

>  <Name> (701)
BI 894999

>  <Synonyms> (701)
N/A

>  <Target> (701)
Epigenetic Reader Domain

>  <Form> (701)
free base

>  <CAS> (701)
1660117-38-3

>  <URL> (701)
http://www.selleckchem.com/products/bi894999.html

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7148

>  <Formula> (702)
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>  <MolWeight> (702)
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>  <Synonyms> (702)
N/A

>  <Target> (702)
CDK

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free base

>  <CAS> (702)
2247481-21-4

>  <URL> (702)
http://www.selleckchem.com/products/jsh-150.html

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>  <Formula> (703)
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>  <Cat> (703)
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>  <Target> (703)
Ras

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free base

>  <CAS> (703)
2230836-55-0

>  <URL> (703)
http://www.selleckchem.com/products/bi-3406.html

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    3.1923    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865    2.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0906    1.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6710    1.3760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6710    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4585    3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0916    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3041    3.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.7559    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
  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
 10 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 10  1  0  0  0  0
  7 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  7  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  1  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 24  1  0  0  0  0
 27 30  1  6  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
 31 35  1  1  0  0  0
 11 36  3  0  0  0  0
M  END
>  <Mol_ID> (704)
7166

>  <Formula> (704)
C27H37ClN6O2

>  <MolWeight> (704)
513.07468

>  <Cat> (704)
S8981

>  <Name> (704)
NVP-2

>  <Synonyms> (704)
N/A

>  <Target> (704)
Apoptosis related,CDK

>  <Form> (704)
free base

>  <CAS> (704)
1263373-43-8

>  <URL> (704)
http://www.selleckchem.com/products/nvp-2.html

$$$$

csChFnd80/01112413112D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8267    5.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    3.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400    1.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1424    2.3679    0.0000 F   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
  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
  8 11  1  0  0  0  0
  7 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
 11 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 11  1  0  0  0  0
 10 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 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  2  0  0  0  0
 22 27  1  0  0  0  0
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 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
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M  END
>  <Mol_ID> (705)
7179

>  <Formula> (705)
C22H24F3N3O3

>  <MolWeight> (705)
435.4394696

>  <Cat> (705)
S9648

>  <Name> (705)
NEO2734

>  <Synonyms> (705)
EP31670

>  <Target> (705)
Epigenetic Reader Domain,Histone Acetyltransferase

>  <Form> (705)
free base

>  <CAS> (705)
2081072-29-7

>  <URL> (705)
http://www.selleckchem.com/products/neo2734.html

$$$$

csChFnd80/01112413112D

 34 38  0  0  0  0  0  0  0  0999 V2000
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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
  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
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 17 11  2  0  0  0  0
 16 18  1  0  0  0  0
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 23 13  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
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
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 32 27  1  0  0  0  0
 29 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (706)
7181

>  <Formula> (706)
C25H20FN7O

>  <MolWeight> (706)
453.4710032

>  <Cat> (706)
S9658

>  <Name> (706)
SP-96

>  <Synonyms> (706)
N/A

>  <Target> (706)
Aurora Kinase

>  <Form> (706)
free base

>  <CAS> (706)
2682114-54-9

>  <URL> (706)
http://www.selleckchem.com/products/sp-146.html

$$$$

csChFnd80/01112413112D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 28  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
>  <Mol_ID> (707)
7182

>  <Formula> (707)
C27H27F2N5O3

>  <MolWeight> (707)
507.5317864

>  <Cat> (707)
S9660

>  <Name> (707)
Remibrutinib (LOU064)

>  <Synonyms> (707)
N/A

>  <Target> (707)
BTK,Interleukins

>  <Form> (707)
free base

>  <CAS> (707)
1787294-07-8

>  <URL> (707)
http://www.selleckchem.com/products/remibrutinib-lou064.html

$$$$

csChFnd80/01112413112D

 35 42  0  0  0  0  0  0  0  0999 V2000
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    4.3424    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5549    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7673    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5549    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1018    7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    7.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    6.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    8.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    7.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    5.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1374    8.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    8.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1273    5.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    5.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557    7.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270    5.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7170    6.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546    7.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5700   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4374   10.9116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3048   10.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7824   10.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673    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  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
 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
 17 18  2  0  0  0  0
 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> (708)
7189

>  <Formula> (708)
C28H26N4O3

>  <MolWeight> (708)
466.53104

>  <Cat> (708)
S1421

>  <Name> (708)
Staurosporine (AM-2282)

>  <Synonyms> (708)
Antibiotic AM-2282, STS

>  <Target> (708)
ADC Cytotoxin,Antineoplastic and Immunosuppressive Antibiotics,CaMK,PKA,PKC,PKG,S6 Kinase

>  <Form> (708)
Free Base

>  <CAS> (708)
62996-74-1

>  <URL> (708)
https://www.selleckchem.com/products/Staurosporine.html

$$$$

csChFnd80/01112413112D

 40 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  2  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
    7.2746    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 S   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  2  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
    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
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 N   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    1.4000    0.0000 O   0  0  0  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
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4000    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
    6.0622    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  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
  2  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  2  0  0  0  0
 13 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
 27 29  2  0  0  0  0
 24 30  2  0  0  0  0
  8 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  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 40  2  0  0  0  0
M  END
>  <Mol_ID> (709)
7192

>  <Formula> (709)
C20H32N6O12S2

>  <MolWeight> (709)
612.63108

>  <Cat> (709)
S3743

>  <Name> (709)
Oxiglutatione

>  <Synonyms> (709)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (709)
Others

>  <Form> (709)
Free Base

>  <CAS> (709)
27025-41-8

>  <URL> (709)
https://www.selleckchem.com/products/oxiglutatione.html

$$$$

csChFnd80/01112413112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5994    0.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 N   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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    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
    6.0621    3.5000    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
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    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
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  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  3  0  0  0  0
  5 22  3  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  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
>  <Mol_ID> (710)
7205

>  <Formula> (710)
C17H15N5

>  <MolWeight> (710)
289.3345

>  <Cat> (710)
S0540

>  <Name> (710)
BAY-474

>  <Synonyms> (710)
N/A

>  <Target> (710)
c-Met

>  <Form> (710)
Free Base

>  <CAS> (710)
1033767-86-0

>  <URL> (710)
https://www.selleckchem.com/products/bay-474.html

$$$$

csChFnd80/01112413112D

 59 65  0  0  0  0  0  0  0  0999 V2000
   10.9152    9.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1296    7.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1296   10.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5584    7.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7727    9.8079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5584   10.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   16.9800   11.9010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 29 51  1  0  0  0  0
 51 52  2  0  0  0  0
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 54 55  1  0  0  0  0
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 58 59  1  0  0  0  0
M  END
>  <Mol_ID> (711)
7223

>  <Formula> (711)
C42H66O14

>  <MolWeight> (711)
794.96504

>  <Cat> (711)
S9037

>  <Name> (711)
Tenacissoside H

>  <Synonyms> (711)
N/A

>  <Target> (711)
Immunology & Inflammation related

>  <Form> (711)
Free Base

>  <CAS> (711)
191729-45-0

>  <URL> (711)
https://www.selleckchem.com/products/tenacissoside-h.html

$$$$

csChFnd80/01112413112D

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 29 50  1  1  0  0  0
 51 47  1  0  0  0  0
 52 50  1  0  0  0  0
 53 49  1  0  0  0  0
 54 48  1  0  0  0  0
 55 56  1  0  0  0  0
 56 32  1  0  0  0  0
  5 57  1  6  0  0  0
 20 58  1  6  0  0  0
  3 59  1  1  0  0  0
  2 60  1  6  0  0  0
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 10  4  1  0  0  0  0
  6 14  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (712)
7226

>  <Formula> (712)
C30H52O26

>  <MolWeight> (712)
828.71828

>  <Cat> (712)
S9104

>  <Name> (712)
Maltopentaose

>  <Synonyms> (712)
N/A

>  <Target> (712)
Others

>  <Form> (712)
Free Base

>  <CAS> (712)
34620-76-3

>  <URL> (712)
https://www.selleckchem.com/products/maltopentaose.html

$$$$

csChFnd80/01112413112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.0451    2.1002    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  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 20  1  0  0  0  0
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 14 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 12  1  0  0  0  0
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 26 27  1  6  0  0  0
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  1 29  1  0  0  0  0
M  END
>  <Mol_ID> (713)
7233

>  <Formula> (713)
C21H24O6

>  <MolWeight> (713)
372.41166

>  <Cat> (713)
S9187

>  <Name> (713)
Phillygenin

>  <Synonyms> (713)
Sylvatesmin

>  <Target> (713)
LDL

>  <Form> (713)
Free Base

>  <CAS> (713)
487-39-8

>  <URL> (713)
https://www.selleckchem.com/products/phillygenin.html

$$$$

csChFnd80/01112413112D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    1.9802    7.6398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6138    7.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012    4.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
 11  2  1  1  0  0  0
  3 13  1  0  0  0  0
 17  4  1  1  0  0  0
  9  5  1  6  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  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
 12 13  1  6  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (714)
7265

>  <Formula> (714)
C11H16N4O4

>  <MolWeight> (714)
268.26914

>  <Cat> (714)
S9521

>  <Name> (714)
Pentostatin

>  <Synonyms> (714)
CI-825,Deoxycoformycin

>  <Target> (714)
Adenosine Deaminase,DNA/RNA Synthesis

>  <Form> (714)
Free Base

>  <CAS> (714)
53910-25-1

>  <URL> (714)
https://www.selleckchem.com/products/pentostatin.html

$$$$

csChFnd80/01112413112D

 81 85  0  0  0  0  0  0  0  0999 V2000
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   10.9069    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9069    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1183    4.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1183    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9069    1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (715)
7266

>  <Formula> (715)
C56H73N11O12S2

>  <MolWeight> (715)
1156.37532

>  <Cat> (715)
P1088

>  <Name> (715)
Lanreotide acetate

>  <Synonyms> (715)
Laromustine, Angiopeptin, BIM 23014, BIM 23014C, BM 23014, Dermopeptin, Ipstyl, ITM-014, ITM-014T, Somatulina, Somatuline, Lanreotidum

>  <Target> (715)
GHSR

>  <Form> (715)
Acetate

>  <CAS> (715)
2378114-72-6

>  <URL> (715)
https://www.selleckchem.com/products/lanreotide-acetate.html

$$$$

csChFnd80/01112413112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    4.6016    4.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (716)
7267

>  <Formula> (716)
C25H29ClN2O2

>  <MolWeight> (716)
424.96296

>  <Cat> (716)
S0000

>  <Name> (716)
Cav 2.2 blocker 1

>  <Synonyms> (716)
compound 9

>  <Target> (716)
Calcium Channel

>  <Form> (716)
Free Base

>  <CAS> (716)
1567335-29-8

>  <URL> (716)
https://www.selleckchem.com/products/cav-2-2-blocker-1.html

$$$$

csChFnd80/01112413112D

 18 19  0  0  0  0  0  0  0  0999 V2000
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  2 13  1  0  0  0  0
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  6 16  2  0  0  0  0
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M  END
>  <Mol_ID> (717)
7281

>  <Formula> (717)
C11H6ClF2N3O

>  <MolWeight> (717)
269.6346464

>  <Cat> (717)
S0144

>  <Name> (717)
ICA 069673

>  <Synonyms> (717)
N/A

>  <Target> (717)
Potassium Channel

>  <Form> (717)
Free Base

>  <CAS> (717)
582323-16-8

>  <URL> (717)
https://www.selleckchem.com/products/ica069673.html

$$$$

csChFnd80/01112413112D

 17 18  0  0  0  0  0  0  0  0999 V2000
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  2  6  1  0  0  0  0
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  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  4 14  1  0  0  0  0
  5 11  2  0  0  0  0
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M  END
>  <Mol_ID> (718)
7297

>  <Formula> (718)
C12H14N4O

>  <MolWeight> (718)
230.26576

>  <Cat> (718)
S0196

>  <Name> (718)
Tirasemtiv (CK-2017357)

>  <Synonyms> (718)
CK-357

>  <Target> (718)
Others

>  <Form> (718)
Free Base

>  <CAS> (718)
1005491-05-3

>  <URL> (718)
https://www.selleckchem.com/products/tirasemtiv-ck-2017357.html

$$$$

csChFnd80/01112413112D

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 10 12  2  0  0  0  0
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 18 20  2  0  0  0  0
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M  END
>  <Mol_ID> (719)
7301

>  <Formula> (719)
C12H9ClN2O5S

>  <MolWeight> (719)
328.72826

>  <Cat> (719)
S0267

>  <Name> (719)
TRi-1

>  <Synonyms> (719)
HUN20688, TXNRD1 inhibitor 1

>  <Target> (719)
Thioredoxin Reductase

>  <Form> (719)
Free Base

>  <CAS> (719)
246020-68-8

>  <URL> (719)
https://www.selleckchem.com/products/tri-1.html

$$$$

csChFnd80/01112413112D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  1  8  1  0  0  0  0
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  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 29  1  0  0  0  0
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 11 19  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (720)
7319

>  <Formula> (720)
C18H13F6NO4S

>  <MolWeight> (720)
453.3555392

>  <Cat> (720)
S0412

>  <Name> (720)
Bay 59-3074

>  <Synonyms> (720)
N/A

>  <Target> (720)
Cannabinoid Receptor

>  <Form> (720)
Free Base

>  <CAS> (720)
406205-74-1

>  <URL> (720)
https://www.selleckchem.com/products/bay-59-3074.html

$$$$

csChFnd80/01112413112D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (721)
7323

>  <Formula> (721)
C17H19F3N2O

>  <MolWeight> (721)
324.3407696

>  <Cat> (721)
S0464

>  <Name> (721)
AU1235

>  <Synonyms> (721)
N/A

>  <Target> (721)
MmpL3

>  <Form> (721)
Free Base

>  <CAS> (721)
1338780-86-1

>  <URL> (721)
https://www.selleckchem.com/products/au1235.html

$$$$

csChFnd80/01112413112D

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 12 14  1  0  0  0  0
 15 16  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 22  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (722)
7330

>  <Formula> (722)
C18H17ClF2N4O3

>  <MolWeight> (722)
410.8023864

>  <Cat> (722)
S0497

>  <Name> (722)
JNJ-42165279

>  <Synonyms> (722)
JNJ-5279

>  <Target> (722)
FAAH

>  <Form> (722)
Free Base

>  <CAS> (722)
1346528-50-4

>  <URL> (722)
https://www.selleckchem.com/products/jnj-42165279.html

$$$$

csChFnd80/01112413112D

 30 33  0  0  0  0  0  0  0  0999 V2000
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    1.2082   12.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   14.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   15.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.0051    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3386    2.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0470    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
  3  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 15  2  0  0  0  0
 15 10  1  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
 18 15  1  0  0  0  0
 12 19  1  0  0  0  0
 20 16  1  6  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 20  1  0  0  0  0
 22 25  1  1  0  0  0
 21 26  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 27  1  6  0  0  0
M  END
>  <Mol_ID> (723)
7331

>  <Formula> (723)
C18H18ClIN6O4

>  <MolWeight> (723)
544.73079

>  <Cat> (723)
S0498

>  <Name> (723)
Namodenoson (CF-102)

>  <Synonyms> (723)
2-Cl-IB-MECA

>  <Target> (723)
Adenosine Receptor

>  <Form> (723)
Free Base

>  <CAS> (723)
163042-96-4

>  <URL> (723)
https://www.selleckchem.com/products/namodenoson-cf-102.html

$$$$

csChFnd80/01112413112D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7525    3.2763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7722    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    5.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2306    5.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    5.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    6.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2741    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861    2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409    0.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    7.9139    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  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
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
  3 10  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
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  1 12  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (724)
7336

>  <Formula> (724)
C16H12ClNO

>  <MolWeight> (724)
269.72558

>  <Cat> (724)
S0780

>  <Name> (724)
Oncrasin-1

>  <Synonyms> (724)
N/A

>  <Target> (724)
DNA/RNA Synthesis,PKC

>  <Form> (724)
Free Base

>  <CAS> (724)
75629-57-1

>  <URL> (724)
https://www.selleckchem.com/products/oncrasin-1.html

$$$$

csChFnd80/01112413112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 S   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
    7.2746    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991    4.1745    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
    8.4871    2.8000    0.0000 N   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
    8.4871    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7286    2.0832    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
    9.6992    4.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991    2.7997    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    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 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
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 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (725)
7356

>  <Formula> (725)
C10H16N2O2S4

>  <MolWeight> (725)
324.50624

>  <Cat> (725)
S0983

>  <Name> (725)
JX06

>  <Synonyms> (725)
N/A

>  <Target> (725)
PDK

>  <Form> (725)
Free Base

>  <CAS> (725)
729-46-4

>  <URL> (725)
https://www.selleckchem.com/products/jx06.html

$$$$

csChFnd80/01112413112D

  8  7  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 S   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
    3.6373    0.0000    0.0000 N   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    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (726)
7384

>  <Formula> (726)
C4H9NO2S

>  <MolWeight> (726)
135.18476

>  <Cat> (726)
S2994

>  <Name> (726)
DL-Homocysteine

>  <Synonyms> (726)
N/A

>  <Target> (726)
Transferase

>  <Form> (726)
Free Base

>  <CAS> (726)
454-29-5

>  <URL> (726)
https://www.selleckchem.com/products/dl-homocysteine.html

$$$$

csChFnd80/01112413112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.2125    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   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
    2.4249    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  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> (727)
7409

>  <Formula> (727)
C5H8O2

>  <MolWeight> (727)
100.11582

>  <Cat> (727)
S3099

>  <Name> (727)
¦Ä-Valerolactone

>  <Synonyms> (727)
Tetrahydro-2H-pyran-2-one, 5-Valerolactone, oxan-2-one

>  <Target> (727)
Others

>  <Form> (727)
Free Base

>  <CAS> (727)
542-28-9

>  <URL> (727)
https://www.selleckchem.com/products/5-valerolactone.html

$$$$

csChFnd80/01112413112D

  9  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    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
    7.2747    1.4000    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
    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
  5  1  1  6  0  0  0
  6  2  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  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
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (728)
7410

>  <Formula> (728)
C5H10O4

>  <MolWeight> (728)
134.1305

>  <Cat> (728)
S3101

>  <Name> (728)
2-Deoxy-D-ribose

>  <Synonyms> (728)
Thyminose, Deoxyribose

>  <Target> (728)
Others

>  <Form> (728)
Free Base

>  <CAS> (728)
533-67-5

>  <URL> (728)
https://www.selleckchem.com/products/2-deoxy-d-ribose.html

$$$$

csChFnd80/01112413112D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.1806    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    1.6448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (729)
7414

>  <Formula> (729)
C8H10ClNO3

>  <MolWeight> (729)
203.6229

>  <Cat> (729)
S3111

>  <Name> (729)
Pyridoxal hydrochloride

>  <Synonyms> (729)
HQ

>  <Target> (729)
Others

>  <Form> (729)
Free Base

>  <CAS> (729)
65-22-5

>  <URL> (729)
https://www.selleckchem.com/products/pyridoxal-hydrochloride.html

$$$$

csChFnd80/01112413112D

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    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    0.0000    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
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  2  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
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  9  2  1  6  0  0  0
 11  3  1  6  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
 10  7  1  6  0  0  0
  7 14  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
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (730)
7421

>  <Formula> (730)
C8H15NO6

>  <MolWeight> (730)
221.2078

>  <Cat> (730)
S3128

>  <Name> (730)
N-Acetyl-D-galactosamine

>  <Synonyms> (730)
D-N-Acetylgalactosamine

>  <Target> (730)
Others

>  <Form> (730)
Free Base

>  <CAS> (730)
1811-31-0

>  <URL> (730)
https://www.selleckchem.com/products/n-acetyl-d-galactosamine.html

$$$$

csChFnd80/01112413112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    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    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.0000    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
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  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
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  0  0  0
  9  3  1  6  0  0  0
 10  4  1  1  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  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
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (731)
7422

>  <Formula> (731)
C6H12O6

>  <MolWeight> (731)
180.15588

>  <Cat> (731)
S3131

>  <Name> (731)
L-(-)-Glucose

>  <Synonyms> (731)
L-Glucose

>  <Target> (731)
Others

>  <Form> (731)
Free Base

>  <CAS> (731)
921-60-8

>  <URL> (731)
https://www.selleckchem.com/products/l-glucose.html

$$$$

csChFnd80/01112413112D

  7  7  0  0  0  0  0  0  0  0999 V2000
    4.9283    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  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  7  2  0  0  0  0
M  END
>  <Mol_ID> (732)
7425

>  <Formula> (732)
C4H3NO2

>  <MolWeight> (732)
97.07212

>  <Cat> (732)
S3141

>  <Name> (732)
Maleimide

>  <Synonyms> (732)
N/A

>  <Target> (732)
ADC Linker,Dyes

>  <Form> (732)
Free Base

>  <CAS> (732)
541-59-3

>  <URL> (732)
https://www.selleckchem.com/products/maleimide.html

$$$$

csChFnd80/01112413112D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   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
    2.4248    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
    3.6373    2.1000    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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  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
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (733)
7430

>  <Formula> (733)
C7H6O2

>  <MolWeight> (733)
122.12134

>  <Cat> (733)
S3157

>  <Name> (733)
3-Hydroxybenzaldehyde

>  <Synonyms> (733)
3-HBA

>  <Target> (733)
Others

>  <Form> (733)
Free Base

>  <CAS> (733)
100-83-4

>  <URL> (733)
https://www.selleckchem.com/products/3-hydroxybenzaldehyde.html

$$$$

csChFnd80/01112413112D

 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> (734)
7432

>  <Formula> (734)
C9H11N2Na2O8P

>  <MolWeight> (734)
352.145541

>  <Cat> (734)
S3169

>  <Name> (734)
2'-Deoxyuridine 5'-monophosphate disodium salt

>  <Synonyms> (734)
dUMP

>  <Target> (734)
Thymidylate Synthase

>  <Form> (734)
Disodium salt

>  <CAS> (734)
42155-08-8

>  <URL> (734)
https://www.selleckchem.com/products/2-deoxyuridine-5-monophosphate-disodium-salt.html

$$$$

csChFnd80/01112413112D

 23 22  0  0  0  0  0  0  0  0999 V2000
   10.4609    3.9897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0433    4.1313    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.3115    5.4086    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.1284    3.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0681    3.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    5.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8537    4.0871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3635    5.3825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5583    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    3.6539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    5.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0676    2.4891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8487    2.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9981    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4560    2.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    5.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    3.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    5.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
 14  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 22  2  0  0  0  0
 16 12  1  6  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 16 17  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (735)
7434

>  <Formula> (735)
C10H13N2Na2O8P

>  <MolWeight> (735)
366.172121

>  <Cat> (735)
S3221

>  <Name> (735)
Thymidine 5'-monophosphate disodium salt

>  <Synonyms> (735)
5'-Thymidylic acid disodium salt

>  <Target> (735)
Others

>  <Form> (735)
Disodium salt

>  <CAS> (735)
33430-62-5

>  <URL> (735)
https://www.selleckchem.com/products/thymidine-5-monophosphate-disodium-salt.html

$$$$

csChFnd80/01112413112D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.2664   11.2258    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636    6.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6532    7.9086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967    9.8935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   12.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   11.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   10.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    3.9266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    1.6733    0.0000 N   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
    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
    5.5191    7.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1845    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1884    7.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5167    5.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    8.8547    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
    4.5667    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
    1.2124    1.4000    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  4  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
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
 13  3  1  1  0  0  0
  4 17  1  0  0  0  0
 14  8  1  6  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 18  2  0  0  0  0
 10 22  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (736)
7435

>  <Formula> (736)
C10H14N5O6P

>  <MolWeight> (736)
331.221821

>  <Cat> (736)
S3248

>  <Name> (736)
2'-Deoxyadenosine 5'-monophosphate

>  <Synonyms> (736)
5'-dAMP

>  <Target> (736)
Others

>  <Form> (736)
Free Base

>  <CAS> (736)
653-63-4

>  <URL> (736)
https://www.selleckchem.com/products/2-deoxyadenosine-5-monophosphate.html

$$$$

csChFnd80/01112413112D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.2611    1.1326    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    2.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    6.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    1.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    6.8060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    8.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   11.0060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2229    3.2515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3903    4.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    5.4060    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0459    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    7.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    8.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    9.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  1  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
 15  9  1  6  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (737)
7437

>  <Formula> (737)
C9H14N3O7P

>  <MolWeight> (737)
307.197121

>  <Cat> (737)
S3268

>  <Name> (737)
2'-Deoxycytidine 5'-monophosphate

>  <Synonyms> (737)
N/A

>  <Target> (737)
Others

>  <Form> (737)
Free Base

>  <CAS> (737)
1032-65-1

>  <URL> (737)
https://www.selleckchem.com/products/2-deoxycytidine-5-monophosphate.html

$$$$

csChFnd80/01112413112D

 14 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.6035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.3035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.6035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    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  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
  3 10  1  6  0  0  0
  4 11  1  6  0  0  0
  5 12  1  1  0  0  0
  6 13  1  1  0  0  0
M  END
>  <Mol_ID> (738)
7438

>  <Formula> (738)
C6H12O8

>  <MolWeight> (738)
212.15468

>  <Cat> (738)
S3310

>  <Name> (738)
D-(+)-Galacturonic acid monohydrate

>  <Synonyms> (738)
D-Galacturonic acid hydrate, d-GalA, D-galUA

>  <Target> (738)
Others

>  <Form> (738)
Monohydrate

>  <CAS> (738)
91510-62-2

>  <URL> (738)
https://www.selleckchem.com/products/d-galacturonic-acid-monohydrate.html

$$$$

csChFnd80/01112413112D

 13 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    1.4115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    2.1115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5491    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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  3 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (739)
7460

>  <Formula> (739)
C6H14ClNO5

>  <MolWeight> (739)
215.63206

>  <Cat> (739)
S3332

>  <Name> (739)
D-Mannosamine hydrochloride

>  <Synonyms> (739)
(2S,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal hydrochloride

>  <Target> (739)
Others

>  <Form> (739)
Hydrochloride

>  <CAS> (739)
5505-63-5

>  <URL> (739)
https://www.selleckchem.com/products/d-mannosamine-hydrochloride.html

$$$$

csChFnd80/01112413112D

 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  1  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
    3.6415    3.5000    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
    2.4291    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  6  0  0  0
M  END
>  <Mol_ID> (740)
7466

>  <Formula> (740)
C5H10O5

>  <MolWeight> (740)
150.1299

>  <Cat> (740)
S3338

>  <Name> (740)
D-(-)-Lyxose

>  <Synonyms> (740)
D-Lyxose

>  <Target> (740)
Others

>  <Form> (740)
Free Base

>  <CAS> (740)
1114-34-7

>  <URL> (740)
https://www.selleckchem.com/products/d-lyxose.html

$$$$

csChFnd80/01112413112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    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
    6.0706    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   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
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.4024    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  6  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  3 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 14  1  0  0  0  0
  4 15  1  1  0  0  0
M  END
>  <Mol_ID> (741)
7491

>  <Formula> (741)
C8H15NO6

>  <MolWeight> (741)
221.2078

>  <Cat> (741)
S3371

>  <Name> (741)
N-Acetyl-D-mannosamine

>  <Synonyms> (741)
ManNAc, N-acetyl-beta-mannosamine

>  <Target> (741)
Others

>  <Form> (741)
Free Base

>  <CAS> (741)
7772-94-3

>  <URL> (741)
https://www.selleckchem.com/products/n-acetyl-d-mannosamine.html

$$$$

csChFnd80/01112413112D

 48 51  0  0  0  0  0  0  0  0999 V2000
   11.6342    4.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6342    5.9363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8453    6.6355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    5.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0544    4.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    3.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360    4.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2360    5.9327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2443    3.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468    2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0645    1.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    1.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2717    3.8397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4893    4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6339    5.9379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0033    6.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7033    5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7665    3.9761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0956    4.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9185    6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3108    5.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8803    4.5775    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.0574    3.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6650    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2726    4.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2443    6.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    6.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5263    5.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8987    7.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    8.8966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    7.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0447    5.8749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6466    5.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    7.3005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    8.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    4.8602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    5.0792    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    6.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638    3.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    9.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757   10.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3280   10.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2667    7.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6047    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3923    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3923    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
  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
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 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
 22 25  1  0  0  0  0
  8 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  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  1  0  0  0  0
 35 31  2  0  0  0  0
 29 31  1  0  0  0  0
 33 36  1  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
 37 40  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (742)
7492

>  <Formula> (742)
C24H25N8O10PS4

>  <MolWeight> (742)
744.736661

>  <Cat> (742)
S4417

>  <Name> (742)
Ceftaroline Fosamil

>  <Synonyms> (742)
CX-0903, DSP-5990, PPI-0903, TAK-599, Teflaro, Zinforo

>  <Target> (742)
Anti-infection

>  <Form> (742)
Free Base

>  <CAS> (742)
400827-46-5

>  <URL> (742)
https://www.selleckchem.com/products/ceftaroline-fosamil.html

$$$$

csChFnd80/01112413112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.4870    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
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   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
    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    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
    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
   14.5492    6.3000    0.0000 O   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
   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 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
   12.1244    3.5000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    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
    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
  2  3  2  0  0  0  0
  1  4  2  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  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  3  6  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
 13 18  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  2  0  0  0  0
 17 19  2  0  0  0  0
  5 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
>  <Mol_ID> (743)
7508

>  <Formula> (743)
C21H23NO3

>  <MolWeight> (743)
337.41222

>  <Cat> (743)
S6934

>  <Name> (743)
AMG-9810

>  <Synonyms> (743)
N/A

>  <Target> (743)
TLR,TRP Channel

>  <Form> (743)
Free Base

>  <CAS> (743)
545395-94-6

>  <URL> (743)
https://www.selleckchem.com/products/amg-9810.html

$$$$

csChFnd80/01112413112D

 16 15  0  0  0  0  0  0  0  0999 V2000
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    1.9124    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    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
   10.9121    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 15  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
 11  5  1  6  0  0  0
 12  6  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (744)
7514

>  <Formula> (744)
C6H14O8S2

>  <MolWeight> (744)
278.30056

>  <Cat> (744)
S6958

>  <Name> (744)
Treosulfan

>  <Synonyms> (744)
NSC 39069, Treosulphan

>  <Target> (744)
DNA alkylator

>  <Form> (744)
Free Base

>  <CAS> (744)
299-75-2

>  <URL> (744)
https://www.selleckchem.com/products/treosulfan.html

$$$$

csChFnd80/01112413112D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    6.0478    2.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8489    1.4456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6234    2.1226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4244    1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4509    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    2.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3539    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
  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
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  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
 13 17  2  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
 17 21  1  0  0  0  0
 16 18  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 21 22  1  0  0  0  0
 12 18  1  0  0  0  0
  3 12  1  1  0  0  0
M  END
>  <Mol_ID> (745)
7520

>  <Formula> (745)
C12H14N4O8

>  <MolWeight> (745)
342.26156

>  <Cat> (745)
S8914

>  <Name> (745)
2-NBDG

>  <Synonyms> (745)
N/A

>  <Target> (745)
Others

>  <Form> (745)
Free Base

>  <CAS> (745)
186689-07-6

>  <URL> (745)
https://www.selleckchem.com/products/2-nbdg.html

$$$$

csChFnd80/01112413112D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2743    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7535    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8334    0.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.4646    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
 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
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 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  1  0  0  0  0
 27 22  1  0  0  0  0
 21 28  2  0  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (746)
7521

>  <Formula> (746)
C23H25FN2O3

>  <MolWeight> (746)
396.4546032

>  <Cat> (746)
S8919

>  <Name> (746)
LY-3381916

>  <Synonyms> (746)
IDO1-IN-5

>  <Target> (746)
IDO/TDO

>  <Form> (746)
Free Base

>  <CAS> (746)
2166616-75-5

>  <URL> (746)
https://www.selleckchem.com/products/ly-3381916.html

$$$$

csChFnd80/01112413112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.1592    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8981    1.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4022    3.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4123    4.7414    0.0000 F   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
  5  8  1  0  0  0  0
  7 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 12  1  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  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
M  END
>  <Mol_ID> (747)
7523

>  <Formula> (747)
C15H17F3N2O

>  <MolWeight> (747)
298.3034896

>  <Cat> (747)
S8950

>  <Name> (747)
MYF-01-37

>  <Synonyms> (747)
N/A

>  <Target> (747)
TEAD

>  <Form> (747)
Free Base

>  <CAS> (747)
2416417-65-5

>  <URL> (747)
https://www.selleckchem.com/products/myf-01-37.html

$$$$

csChFnd80/01112413112D

 43 47  0  0  0  0  0  0  0  0999 V2000
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    0.0000    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5366    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    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
  1  7  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 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
  7 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  7  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 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
 22 30  2  0  0  0  0
 23 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
 32 38  1  0  0  0  0
 29 39  1  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
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (748)
7529

>  <Formula> (748)
C32H33ClN8O2

>  <MolWeight> (748)
597.10982

>  <Cat> (748)
S9643

>  <Name> (748)
DGY-06-116

>  <Synonyms> (748)
N/A

>  <Target> (748)
Src

>  <Form> (748)
Free Base

>  <CAS> (748)
2556836-50-9

>  <URL> (748)
https://www.selleckchem.com/products/dgy-06-116.html

$$$$

csChFnd80/01112413112D

 23 27  0  0  0  0  0  0  0  0999 V2000
    2.8108    2.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5625    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5480    4.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    4.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    4.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2050    5.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    6.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    3.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    4.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6858    2.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1032    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    3.5456    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  7  1  0  0  0  0
  2  7  2  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
  8 13  2  0  0  0  0
  1 13  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
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 20  2  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
 21 22  2  0  0  0  0
  3 21  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (749)
7538

>  <Formula> (749)
C19H12N2O

>  <MolWeight> (749)
284.31138

>  <Cat> (749)
S9682

>  <Name> (749)
FICZ

>  <Synonyms> (749)
6-Formylindolo[3,2-b]carbazole

>  <Target> (749)
AhR

>  <Form> (749)
Free Base

>  <CAS> (749)
172922-91-7

>  <URL> (749)
https://www.selleckchem.com/products/ficz.html

$$$$

csChFnd80/01112413112D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6997    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.4002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2748    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9122    1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    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
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  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
  7 10  1  0  0  0  0
  4  7  1  0  0  0  0
  2 14  1  1  0  0  0
M  END
>  <Mol_ID> (750)
7552

>  <Formula> (750)
C8H18N2O3S

>  <MolWeight> (750)
222.30512

>  <Cat> (750)
S9728

>  <Name> (750)
BSO (L-Buthionine-(S,R)-sulfoximine)

>  <Synonyms> (750)
L-Buthionine sulfoximine, l-BSO

>  <Target> (750)
¦ÃGCS

>  <Form> (750)
Free Base

>  <CAS> (750)
83730-53-4

>  <URL> (750)
https://www.selleckchem.com/products/bso-l-buthionine-s-r-sulfoximine.html

$$$$

csChFnd80/01112413112D

 30 25  0  0  0  0  0  0  0  0999 V2000
    2.8000   15.1838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   15.1838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    4.2483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5936    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    4.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8060    4.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0413    5.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   13.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   12.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459    5.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    3.5484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3812    2.1484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1297    4.2969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1297    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8611    2.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8611    3.5775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8060    3.5484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8060    2.1484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0574    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3259    2.1193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3259    3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    6.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5356    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  3  1  1  0  0  0
  3 23  1  0  0  0  0
 18  4  1  6  0  0  0
 24  4  1  1  0  0  0
 20  5  1  1  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
 22  7  1  6  0  0  0
 23  8  1  6  0  0  0
  9 25  2  0  0  0  0
 19 15  1  6  0  0  0
 15 28  1  0  0  0  0
 21 16  1  6  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  1  0  0  0
M  END
>  <Mol_ID> (751)
7570

>  <Formula> (751)
C14H36Cl2N2O12

>  <MolWeight> (751)
495.34784

>  <Cat> (751)
S5417

>  <Name> (751)
Spectinomycin dihydrochloride pentahydrate

>  <Synonyms> (751)
Trobicin, Spectinomycin hydrochloride hydrate

>  <Target> (751)
Antibiotics,Bacterial

>  <Form> (751)
Dihydrochloride pentahydrate

>  <CAS> (751)
22189-32-8

>  <URL> (751)
http://www.selleckchem.com/products/spectinomycin-dihydrochloride-pentahydrate.html

$$$$

csChFnd80/01112413112D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   13.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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 O   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
   13.3115   10.4806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3115   13.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198   12.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280   13.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404   12.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   13.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   14.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404   15.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280   14.6757    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
  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
  1 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  2  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 19 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 26  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 33 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  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
M  END
>  <Mol_ID> (752)
7583

>  <Formula> (752)
C29H29ClN6O4

>  <MolWeight> (752)
561.03136

>  <Cat> (752)
S9786

>  <Name> (752)
BDTX-189

>  <Synonyms> (752)
N/A

>  <Target> (752)
EGFR,HER2,RIP kinase

>  <Form> (752)
Free Base

>  <CAS> (752)
2414572-47-5

>  <URL> (752)
http://www.selleckchem.com/products/bdtx-189.html

$$$$

csChFnd80/01112413112D

 36 37  0  0  0  0  0  0  0  0999 V2000
   12.1308    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    9.8784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.8784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5515    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    8.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    7.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   12.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    5.6388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7262    8.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    6.3072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   11.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   14.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   11.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   10.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   14.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415    9.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    7.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    8.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    7.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    5.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9947    7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3433    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    5.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3432    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 29  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
 10 27  2  0  0  0  0
 11 26  1  0  0  0  0
 11 28  1  0  0  0  0
 12 26  2  0  0  0  0
 12 27  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
 16 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 35  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
M  END
>  <Mol_ID> (753)
7589

>  <Formula> (753)
C24H27Cl3FN5O3

>  <MolWeight> (753)
558.8602832

>  <Cat> (753)
S0711

>  <Name> (753)
Canertinib dihydrochloride

>  <Synonyms> (753)
CI-1033 dihydrochloride, PD-183805 dihydrochloride

>  <Target> (753)
EGFR

>  <Form> (753)
Dihydrochloride

>  <CAS> (753)
289499-45-2

>  <URL> (753)
http://www.selleckchem.com/products/canertinib-dihydrochloride.html

$$$$

csChFnd80/01112413112D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.3031    3.1644    0.0000 P   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
    8.5156    3.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    2.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6031    4.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    1.9519    0.0000 O   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
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 N   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
    3.6373    8.4000    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
    1.2125    4.2000    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
    2.4249    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
    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  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
M  END
>  <Mol_ID> (754)
7591

>  <Formula> (754)
C9H16N3O5P

>  <MolWeight> (754)
277.214201

>  <Cat> (754)
S4483

>  <Name> (754)
Iproniazid phosphate

>  <Synonyms> (754)
N/A

>  <Target> (754)
MAO

>  <Form> (754)
Phosphate

>  <CAS> (754)
305-33-9

>  <URL> (754)
http://www.selleckchem.com/products/iproniazid-phosphate.html

$$$$

csChFnd80/01112413112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.4599    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7798    2.3751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0848    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    4.2100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7798    4.6402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6098    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147    1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    1.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897    5.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    4.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6448    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5849    0.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7514    4.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    5.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    7.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    5.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    8.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    8.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2403    5.5927    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  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
 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 22  1  0  0  0  0
  2 23  1  6  0  0  0
M  END
>  <Mol_ID> (755)
7593

>  <Formula> (755)
C15H23N3O3S

>  <MolWeight> (755)
325.42642

>  <Cat> (755)
S6584

>  <Name> (755)
Amdinocillin

>  <Synonyms> (755)
Mecillinam, Coactin, FL 1060

>  <Target> (755)
Antibiotics,Bacterial

>  <Form> (755)
Free Base

>  <CAS> (755)
32887-01-7

>  <URL> (755)
http://www.selleckchem.com/products/amdinocillin.html

$$$$

csChFnd80/01112413112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.7496    1.3322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032    8.9891    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.5667    2.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    0.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283    8.9144    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3200    4.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    3.5854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4248    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    4.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9503    5.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    5.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    5.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    2.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    6.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8275    7.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1064    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3558    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587    7.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274    4.0173    0.0000 C   0  0  0  0  0  0  0  0  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
  1 10  1  0  0  0  0
  3  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 21 25  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (756)
7595

>  <Formula> (756)
C19H13NaO5S

>  <MolWeight> (756)
376.35829

>  <Cat> (756)
S4418

>  <Name> (756)
Phenol Red sodium salt

>  <Synonyms> (756)
Phenolsulfonephthalein sodium salt

>  <Target> (756)
Dyes,Estrogen/progestogen Receptor

>  <Form> (756)
Sodium salt

>  <CAS> (756)
34487-61-1

>  <URL> (756)
http://www.selleckchem.com/products/phenol-red-sodium-salt.html

$$$$

csChFnd80/01112413112D

 17 19  0  0  0  0  0  0  0  0999 V2000
    3.3637    6.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968    9.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    3.9267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7497    1.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2001    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
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846    5.2574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5168    5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192    7.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1885    7.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7582    8.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668    2.8001    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    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8  3  1  6  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 15  1  0  0  0  0
  5 13  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 16  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  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (757)
7605

>  <Formula> (757)
C10H13N5O2

>  <MolWeight> (757)
235.24252

>  <Cat> (757)
S5979

>  <Name> (757)
2',3'-Dideoxyadenosine

>  <Synonyms> (757)
ddA, ddAdo

>  <Target> (757)
HBV,HIV

>  <Form> (757)
Free Base

>  <CAS> (757)
4097-22-7

>  <URL> (757)
http://www.selleckchem.com/products/2-3-dideoxyadenosine.html

$$$$

csChFnd80/01112413112D

 43 48  0  0  0  0  0  0  0  0999 V2000
   13.4827    6.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8519    7.0957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5519    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6152    4.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3363    5.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.9124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8495    0.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2744    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    5.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1240    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    8.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2116    9.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6115    9.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    7.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    6.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6991    4.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    5.4123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    6.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    5.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8495    4.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    7.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7123    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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  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
 12 13  1  6  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  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 22 30  1  0  0  0  0
 30 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 12 37  1  0  0  0  0
 37 38  1  1  0  0  0
 23 39  2  0  0  0  0
 34 40  2  0  0  0  0
  6 41  2  0  0  0  0
 42 43  3  0  0  0  0
  7 42  1  0  0  0  0
  5 23  1  0  0  0  0
M  END
>  <Mol_ID> (758)
7612

>  <Formula> (758)
C34H43N3O3

>  <MolWeight> (758)
541.72352

>  <Cat> (758)
S9723

>  <Name> (758)
CDDO-Im

>  <Synonyms> (758)
CDDO-Imidazolide, RTA-403, TP-235

>  <Target> (758)
Nrf2,PPAR

>  <Form> (758)
Free Base

>  <CAS> (758)
443104-02-7

>  <URL> (758)
http://www.selleckchem.com/products/cddo-im.html

$$$$

csChFnd80/01112413112D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.0499    2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0999    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4209    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0499    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8915    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 15  1  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
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (759)
7613

>  <Formula> (759)
C13H14N4O

>  <MolWeight> (759)
242.27646

>  <Cat> (759)
S0231

>  <Name> (759)
NSC15364

>  <Synonyms> (759)
N/A

>  <Target> (759)
Apoptosis related,VDAC

>  <Form> (759)
Free Base

>  <CAS> (759)
4550-72-5

>  <URL> (759)
http://www.selleckchem.com/products/nsc-15364.html

$$$$

csChFnd80/01112413112D

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.0085    5.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4305    3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    4.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5500    2.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3376    2.2372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1252    2.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8746    4.7638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3376    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8746    2.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252    4.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512    2.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6916    3.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500    5.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    3.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4443    6.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2865    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0141    7.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4205    5.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3376    3.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1144    1.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    1.5499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    3.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  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 19  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 24  3  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
  7 27  1  6  0  0  0
  6 26  1  1  0  0  0
  5 28  1  6  0  0  0
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (760)
7624

>  <Formula> (760)
C22H28O3

>  <MolWeight> (760)
340.45592

>  <Cat> (760)
S5785

>  <Name> (760)
Norethindrone acetate

>  <Synonyms> (760)
19-Norethindrone acetate, NA

>  <Target> (760)
Estrogen/progestogen Receptor

>  <Form> (760)
Free Base

>  <CAS> (760)
51-98-9

>  <URL> (760)
http://www.selleckchem.com/products/norethindrone-acetate.html

$$$$

csChFnd80/01112413112D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9320    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    1.7640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1890    1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3661    2.4640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9661    2.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5204    3.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.8607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.6607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7562    0.0000    0.0000 N   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  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  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  2  0  0  0  0
 13 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
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (761)
7638

>  <Formula> (761)
C12H18N6O3

>  <MolWeight> (761)
294.30972

>  <Cat> (761)
S9631

>  <Name> (761)
Puromycin aminonucleoside

>  <Synonyms> (761)
NSC 3056, PAN, Stylomycin aminonucleoside, ARDMA, SAN

>  <Target> (761)
Aminopeptidase,Apoptosis related,DPP

>  <Form> (761)
Free Base

>  <CAS> (761)
58-60-6

>  <URL> (761)
http://www.selleckchem.com/products/puromycin-aminonucleoside.html

$$$$

csChFnd80/01112413112D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  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 C   0  0  0  0  0  0  0  0  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  5  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (762)
7641

>  <Formula> (762)
C3H8OS2

>  <MolWeight> (762)
124.22502

>  <Cat> (762)
S4446

>  <Name> (762)
Dimercaprol

>  <Synonyms> (762)
Bal, 2,3-Dimercapto-1-propanol, Dithioglycerol

>  <Target> (762)
HIV

>  <Form> (762)
Free Base

>  <CAS> (762)
59-52-9

>  <URL> (762)
http://www.selleckchem.com/products/dimercaprol.html

$$$$

csChFnd80/01112413112D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.8553    7.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4553    7.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1000    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
   12.1247    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3371    4.9001    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  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 19  2  0  0  0  0
  9 23  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  2  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Mol_ID> (763)
7656

>  <Formula> (763)
C16H22Cl2N2O4S2

>  <MolWeight> (763)
441.39288

>  <Cat> (763)
S4730

>  <Name> (763)
Pyrithioxin Dihydrochloride

>  <Synonyms> (763)
Bonifen Dihydrochloride, Encefabol Dihydrochloride, Pyritinol Dihydrochloride, Vitamin B6 disulfide Dihydrochloride

>  <Target> (763)
Others

>  <Form> (763)
Dihydrochloride

>  <CAS> (763)
10049-83-9

>  <URL> (763)
http://www.selleckchem.com/products/pyrithioxin-dihydrochloride.html

$$$$

csChFnd80/01112413112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    9.2230    0.0000 S   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
    2.4248    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    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
    3.6374    4.9000    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    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5498   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    7.0000    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
   13.3369    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.9000    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
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
  6 25  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (764)
7658

>  <Formula> (764)
C23H22Cl2N2O3S

>  <MolWeight> (764)
477.40338

>  <Cat> (764)
S4452

>  <Name> (764)
ML162

>  <Synonyms> (764)
N/A

>  <Target> (764)
Ferroptosis,Peroxidases

>  <Form> (764)
Free Base

>  <CAS> (764)
1035072-16-2

>  <URL> (764)
http://www.selleckchem.com/products/ml162.html

$$$$

csChFnd80/01112413112D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.9928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.0928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8458    3.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245   10.1421    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.8899    7.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.8928    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.4903    8.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6080    5.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    1.3516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    6.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8899    3.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8657    1.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0882    4.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3694    5.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    4.6928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9019    4.6871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9019    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0655    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2158    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6701    2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4861    4.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 22  1  0  0  0  0
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  8 25  2  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  1  0  0  0  0
 11 34  1  0  0  0  0
 17 12  1  1  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 18 13  1  1  0  0  0
 13 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 27  1  0  0  0  0
 15 31  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
 29 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
>  <Mol_ID> (765)
7661

>  <Formula> (765)
C19H16N5NaO7S3

>  <MolWeight> (765)
545.54441

>  <Cat> (765)
S5495

>  <Name> (765)
Ceftiofur sodium

>  <Synonyms> (765)
N/A

>  <Target> (765)
Bacterial

>  <Form> (765)
Sodium

>  <CAS> (765)
104010-37-9

>  <URL> (765)
http://www.selleckchem.com/products/ceftiofur-sodium.html

$$$$

csChFnd80/01112413112D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    0.0000    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
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  9 25  2  0  0  0  0
 13 26  1  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (766)
7677

>  <Formula> (766)
C25H24N2O4

>  <MolWeight> (766)
416.46906

>  <Cat> (766)
S9807

>  <Name> (766)
EN4

>  <Synonyms> (766)
N/A

>  <Target> (766)
Myc

>  <Form> (766)
Free Base

>  <CAS> (766)
1197824-15-9

>  <URL> (766)
http://www.selleckchem.com/products/en4.html

$$$$

csChFnd80/01112413112D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.7383    2.8220    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1053    6.8949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0526    4.6371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2229    0.6509    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3216    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8545    0.7492    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.5482    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    3.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    7.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647    0.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644    6.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0526    2.3719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4217    4.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 29  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
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  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 22  2  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 14 11  1  1  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 17 12  1  1  0  0  0
 12 22  1  0  0  0  0
 13 24  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 18  1  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
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 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
M  END
>  <Mol_ID> (767)
7702

>  <Formula> (767)
C19H18Cl2N3NaO6S

>  <MolWeight> (767)
510.32349

>  <Cat> (767)
S5969

>  <Name> (767)
Dicloxacillin Sodium hydrate

>  <Synonyms> (767)
DLX, Dycill, Dynapen, Pathocil

>  <Target> (767)
Antineoplastic and Immunosuppressive Antibiotics,Immunology & Inflammation related,P450 (e.g. CYP17)

>  <Form> (767)
Sodium hydrate

>  <CAS> (767)
13412-64-1

>  <URL> (767)
http://www.selleckchem.com/products/dicloxacillin-sodium-hydrate.html

$$$$

csChFnd80/01112413112D

 50 53  0  0  0  0  0  0  0  0999 V2000
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   12.6501    9.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 30  2  0  0  0  0
 28 33  1  0  0  0  0
 30 39  1  0  0  0  0
 32 35  1  0  0  0  0
 32 38  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 42  2  0  0  0  0
 40 47  1  0  0  0  0
 41 42  1  0  0  0  0
 41 45  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  0  0  0  0
 44 48  1  0  0  0  0
 45 46  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (768)
7706

>  <Formula> (768)
C37H45NO12

>  <MolWeight> (768)
695.7527

>  <Cat> (768)
S4425

>  <Name> (768)
Rifamycin S

>  <Synonyms> (768)
N/A

>  <Target> (768)
Antibiotics,Bacterial,ROS

>  <Form> (768)
Free Base

>  <CAS> (768)
13553-79-2

>  <URL> (768)
http://www.selleckchem.com/products/rifamycin-s.html

$$$$

csChFnd80/01112413112D

 42 46  0  0  0  0  0  0  0  0999 V2000
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    4.8497   10.5000    0.0000 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    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
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  4 25  1  0  0  0  0
 33 34  1  0  0  0  0
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M  END
>  <Mol_ID> (769)
7723

>  <Formula> (769)
C32H37N7O3

>  <MolWeight> (769)
567.68128

>  <Cat> (769)
S8393

>  <Name> (769)
HG-9-91-01

>  <Synonyms> (769)
SIK inhibitor 1

>  <Target> (769)
SIK

>  <Form> (769)
Free Base

>  <CAS> (769)
1456858-58-4

>  <URL> (769)
http://www.selleckchem.com/products/hg-9-91-01.html

$$$$

csChFnd80/01112413112D

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    0.0000    1.3951    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    3.4927    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  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
 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
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (770)
7738

>  <Formula> (770)
C21H21BrN2O3

>  <MolWeight> (770)
429.30704

>  <Cat> (770)
S0183

>  <Name> (770)
NIBR189

>  <Synonyms> (770)
N/A

>  <Target> (770)
GPR

>  <Form> (770)
Free Base

>  <CAS> (770)
1599432-08-2

>  <URL> (770)
http://www.selleckchem.com/products/nibr189.html

$$$$

csChFnd80/01112413112D

 57 56  0  0  0  0  0  0  0  0999 V2000
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    2.4249    7.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12 55  1  0  0  0  0
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 24 50  1  0  0  0  0
 25 33  2  0  0  0  0
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 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 30  2  0  0  0  0
 28 38  1  0  0  0  0
 29 31  2  0  0  0  0
 29 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 36 46  2  0  0  0  0
 37 47  2  0  0  0  0
 38 42  2  0  0  0  0
 39 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 45  2  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
M  END
>  <Mol_ID> (771)
7742

>  <Formula> (771)
C32H34F4N6Na2O11S2

>  <MolWeight> (771)
864.7491128

>  <Cat> (771)
S5608

>  <Name> (771)
Pantoprazole sodium hydrate

>  <Synonyms> (771)
Protonix, BY1023 sodium hydrate, SKF96022 sodium hydrate

>  <Target> (771)
ATPase,Proton Pump

>  <Form> (771)
Sodium hydrate

>  <CAS> (771)
164579-32-2

>  <URL> (771)
http://www.selleckchem.com/products/pantoprazole-sodium-hydrate.html

$$$$

csChFnd80/01112413112D

 28 27  0  0  0  0  0  0  0  0999 V2000
   12.4784    5.1756    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 15  2  1  1  0  0  0
 21  2  1  6  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
 16  4  1  6  0  0  0
 17  5  1  6  0  0  0
 18  6  1  1  0  0  0
 19  7  1  6  0  0  0
 20  8  1  1  0  0  0
  9 28  1  0  0  0  0
 10 28  2  0  0  0  0
 22 12  1  1  0  0  0
 24 13  1  6  0  0  0
 13 27  1  0  0  0  0
 14 27  2  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
 18 20  1  0  0  0  0
 19 20  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  1  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (772)
7759

>  <Formula> (772)
C14H28ClN3O10

>  <MolWeight> (772)
433.83922

>  <Cat> (772)
S5968

>  <Name> (772)
Kasugamycin hydrochloride hydrate

>  <Synonyms> (772)
Ksg hydrochloride hydrate

>  <Target> (772)
Antibiotics

>  <Form> (772)
Hydrochloride hydrate

>  <CAS> (772)
200132-83-8

>  <URL> (772)
http://www.selleckchem.com/products/kasugamycin-hydrochloride-hydrate.html

$$$$

csChFnd80/01112413112D

 37 40  0  0  0  0  0  0  0  0999 V2000
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  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  2  0  0  0  0
  6 25  1  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 36  1  0  0  0  0
 11 36  2  0  0  0  0
 18 12  1  1  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 19 13  1  1  0  0  0
 13 26  1  0  0  0  0
 14 27  2  0  0  0  0
 15 28  2  0  0  0  0
 15 31  1  0  0  0  0
 16 29  1  0  0  0  0
 16 35  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (773)
7774

>  <Formula> (773)
C20H20N6O7S4

>  <MolWeight> (773)
584.6688

>  <Cat> (773)
S5235

>  <Name> (773)
Cefodizime

>  <Synonyms> (773)
CEF, CDZ

>  <Target> (773)
Bacterial

>  <Form> (773)
Free Base

>  <CAS> (773)
69739-16-8

>  <URL> (773)
http://www.selleckchem.com/products/cefodizime.html

$$$$

csChFnd80/01112413112D

 34 35  0  0  0  0  0  0  0  0999 V2000
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   13.3146    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.2650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.2653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    6.8653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    6.8653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743    6.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    3.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.7643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3369    4.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    5.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5491    2.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    5.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3991    5.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 27  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  1  0  0  0  0
  8 26  2  0  0  0  0
  9 33  2  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 30  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (774)
7784

>  <Formula> (774)
C21H16Cl2F4N4O3

>  <MolWeight> (774)
519.2763528

>  <Cat> (774)
S4947

>  <Name> (774)
Regorafenib Hydrochloride

>  <Synonyms> (774)
Stivarga, BAY 73-4506 hydrochloride

>  <Target> (774)
c-Kit,c-RET,PDGFR,Raf,VEGFR

>  <Form> (774)
Hydrochloride

>  <CAS> (774)
835621-07-3

>  <URL> (774)
http://www.selleckchem.com/products/regorafenib-hydrochloride.html

$$$$

csChFnd80/01112413112D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.3114    0.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125    3.1543    0.0000 N   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
    3.7451    5.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    4.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757    5.4072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3163    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7412    5.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    5.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7412    3.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5288    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9536    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1661    5.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1661    7.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3785    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3785    7.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  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 15  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (775)
7791

>  <Formula> (775)
C17H17N5O

>  <MolWeight> (775)
307.34978

>  <Cat> (775)
S8052

>  <Name> (775)
LY-2183240

>  <Synonyms> (775)
N/A

>  <Target> (775)
FAAH

>  <Form> (775)
Free Base

>  <CAS> (775)
874902-19-9

>  <URL> (775)
http://www.selleckchem.com/products/ly-2183240.html

$$$$

csChFnd80/01112413112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2744    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    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
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    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9118    0.0000    0.0000 O   0  5  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
  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
  8 11  1  0  0  0  0
  4  5  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
 12 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
  1 12  1  0  0  0  0
M  END
>  <Mol_ID> (776)
7795

>  <Formula> (776)
C13H9ClFN3O3

>  <MolWeight> (776)
309.6802632

>  <Cat> (776)
S9806

>  <Name> (776)
DTHIB

>  <Synonyms> (776)
N/A

>  <Target> (776)
HSP (HSP90)

>  <Form> (776)
Free Base

>  <CAS> (776)
897326-30-6

>  <URL> (776)
http://www.selleckchem.com/products/dthib.html

$$$$

csChFnd80/01112413112D

 24 25  0  0  0  0  0  0  0  0999 V2000
   13.3458    5.6085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    1.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    0.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    0.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9176    1.4014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0693    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4933    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1296    3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3464    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3458    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5624    3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    3.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 19  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (777)
7797

>  <Formula> (777)
C18H16ClNO4

>  <MolWeight> (777)
345.77694

>  <Cat> (777)
S2973

>  <Name> (777)
SEC inhibitor KL-1

>  <Synonyms> (777)
KL-1

>  <Target> (777)
Others

>  <Form> (777)
Free Base

>  <CAS> (777)
900308-84-1

>  <URL> (777)
http://www.selleckchem.com/products/sec-inhibitor-kl-1.html

$$$$

csChFnd80/01112413112D

 72 75  0  0  0  0  0  0  0  0999 V2000
   12.4771    8.1276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151    9.4844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944    2.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2149    3.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5730    3.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1550   12.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0979   12.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3158    4.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9133    4.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5265   10.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8146   10.7387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6528    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1040   11.4635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6872    1.8812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6143    4.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1089   10.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2907    1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5327    9.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4649   10.1115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8948    7.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8085   11.7307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9751    3.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8839    8.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1656   11.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4587   11.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7875   14.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0694   16.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4254   16.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
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 10 56  2  0  0  0  0
 11 57  2  0  0  0  0
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 15 31  1  0  0  0  0
 34 15  1  6  0  0  0
 16 33  1  0  0  0  0
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 18 45  1  0  0  0  0
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 21 50  1  0  0  0  0
 21 57  1  0  0  0  0
 22 53  1  0  0  0  0
 22 58  1  0  0  0  0
 23 49  1  0  0  0  0
 51 24  1  1  0  0  0
 25 56  1  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  6  0  0  0
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 29 30  1  0  0  0  0
 33 32  1  6  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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 39 40  1  0  0  0  0
 40 42  1  1  0  0  0
 41 43  1  0  0  0  0
 42 49  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 56  1  0  0  0  0
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 48 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 55  1  6  0  0  0
 51 58  1  0  0  0  0
 53 57  1  0  0  0  0
 53 59  1  1  0  0  0
 54 61  1  0  0  0  0
 55 60  1  0  0  0  0
 59 62  1  0  0  0  0
 60 63  2  0  0  0  0
 60 64  1  0  0  0  0
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 70 72  2  0  0  0  0
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M  END
>  <Mol_ID> (778)
7806

>  <Formula> (778)
C46H65N13O11S2

>  <MolWeight> (778)
1040.2188

>  <Cat> (778)
P1047

>  <Name> (778)
Felypressin Acetate

>  <Synonyms> (778)
H-[Cys-Phe-Phe-Gln-Asn-Cys]-Pro-Lys-Gly-NH2

>  <Target> (778)
5-alpha Reductase

>  <Form> (778)
Free Base

>  <CAS> (778)
56-59-7

>  <URL> (778)
http://www.selleckchem.com/peptide/felypressin-acetate.html

$$$$

csChFnd80/01112413112D

 15 15  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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    3.6457    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  6  8  1  0  0  0  0
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 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (779)
7809

>  <Formula> (779)
C13H17NO

>  <MolWeight> (779)
203.28018

>  <Cat> (779)
S1711

>  <Name> (779)
Crotamiton

>  <Synonyms> (779)
N/A

>  <Target> (779)
Others

>  <Form> (779)
Free Base

>  <CAS> (779)
483-63-6

>  <URL> (779)
http://www.selleckchem.com/products/Crotamiton.html

$$$$

csChFnd80/01112413112D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2154    2.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4299    2.0923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6303    2.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    4.2036    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  6  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  8  1  0  0  0  0
 12 14  1  6  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 15  1  0  0  0  0
  6 21  1  6  0  0  0
  5 22  1  1  0  0  0
  1 23  1  1  0  0  0
 13 24  1  1  0  0  0
  9 25  1  1  0  0  0
 11 26  1  1  0  0  0
 16 27  1  6  0  0  0
 18 28  1  6  0  0  0
  2 29  1  6  0  0  0
 19 30  1  1  0  0  0
 17 31  1  1  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
  4 34  1  6  0  0  0
 15 35  1  1  0  0  0
M  END
>  <Mol_ID> (780)
7813

>  <Formula> (780)
C18H37N5O10

>  <MolWeight> (780)
483.51388

>  <Cat> (780)
S4383

>  <Name> (780)
Bekanamycin

>  <Synonyms> (780)
Kanamycin B

>  <Target> (780)
Others

>  <Form> (780)
Free Base

>  <CAS> (780)
4696-76-8

>  <URL> (780)
http://www.selleckchem.com/products/bekanamycin.html

$$$$

csChFnd80/01112413112D

 67 72  0  0  0  0  0  0  0  0999 V2000
   18.4211    2.6490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1252    3.8035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0286    2.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1293    1.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5162    3.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3820    5.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5809    2.8016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4917    1.4625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4819    0.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1976    2.6431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0532    6.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9223    3.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9270    1.6861    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1558    0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6772    2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9222    5.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8901    3.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (781)
7822

>  <Formula> (781)
C36H62O31

>  <MolWeight> (781)
990.85888

>  <Cat> (781)
S9197

>  <Name> (781)
Maltohexaose

>  <Synonyms> (781)
Amylohexaose

>  <Target> (781)
Others

>  <Form> (781)
Free Base

>  <CAS> (781)
34620-77-4

>  <URL> (781)
http://www.selleckchem.com/products/maltohexaose.html

$$$$

csChFnd80/01112413112D

 34 37  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (782)
7835

>  <Formula> (782)
C25H20N6O3

>  <MolWeight> (782)
452.4647

>  <Cat> (782)
S9780

>  <Name> (782)
JH-X-119-01

>  <Synonyms> (782)
N/A

>  <Target> (782)
IRAK

>  <Form> (782)
Free Base

>  <CAS> (782)
2227368-54-7

>  <URL> (782)
http://www.selleckchem.com/products/jh-x-119-01.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (783)
7870

>  <Formula> (783)
C30H32F2O2

>  <MolWeight> (783)
462.5706864

>  <Cat> (783)
S0472

>  <Name> (783)
EC330

>  <Synonyms> (783)
N/A

>  <Target> (783)
Interleukins

>  <Form> (783)
Free Base

>  <CAS> (783)
2016795-77-8

>  <URL> (783)
http://www.selleckchem.com/products/ec330.html

$$$$

csChFnd80/01112413112D

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7884

>  <Formula> (784)
C20H22N4O2

>  <MolWeight> (784)
350.41428

>  <Cat> (784)
S1976

>  <Name> (784)
LCH-7749944

>  <Synonyms> (784)
GNF-PF-2356

>  <Target> (784)
PAK

>  <Form> (784)
Free Base

>  <CAS> (784)
796888-12-5

>  <URL> (784)
http://www.selleckchem.com/products/lch-7749944.html

$$$$

csChFnd80/01112413112D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (785)
7953

>  <Formula> (785)
C10H8Br2N2O2

>  <MolWeight> (785)
347.99072

>  <Cat> (785)
S9787

>  <Name> (785)
Conoidin A

>  <Synonyms> (785)
N/A

>  <Target> (785)
Others

>  <Form> (785)
Free Base

>  <CAS> (785)
18080-67-6

>  <URL> (785)
http://www.selleckchem.com/products/conoidin-a.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (786)
7974

>  <Formula> (786)
C23H22ClF3N6O2S

>  <MolWeight> (786)
538.9729896

>  <Cat> (786)
S9900

>  <Name> (786)
JNJ-63576253 (TRC-253)

>  <Synonyms> (786)
N/A

>  <Target> (786)
Androgen Receptor

>  <Form> (786)
Free Base

>  <CAS> (786)
2110428-64-1

>  <URL> (786)
http://www.selleckchem.com/products/jnj-63576253-trc-253.html

$$$$

csChFnd80/01112413112D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (787)
7995

>  <Formula> (787)
C9H10ClN5O2R

>  <MolWeight> (787)
255.661

>  <Cat> (787)
E0172

>  <Name> (787)
Imidacloprid

>  <Synonyms> (787)
N/A

>  <Target> (787)
AChR

>  <Form> (787)
Free Base

>  <CAS> (787)
138261-41-3

>  <URL> (787)
http://www.selleckchem.com/products/imidacloprid.html

$$$$

csChFnd80/01112413112D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (788)
7997

>  <Formula> (788)
C7H14N4O3

>  <MolWeight> (788)
202.21106

>  <Cat> (788)
E0176

>  <Name> (788)
Dinotefuran

>  <Synonyms> (788)
MTI-446

>  <Target> (788)
AChR

>  <Form> (788)
Free Base

>  <CAS> (788)
165252-70-0

>  <URL> (788)
http://www.selleckchem.com/products/dinotefuran.html

$$$$

csChFnd80/01112413112D

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>  <Mol_ID> (789)
8033

>  <Formula> (789)
C16H18N2O6

>  <MolWeight> (789)
334.32392

>  <Cat> (789)
S0572

>  <Name> (789)
SMCC

>  <Synonyms> (789)
Succinimidyl-4-(N-maleimidomethyl cyclohexane)-1-carboxylate

>  <Target> (789)
ADC Linker,Others

>  <Form> (789)
Free Base

>  <CAS> (789)
64987-85-5

>  <URL> (789)
http://www.selleckchem.com/products/smcc.html

$$$$

csChFnd80/01112413112D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  6  8  1  0  0  0  0
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  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (790)
8041

>  <Formula> (790)
C19H21N3OS

>  <MolWeight> (790)
339.45454

>  <Cat> (790)
S0837

>  <Name> (790)
HJC0197

>  <Synonyms> (790)
N/A

>  <Target> (790)
cAMP

>  <Form> (790)
Free Base

>  <CAS> (790)
1383539-73-8

>  <URL> (790)
http://www.selleckchem.com/products/hjc0197.html

$$$$

csChFnd80/01112413112D

 17 17  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (791)
C11H20ClNO3S

>  <MolWeight> (791)
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>  <Cat> (791)
S9782

>  <Name> (791)
Sulfopin

>  <Synonyms> (791)
PIN1-3

>  <Target> (791)
Others

>  <Form> (791)
Free Base

>  <CAS> (791)
2451481-08-4

>  <URL> (791)
http://www.selleckchem.com/products/sulfopin.html

$$$$

csChFnd80/01112413112D

 11 11  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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  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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M  END
>  <Mol_ID> (792)
8098

>  <Formula> (792)
C6H11FO4

>  <MolWeight> (792)
166.1475432

>  <Cat> (792)
S9954

>  <Name> (792)
SGN-2FF

>  <Synonyms> (792)
2-fluorofucose

>  <Target> (792)
Transferase

>  <Form> (792)
Free Base

>  <CAS> (792)
2089647-47-0

>  <URL> (792)
http://www.selleckchem.com/products/sgn-2ff.html

$$$$

csChFnd80/01112413112D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  1 20  1  0  0  0  0
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  3  6  1  0  0  0  0
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  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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M  END
>  <Mol_ID> (793)
8128

>  <Formula> (793)
C15H16N2O4

>  <MolWeight> (793)
288.29854

>  <Cat> (793)
E0127

>  <Name> (793)
C-170

>  <Synonyms> (793)
N/A

>  <Target> (793)
STING

>  <Form> (793)
Free Base

>  <CAS> (793)
346691-38-1

>  <URL> (793)
http://www.selleckchem.com/products/c-170.html

$$$$

csChFnd80/01112413112D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (794)
8129

>  <Formula> (794)
C17H20N2O4

>  <MolWeight> (794)
316.3517

>  <Cat> (794)
E0128

>  <Name> (794)
C-171

>  <Synonyms> (794)
N/A

>  <Target> (794)
STING

>  <Form> (794)
Free Base

>  <CAS> (794)
2244881-69-2

>  <URL> (794)
http://www.selleckchem.com/products/c-171.html

$$$$

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 21 26  2  0  0  0  0
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M  END
>  <Mol_ID> (795)
8138

>  <Formula> (795)
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>  <MolWeight> (795)
545.11316

>  <Cat> (795)
E0138

>  <Name> (795)
YQ128

>  <Synonyms> (795)
N/A

>  <Target> (795)
NLRP3

>  <Form> (795)
Free Base

>  <CAS> (795)
2454246-18-3

>  <URL> (795)
http://www.selleckchem.com/products/yq128.html

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csChFnd80/01112413112D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  1 14  1  0  0  0  0
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  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (796)
8157

>  <Formula> (796)
C14H22O4

>  <MolWeight> (796)
254.32208

>  <Cat> (796)
S9819

>  <Name> (796)
C75

>  <Target> (796)
Others

>  <Form> (796)
free base

>  <CAS> (796)
218137-86-1

>  <URL> (796)
http://www.selleckchem.com/products/c-75.html

$$$$

csChFnd80/01112413112D

 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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  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
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  5 12  1  0  0  0  0
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M  END
>  <Mol_ID> (797)
8185

>  <Formula> (797)
C12H7ClF2N2O

>  <MolWeight> (797)
268.6465864

>  <Cat> (797)
E0105

>  <Name> (797)
ICA-27243

>  <Synonyms> (797)
N/A

>  <Target> (797)
Potassium Channel

>  <Form> (797)
free base

>  <CAS> (797)
325457-89-4

>  <URL> (797)
http://www.selleckchem.com/products/ica-27243.html

$$$$

csChFnd80/01112413112D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
   12.1242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9739    2.8000    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  8  1  0  0  0  0
  2  4  2  0  0  0  0
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  7 25  1  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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M  END
>  <Mol_ID> (798)
8186

>  <Formula> (798)
C20H20BrClN2O

>  <MolWeight> (798)
419.7426

>  <Cat> (798)
E0106

>  <Name> (798)
ML401

>  <Target> (798)
GPR

>  <Form> (798)
free base

>  <CAS> (798)
1597489-14-9

>  <URL> (798)
http://www.selleckchem.com/products/ml401.html

$$$$

csChFnd80/01112413112D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  2  1  6  0  0  0
  7  4  1  6  0  0  0
  1  8  1  1  0  0  0
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  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
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 11 10  1  0  0  0  0
 11  5  1  1  0  0  0
M  END
>  <Mol_ID> (799)
8196

>  <Formula> (799)
C6H12O5

>  <MolWeight> (799)
164.15648

>  <Cat> (799)
E0245

>  <Name> (799)
Rhamnose

>  <Synonyms> (799)
L-Rhamnose

>  <Target> (799)
Others

>  <Form> (799)
free base

>  <CAS> (799)
3615-41-6

>  <URL> (799)
http://www.selleckchem.com/products/rhamnose.html

$$$$

csChFnd80/01112413112D

 15 15  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    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
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
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M  END
>  <Mol_ID> (800)
8223

>  <Formula> (800)
C10H7NO4

>  <MolWeight> (800)
205.16688

>  <Cat> (800)
S0324

>  <Name> (800)
Tyrphostin AG30 (AG30)

>  <Synonyms> (800)
N/A

>  <Target> (800)
EGFR

>  <Form> (800)
free base

>  <CAS> (800)
122520-79-0

>  <URL> (800)
http://www.selleckchem.com/products/ag30.html

$$$$

csChFnd80/01112413112D

 23 24  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (801)
8231

>  <Formula> (801)
C14H9Cl2F3N2O2

>  <MolWeight> (801)
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>  <Cat> (801)
S0518

>  <Name> (801)
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>  <Synonyms> (801)
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>  <Target> (801)
AChR

>  <Form> (801)
free base

>  <CAS> (801)
501684-93-1

>  <URL> (801)
http://www.selleckchem.com/products/ns-1738.html

$$$$

csChFnd80/01112413112D

 26 26  0  0  0  0  0  0  0  0999 V2000
   24.2999    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5109    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0854    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5109    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7218    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8772    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0854    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9109    2.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9364    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7218    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6613    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8772    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9364    2.8036    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   29.1473    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9364    7.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6613    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1473    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4488    2.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4488    0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0240    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2329    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0240    0.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8047    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1828    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
  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  3  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  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  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
 20 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
M  END
>  <Mol_ID> (802)
8233

>  <Formula> (802)
C20H22BrCl2N3

>  <MolWeight> (802)
455.21878

>  <Cat> (802)
S0531

>  <Name> (802)
DG172 dihydrochloride

>  <Synonyms> (802)
N/A

>  <Target> (802)
PPAR

>  <Form> (802)
Dihydrochloride

>  <CAS> (802)
1361504-77-9

>  <URL> (802)
http://www.selleckchem.com/products/dg172-dihydrochloride.html

$$$$

csChFnd80/01112413112D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4555    3.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2784    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4555    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4908    2.0999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4908    3.4999    0.0000 F   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
    3.6373    1.4000    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
    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    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    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  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  9  2  0  0  0  0
 10  8  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4 11  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
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 22  1  0  0  0  0
 19 26  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (803)
8234

>  <Formula> (803)
C15H8ClF5N2O3

>  <MolWeight> (803)
394.680636

>  <Cat> (803)
S0534

>  <Name> (803)
PK150

>  <Synonyms> (803)
N/A

>  <Target> (803)
Bacterial

>  <Form> (803)
free base

>  <CAS> (803)
2165324-62-7

>  <URL> (803)
http://www.selleckchem.com/products/pk150.html

$$$$

csChFnd80/01112413112D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6424    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8553    1.4008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    3.4997    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.0999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4938    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7081    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189    2.0999    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  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (804)
8257

>  <Formula> (804)
C6H10O2S4

>  <MolWeight> (804)
242.4024

>  <Cat> (804)
S0889

>  <Name> (804)
Dixanthogen

>  <Synonyms> (804)
N/A

>  <Target> (804)
Anti-infection

>  <Form> (804)
free base

>  <CAS> (804)
502-55-6

>  <URL> (804)
http://www.selleckchem.com/products/dixanthogen.html

$$$$

csChFnd80/01112413112D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.1682    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    3.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    3.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    1.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860    0.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8274    3.7561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    3.7788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0282    1.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6646    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8598    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6646    0.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8598    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9596    2.5950    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
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  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
 15 16  2  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
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (805)
8258

>  <Formula> (805)
C15H15ClN4O

>  <MolWeight> (805)
302.7588

>  <Cat> (805)
S0893

>  <Name> (805)
SB-200646A

>  <Synonyms> (805)
N/A

>  <Target> (805)
5-HT Receptor

>  <Form> (805)
hydrochloride

>  <CAS> (805)
143797-62-0

>  <URL> (805)
http://www.selleckchem.com/products/sb-200646a.html

$$$$

csChFnd80/01112413112D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.6488    8.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139    8.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    7.0324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0139    5.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    5.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    7.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   10.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    9.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234    9.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    8.1651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7212    5.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1212    5.8201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6212    4.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0522    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7143    1.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880    2.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028    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  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10  1  1  0  0  0  0
  9  2  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
  3 15  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 17 18  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 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
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
>  <Mol_ID> (806)
8278

>  <Formula> (806)
C22H20ClN5OS

>  <MolWeight> (806)
437.9451

>  <Cat> (806)
S2941

>  <Name> (806)
(+)-JQ1 PA

>  <Synonyms> (806)
N/A

>  <Target> (806)
Epigenetic Reader Domain

>  <Form> (806)
free base

>  <CAS> (806)
2115701-93-2

>  <URL> (806)
http://www.selleckchem.com/products/jq1-pa.html

$$$$

csChFnd80/01112413112D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    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
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    0.6999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    2.7999    0.0000 F   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  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
 11 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
 18 19  1  0  0  0  0
 14 19  2  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
 16 20  1  0  0  0  0
 13 14  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (807)
8280

>  <Formula> (807)
C15H11F3N2O3

>  <MolWeight> (807)
324.2546496

>  <Cat> (807)
S2955

>  <Name> (807)
NS1652

>  <Synonyms> (807)
N/A

>  <Target> (807)
Chloride Channel,VRAC

>  <Form> (807)
free base

>  <CAS> (807)
1566-81-0

>  <URL> (807)
http://www.selleckchem.com/products/ns1652.html

$$$$

csChFnd80/01112413112D

 48 52  0  0  0  0  0  0  0  0999 V2000
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 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 27  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  2  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
 43 45  1  0  0  0  0
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 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <Mol_ID> (808)
8321

>  <Formula> (808)
C34H36Cl2N8O4

>  <MolWeight> (808)
691.60684

>  <Cat> (808)
S7715

>  <Name> (808)
FIIN-3

>  <Target> (808)
FGFR

>  <Form> (808)
free base

>  <CAS> (808)
1637735-84-2

>  <URL> (808)
http://www.selleckchem.com/products/fiin-3.html

$$$$

csChFnd80/01112413112D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.8496    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1240    1.4001    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  3  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
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  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (809)
8356

>  <Formula> (809)
C13H15NO2

>  <MolWeight> (809)
217.2637

>  <Cat> (809)
E0471

>  <Name> (809)
Alkyne tyramide

>  <Synonyms> (809)
N/A

>  <Target> (809)
Peroxidases

>  <Form> (809)
free base

>  <CAS> (809)
1694495-59-4

>  <URL> (809)
http://www.selleckchem.com/products/alkyne-tyramide.html

$$$$

csChFnd80/01112413112D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (810)
8360

>  <Formula> (810)
C18H19NO4

>  <MolWeight> (810)
313.34776

>  <Cat> (810)
E0477

>  <Name> (810)
N-Caffeoyl O-methyltyramine

>  <Synonyms> (810)
N/A

>  <Target> (810)
Carbohydrate Metabolism

>  <Form> (810)
free base

>  <CAS> (810)
189307-47-9

>  <URL> (810)
http://www.selleckchem.com/products/n-caffeoyl-o-methyltyramine.html

$$$$

csChFnd80/01112413112D

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 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
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 22 24  1  0  0  0  0
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 23 26  2  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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 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (811)
8409

>  <Formula> (811)
C25H22O10

>  <MolWeight> (811)
482.43618

>  <Cat> (811)
E0758

>  <Name> (811)
Silydianin

>  <Synonyms> (811)
N/A

>  <Target> (811)
phosphatase

>  <Form> (811)
free base

>  <CAS> (811)
29782-68-1

>  <URL> (811)
http://www.selleckchem.com/products/silydianin.html

$$$$

csChFnd80/01112413112D

 19 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  3  4  3  0  0  0  0
  5  6  1  0  0  0  0
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M  END
>  <Mol_ID> (812)
8413

>  <Formula> (812)
C16H11N3

>  <MolWeight> (812)
245.27864

>  <Cat> (812)
E0779

>  <Name> (812)
Paprotrain

>  <Target> (812)
DYRK,Kinesin

>  <Form> (812)
free base

>  <CAS> (812)
57046-73-8

>  <URL> (812)
http://www.selleckchem.com/products/paprotrain.html

$$$$

csChFnd80/01112413112D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (813)
8428

>  <Formula> (813)
C13H8Cl4N2O

>  <MolWeight> (813)
350.02742

>  <Cat> (813)
E0795

>  <Name> (813)
COH-SR4

>  <Target> (813)
AMPK,mTOR

>  <Form> (813)
free base

>  <CAS> (813)
73439-19-7

>  <URL> (813)
http://www.selleckchem.com/products/coh-sr4.html

$$$$

csChFnd80/01112413112D

 23 26  0  0  0  0  0  0  0  0999 V2000
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 12 13  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 18  1  0  0  0  0
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  4 15  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (814)
8463

>  <Formula> (814)
C16H16N6O

>  <MolWeight> (814)
308.33784

>  <Cat> (814)
E0998

>  <Name> (814)
PFE-360

>  <Synonyms> (814)
PF-06685360

>  <Target> (814)
LRRK2

>  <Form> (814)
free base

>  <CAS> (814)
1527475-61-1

>  <URL> (814)
http://www.selleckchem.com/products/pfe-360.html

$$$$

csChFnd80/01112413112D

 28 31  0  0  0  0  0  0  0  0999 V2000
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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
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 27 22  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
>  <Mol_ID> (815)
8484

>  <Formula> (815)
C22H21N3O3

>  <MolWeight> (815)
375.42044

>  <Cat> (815)
E1126

>  <Name> (815)
AFN-1252

>  <Synonyms> (815)
Debio 1452

>  <Target> (815)
Anti-infection

>  <Form> (815)
free base

>  <CAS> (815)
620175-39-5

>  <URL> (815)
http://www.selleckchem.com/products/afn-1252.html

$$$$

csChFnd80/01112413112D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (816)
8503

>  <Formula> (816)
C18H13N3O3S2

>  <MolWeight> (816)
383.44412

>  <Cat> (816)
E1189

>  <Name> (816)
TES-1025

>  <Target> (816)
Decarboxylase

>  <Form> (816)
free base

>  <CAS> (816)
1883602-21-8

>  <URL> (816)
http://www.selleckchem.com/products/tes-1025.html

$$$$

csChFnd80/01112413112D

 32 34  0  0  0  0  0  0  0  0999 V2000
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 28 23  1  0  0  0  0
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  7  8  1  0  0  0  0
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M  END
>  <Mol_ID> (817)
8504

>  <Formula> (817)
C20H18ClF6N3O2

>  <MolWeight> (817)
481.8192392

>  <Cat> (817)
E1190

>  <Name> (817)
UC2288

>  <Target> (817)
p21

>  <Form> (817)
free base

>  <CAS> (817)
1394011-91-6

>  <URL> (817)
http://www.selleckchem.com/products/uc2288.html

$$$$

csChFnd80/01112413112D

 29 33  0  0  0  0  0  0  0  0999 V2000
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 13  8  1  6  0  0  0
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M  END
>  <Mol_ID> (818)
8519

>  <Formula> (818)
C22H22N6O

>  <MolWeight> (818)
386.44968

>  <Cat> (818)
E2250

>  <Name> (818)
IBT6A

>  <Target> (818)
Others

>  <Form> (818)
free base

>  <CAS> (818)
1022150-12-4

>  <URL> (818)
http://www.selleckchem.com/products/ibt6a.html

$$$$

csChFnd80/01112413112D

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>  <Mol_ID> (819)
8522

>  <Formula> (819)
C22H30O8

>  <MolWeight> (819)
422.4688

>  <Cat> (819)
E2354

>  <Name> (819)
Valepotriate

>  <Target> (819)
Bcl-2,Caspase,Decarboxylase,GABA Receptor

>  <Form> (819)
free base

>  <CAS> (819)
18296-44-1

>  <URL> (819)
http://www.selleckchem.com/products/valepotriate.html

$$$$

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  4  9  1  0  0  0  0
 21 22  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
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 29  2  0  0  0  0
 35 30  2  0  0  0  0
 34 39  2  0  0  0  0
 28 35  1  0  0  0  0
 24 28  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (820)
8543

>  <Formula> (820)
C27H23F2N7O3

>  <MolWeight> (820)
531.5134264

>  <Cat> (820)
E2505

>  <Name> (820)
TBAP-001

>  <Synonyms> (820)
Synthesis 13

>  <Target> (820)
Raf

>  <Form> (820)
free base

>  <CAS> (820)
1777832-90-2

>  <URL> (820)
http://www.selleckchem.com/products/tbap-001.html

$$$$
>  <Mol_ID> (821)
8558

>  <Cat> (821)
E2548

>  <Name> (821)
N-(p-Coumaroyl) Serotonin

>  <Synonyms> (821)
p-coumaroylserotonin

>  <Target> (821)
PDGFR

>  <Form> (821)
free base

>  <CAS> (821)
68573-24-0

>  <URL> (821)
http://www.selleckchem.com/products/n--p-coumaroyl--serotonin.html

$$$$

csChFnd80/01112413112D

 28 32  0  0  0  0  0  0  0  0999 V2000
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  1  6  2  0  0  0  0
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  5 10  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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 11 16  1  0  0  0  0
  8 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 23 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 28  1  0  0  0  0
 23 28  1  0  0  0  0
 20 23  1  6  0  0  0
 17 10  1  1  0  0  0
M  END
>  <Mol_ID> (822)
8571

>  <Formula> (822)
C21H31N5O2

>  <MolWeight> (822)
385.50314

>  <Cat> (822)
E2647

>  <Name> (822)
AZ1495

>  <Target> (822)
IRAK

>  <Form> (822)
free base

>  <CAS> (822)
2196204-23-4

>  <URL> (822)
http://www.selleckchem.com/products/az1495.html

$$$$

csChFnd80/01112413112D

 25 26  0  0  0  0  0  0  0  0999 V2000
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  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  8 11  1  0  0  0  0
  4  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (823)
8602

>  <Formula> (823)
C16H20F3N3O3

>  <MolWeight> (823)
359.3435096

>  <Cat> (823)
E2847

>  <Name> (823)
TPPU

>  <Target> (823)
Epoxide Hydrolase

>  <Form> (823)
free base

>  <CAS> (823)
1222780-33-7

>  <URL> (823)
http://www.selleckchem.com/products/tppu.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (824)
8664

>  <Formula> (824)
C28H27F3N8S

>  <MolWeight> (824)
564.6277896

>  <Cat> (824)
S7817

>  <Name> (824)
MI-503

>  <Synonyms> (824)
N/A

>  <Target> (824)
Histone Methyltransferase,MLL

>  <Form> (824)
free base

>  <CAS> (824)
1857417-13-0

>  <URL> (824)
http://www.selleckchem.com/products/mi-503.html

$$$$

csChFnd80/01112413112D

 41 46  0  0  0  0  0  0  0  0999 V2000
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 10  1  1  6  0  0  0
 21  2  1  6  0  0  0
  2 32  1  0  0  0  0
 28  3  1  6  0  0  0
 34  3  1  1  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 38  1  0  0  0  0
  6 32  2  0  0  0  0
  7 33  2  0  0  0  0
 37  8  1  6  0  0  0
  8 41  1  0  0  0  0
 39  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 24  1  6  0  0  0
 13 14  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
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 14 26  1  6  0  0  0
 15 22  1  0  0  0  0
 15 25  1  1  0  0  0
 16 21  1  0  0  0  0
 16 29  1  6  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 33  1  0  0  0  0
 32 36  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  6  0  0  0
M  END
>  <Mol_ID> (825)
8674

>  <Formula> (825)
C32H48O9

>  <MolWeight> (825)
576.71812

>  <Cat> (825)
S6918

>  <Name> (825)
Oleandrin (PBI-05204)

>  <Synonyms> (825)
Foliandrin, Neriolin, Neriostene, Folinerin, Corrigen, Neriol

>  <Target> (825)
ATPase

>  <Form> (825)
free base

>  <CAS> (825)
465-16-7

>  <URL> (825)
http://www.selleckchem.com/products/oleandrin-pbi-05204.html

$$$$

csChFnd80/01112413112D

 39 39  0  0  0  0  0  0  0  0999 V2000
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   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1866    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7616    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    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
   20.6114    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    1.4000    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
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    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 11  2  0  0  0  0
  3 23  1  0  0  0  0
  3 38  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  2  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  1  0  0  0
  9 11  1  0  0  0  0
  9 13  1  1  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 14 16  1  1  0  0  0
 14 17  1  0  0  0  0
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 21 28  1  0  0  0  0
 21 32  1  6  0  0  0
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 22 33  1  1  0  0  0
 22 35  1  0  0  0  0
 23 31  1  1  0  0  0
 24 27  1  0  0  0  0
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M  END
>  <Mol_ID> (826)
8676

>  <Formula> (826)
C33H48O6

>  <MolWeight> (826)
540.73062

>  <Cat> (826)
S7580

>  <Name> (826)
Leptomycin B

>  <Synonyms> (826)
LMB, CI 940, Elactocin,  Mantuamycin, NSC 364372

>  <Target> (826)
CRM1

>  <Form> (826)
free base

>  <CAS> (826)
87081-35-4

>  <URL> (826)
http://www.selleckchem.com/products/leptomycinb.html

$$$$

csChFnd80/01112413112D

 40 45  0  0  0  0  0  0  0  0999 V2000
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    1.2124    1.4000    0.0000 C   0  0  1  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
    2.4249    3.5000    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
    1.2124    5.6000    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
    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  0  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 C   0  0  1  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
    2.4249    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> (827)
8677

>  <Formula> (827)
C28H38O6

>  <MolWeight> (827)
470.59772

>  <Cat> (827)
S8587

>  <Name> (827)
Withaferin A

>  <Synonyms> (827)
WA, WFA

>  <Target> (827)
NF-¦ÊB

>  <Form> (827)
free base

>  <CAS> (827)
5119-48-2

>  <URL> (827)
http://www.selleckchem.com/products/withaferin-a.html

$$$$

csChFnd80/01112413112D

 35 40  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 20 35  1  6  0  0  0
M  END
>  <Mol_ID> (828)
8687

>  <Formula> (828)
C27H43NO2

>  <MolWeight> (828)
413.63582

>  <Cat> (828)
S3309

>  <Name> (828)
Solasodine

>  <Synonyms> (828)
Purapuridine, Solancarpidine, Solasodin, Salasodine, Salasdine

>  <Target> (828)
Akt,MicroRNA,MMP,PI3K

>  <Form> (828)
free base

>  <CAS> (828)
126-17-0

>  <URL> (828)
http://www.selleckchem.com/products/solasodine.html

$$$$

csChFnd80/01112413112D

 27 29  0  0  0  0  0  0  0  0999 V2000
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    7.1917    7.0000    0.0000 C   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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 25  7  1  1  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 18  2  0  0  0  0
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 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (829)
8697

>  <Formula> (829)
C20H23FN4O2

>  <MolWeight> (829)
370.4206232

>  <Cat> (829)
S8832

>  <Name> (829)
Branebrutinib (BMS-986195)

>  <Synonyms> (829)
N/A

>  <Target> (829)
BTK

>  <Form> (829)
free base

>  <CAS> (829)
1912445-55-6

>  <URL> (829)
http://www.selleckchem.com/products/branebrutinib.html

$$$$

csChFnd80/01112413112D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 28  7  1  6  0  0  0
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 30 34  1  0  0  0  0
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 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (830)
8698

>  <Formula> (830)
C26H32N8O3

>  <MolWeight> (830)
504.58408

>  <Cat> (830)
S8833

>  <Name> (830)
TAS0728

>  <Synonyms> (830)
TPC 107

>  <Target> (830)
HER2

>  <Form> (830)
free base

>  <CAS> (830)
2088323-16-2

>  <URL> (830)
http://www.selleckchem.com/products/tas0728.html

$$$$

csChFnd80/01112413112D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (831)
8751

>  <Formula> (831)
C19H12FN3O6S2

>  <MolWeight> (831)
461.4434832

>  <Cat> (831)
S0308

>  <Name> (831)
AMZ30

>  <Synonyms> (831)
ML136, CS-2122

>  <Target> (831)
PP2A

>  <Form> (831)
Free base

>  <CAS> (831)
1313613-09-0

>  <URL> (831)
http://www.selleckchem.com/products/amz30.html

$$$$

csChFnd80/01112413112D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (832)
8752

>  <Formula> (832)
C25H25NO5

>  <MolWeight> (832)
419.4697

>  <Cat> (832)
S0309

>  <Name> (832)
COH000

>  <Synonyms> (832)
N/A

>  <Target> (832)
E1 Activating

>  <Form> (832)
Free base

>  <CAS> (832)
1534358-79-6

>  <URL> (832)
http://www.selleckchem.com/products/coh000.html

$$$$

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>  <Mol_ID> (833)
8800

>  <Formula> (833)
C25H14F7N5

>  <MolWeight> (833)
517.4009824

>  <Cat> (833)
S3395

>  <Name> (833)
Tegobuvir

>  <Synonyms> (833)
TGV, GS 333126, GS-9190

>  <Target> (833)
HCV Protease

>  <Form> (833)
Free base

>  <CAS> (833)
1000787-75-6

>  <URL> (833)
http://www.selleckchem.com/products/tegobuvir.html

$$$$

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M  END
>  <Mol_ID> (834)
8825

>  <Formula> (834)
C20H23F3N4O3S

>  <MolWeight> (834)
456.4818296

>  <Cat> (834)
S6549

>  <Name> (834)
PBTZ169

>  <Synonyms> (834)
macozinone

>  <Target> (834)
Antibiotics,Bacterial

>  <Form> (834)
Free base

>  <CAS> (834)
1377239-83-2

>  <URL> (834)
http://www.selleckchem.com/products/pbtz169.html

$$$$

csChFnd80/01112413112D

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8863

>  <Formula> (835)
C21H17ClF2N4O2

>  <MolWeight> (835)
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>  <Cat> (835)
S8707

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ARS-1620

>  <Synonyms> (835)
N/A

>  <Target> (835)
Ras

>  <Form> (835)
Free base

>  <CAS> (835)
1698055-85-4

>  <URL> (835)
http://www.selleckchem.com/products/ars-1620.html

$$$$

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M  END
>  <Mol_ID> (836)
8875

>  <Formula> (836)
C30H30F2N6O3

>  <MolWeight> (836)
560.5944064

>  <Cat> (836)
S8830

>  <Name> (836)
Sotorasib (AMG510)

>  <Synonyms> (836)
N/A

>  <Target> (836)
Ras

>  <Form> (836)
Free base

>  <CAS> (836)
2296729-00-3

>  <URL> (836)
http://www.selleckchem.com/products/amg510.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (837)
8881

>  <Formula> (837)
C28H33N7O3

>  <MolWeight> (837)
515.60672

>  <Cat> (837)
S8863

>  <Name> (837)
YKL-5-124

>  <Synonyms> (837)
N/A

>  <Target> (837)
CDK

>  <Form> (837)
Free base

>  <CAS> (837)
1957203-01-8

>  <URL> (837)
http://www.selleckchem.com/products/ykl5-124.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (838)
8884

>  <Formula> (838)
C32H35ClFN7O2

>  <MolWeight> (838)
604.1174032

>  <Cat> (838)
S8884

>  <Name> (838)
Adagrasib (MRTX849)

>  <Synonyms> (838)
N/A

>  <Target> (838)
Ras

>  <Form> (838)
Free base

>  <CAS> (838)
2326521-71-3

>  <URL> (838)
http://www.selleckchem.com/products/mrtx849.html

$$$$

csChFnd80/01112413112D

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M  END
>  <Mol_ID> (839)
8896

>  <Formula> (839)
C30H30F2N6O3

>  <MolWeight> (839)
560.5944064

>  <Cat> (839)
S8955

>  <Name> (839)
Sotorasib (AMG510) racemate

>  <Synonyms> (839)
N/A

>  <Target> (839)
Ras

>  <Form> (839)
Free base

>  <CAS> (839)
2252403-56-6

>  <URL> (839)
http://www.selleckchem.com/products/amg-510-racemate.html

$$$$

csChFnd80/01112413112D

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  3 13  1  1  0  0  0
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M  END
>  <Mol_ID> (840)
8898

>  <Formula> (840)
C31H28N6O2

>  <MolWeight> (840)
516.59302

>  <Cat> (840)
S8959

>  <Name> (840)
BI-2852

>  <Synonyms> (840)
N/A

>  <Target> (840)
Ras

>  <Form> (840)
Free base

>  <CAS> (840)
2375482-51-0

>  <URL> (840)
http://www.selleckchem.com/products/bi-2852.html

$$$$

csChFnd80/01112413112D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  8 21  1  0  0  0  0
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 24  9  1  6  0  0  0
 22 10  1  6  0  0  0
 10 30  1  0  0  0  0
 11 33  1  0  0  0  0
 11 35  1  0  0  0  0
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 13 14  1  1  0  0  0
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 13 16  1  0  0  0  0
 15 14  1  1  0  0  0
 14 18  1  0  0  0  0
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 15 17  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
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M  END
>  <Mol_ID> (841)
8924

>  <Formula> (841)
C23H32F3N5O4

>  <MolWeight> (841)
499.5264896

>  <Cat> (841)
S9866

>  <Name> (841)
Nirmatrelvir (PF-07321332)

>  <Synonyms> (841)
N/A

>  <Target> (841)
COVID-19,SARS-CoV

>  <Form> (841)
Free base

>  <CAS> (841)
2628280-40-8

>  <URL> (841)
http://www.selleckchem.com/products/pf-07321332.html

$$$$

csChFnd80/01112413112D

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 49 46  1  0  0  0  0
 25 17  1  6  0  0  0
M  END
>  <Mol_ID> (842)
8930

>  <Formula> (842)
C36H40FN9O3

>  <MolWeight> (842)
665.7597032

>  <Cat> (842)
S9944

>  <Name> (842)
PRN1008

>  <Synonyms> (842)
Rilzabrutinib

>  <Target> (842)
BTK

>  <Form> (842)
Free base

>  <CAS> (842)
1575596-29-0

>  <URL> (842)
http://www.selleckchem.com/products/prn-008.html

$$$$

csChFnd80/01112413112D

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   16.9739    6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3988    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4557    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4557    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2786    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    6.2999    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
    6.0621    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    3.6372    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
    3.6372    4.1999    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    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8 35  1  0  0  0  0
  9 10  2  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
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  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
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  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
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (843)
9033

>  <Formula> (843)
C26H26N6O3

>  <MolWeight> (843)
470.52304

>  <Cat> (843)
E2843

>  <Name> (843)
Poseltinib

>  <Synonyms> (843)
HM71224, LY3337641

>  <Target> (843)
BTK

>  <Form> (843)
Free base

>  <CAS> (843)
1353552-97-2

>  <URL> (843)
http://www.selleckchem.com/products/poseltinib.html

$$$$
