ABT-888(Veliparib).cdx
csChFnd80/05111810312D

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ABT-888 (Veliparib)

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S1004

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N/A

>  <Target> (1)
PARP

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Free Base

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http://www.selleckchem.com/products/ABT-888.html

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912444-00-9

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0.986

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2

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3

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$$$$
untitled.cdx
csChFnd80/05111810312D

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2

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C22H18N4OS

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386.46952

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Axitinib

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S1005

>  <Synonyms> (2)
AG 013736

>  <Target> (2)
VEGFR, PDGFR, c-Kit

>  <Form> (2)
Free Base

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

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319460-85-0

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4.492

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3

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2

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5

$$$$
untitled.cdx
csChFnd80/05111810312D

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3

>  <Formula> (3)
C27H32ClN5O5

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>  <Item Name> (3)
Saracatinib (AZD0530)

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S1006

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N/A

>  <Target> (3)
Src, Bcr-Abl

>  <Form> (3)
Free Base

>  <URL> (3)
http://www.selleckchem.com/products/AZD0530.html

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379231-04-6

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3.814

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7

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1

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8

$$$$
azd6244.cdx
csChFnd80/05111810312D

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4

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C17H15BrClFN4O3

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>  <Item Name> (4)
AZD6244 (Selumetinib)

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>  <Synonyms> (4)
ARRY-142886

>  <Target> (4)
MEK

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Free Base

>  <URL> (4)
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>  <CAS Number> (4)
606143-52-6

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3

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$$$$
untitled.cdx
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   18.6706   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4165    0.0000    0.0000 O   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
    9.5991    2.7927    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
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 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C31H33N5O4

>  <MolWeight> (5)
539.62482

>  <Item Name> (5)
Nintedanib (BIBF 1120)

>  <Catalog Number> (5)
S1010

>  <Synonyms> (5)
N/A

>  <Target> (5)
VEGFR, PDGFR, FGFR

>  <Form> (5)
Free Base

>  <URL> (5)
http://www.selleckchem.com/products/BIBF1120.html

>  <CAS Number> (5)
656247-17-5

>  <ALogP> (5)
2.965

>  <HBA_Count> (5)
4

>  <HBD_Count> (5)
2

>  <Num_RotatableBonds> (5)
8

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/05111810312D

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    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C26H29Cl2N5O3

>  <MolWeight> (6)
530.44616

>  <Item Name> (6)
Bosutinib (SKI-606)

>  <Catalog Number> (6)
S1014

>  <Synonyms> (6)
N/A

>  <Target> (6)
Src

>  <Form> (6)
Free Base

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

>  <CAS Number> (6)
380843-75-4

>  <ALogP> (6)
4.883

>  <HBA_Count> (6)
4

>  <HBD_Count> (6)
1

>  <Num_RotatableBonds> (6)
9

$$$$
untitled.cdx
csChFnd80/05111810312D

 33 37  0  0  0  0  0  0  0  0999 V2000
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    8.2695    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6944    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C25H27FN4O3

>  <MolWeight> (7)
450.5052832

>  <Item Name> (7)
Cediranib (AZD2171)

>  <Catalog Number> (7)
S1017

>  <Synonyms> (7)
Recentin

>  <Target> (7)
VEGFR, Flt

>  <Form> (7)
Free Base

>  <URL> (7)
http://www.selleckchem.com/products/Cediranib.html

>  <CAS Number> (7)
288383-20-0

>  <ALogP> (7)
4.761

>  <HBA_Count> (7)
5

>  <HBD_Count> (7)
1

>  <Num_RotatableBonds> (7)
8

$$$$
Dasatinib.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (8)
9

>  <Formula> (8)
C22H26ClN7O2S

>  <MolWeight> (8)
488.00554

>  <Item Name> (8)
Dasatinib (BMS-354825)

>  <Catalog Number> (8)
S1021

>  <Synonyms> (8)
Sprycel

>  <Target> (8)
Src, Bcr-Abl, c-Kit

>  <Form> (8)
Free Base

>  <URL> (8)
http://www.selleckchem.com/products/Dasatinib.html

>  <CAS Number> (8)
302962-49-8

>  <ALogP> (8)
3.439

>  <HBA_Count> (8)
4

>  <HBD_Count> (8)
3

>  <Num_RotatableBonds> (8)
7

$$$$
untitled.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (9)
10

>  <Formula> (9)
C22H24ClFN4O3

>  <MolWeight> (9)
446.9023632

>  <Item Name> (9)
Gefitinib (ZD1839)

>  <Catalog Number> (9)
S1025

>  <Synonyms> (9)
ZD-1839

>  <Target> (9)
EGFR

>  <Form> (9)
Free Base

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

>  <CAS Number> (9)
184475-35-2

>  <ALogP> (9)
4.203

>  <HBA_Count> (9)
5

>  <HBD_Count> (9)
1

>  <Num_RotatableBonds> (9)
8

$$$$
untitled.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (10)
11

>  <Formula> (10)
C47H55ClF3N5O6S3

>  <MolWeight> (10)
974.6127096

>  <Item Name> (10)
ABT-263 (Navitoclax)

>  <Catalog Number> (10)
S1001

>  <Synonyms> (10)
N/A 

>  <Target> (10)
Bcl-2 

>  <Form> (10)
Free Base

>  <URL> (10)
http://www.selleckchem.com/products/ABT-263.html

>  <CAS Number> (10)
923564-51-6

>  <ALogP> (10)
10.495

>  <HBA_Count> (10)
6

>  <HBD_Count> (10)
2

>  <Num_RotatableBonds> (10)
17

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (11)
13

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C21H18FN5O

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Linifanib (ABT-869)

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S1003

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AL-39324

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PDGFR, VEGFR

>  <Form> (11)
Free Base

>  <URL> (11)
http://www.selleckchem.com/products/ABT-869.html

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796967-16-3

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4.169

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2

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4

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$$$$
Lapatinib Ditosylate.cdx
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>  <Mol_ID> (12)
14

>  <Formula> (12)
C43H42ClFN4O10S3

>  <MolWeight> (12)
925.4607832

>  <Item Name> (12)
Lapatinib (GW-572016) Ditosylate

>  <Catalog Number> (12)
S1028

>  <Synonyms> (12)
GW-57201

>  <Target> (12)
EGFR, HER2

>  <Form> (12)
Ditosylat

>  <URL> (12)
http://www.selleckchem.com/products/Lapatinib-Ditosylate.html

>  <CAS Number> (12)
388082-77-7

>  <ALogP> (12)
9.339

>  <HBA_Count> (12)
6

>  <HBD_Count> (12)
2

>  <Num_RotatableBonds> (12)
13

$$$$
untitled.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (13)
15

>  <Formula> (13)
C13H13N3O3

>  <MolWeight> (13)
259.26062

>  <Item Name> (13)
Lenalidomide (CC-5013)

>  <Catalog Number> (13)
S1029

>  <Synonyms> (13)
CC-5013

>  <Target> (13)
TNF-alpha

>  <Form> (13)
Free Base

>  <URL> (13)
http://www.selleckchem.com/products/Lenalidomide.html

>  <CAS Number> (13)
191732-72-6

>  <ALogP> (13)
-0.515

>  <HBA_Count> (13)
3

>  <HBD_Count> (13)
2

>  <Num_RotatableBonds> (13)
1

$$$$
untitled.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (14)
17

>  <Formula> (14)
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>  <Item Name> (14)
Nilotinib (AMN-107)

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Tasigna

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Bcr-Abl

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Free Base

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

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641571-10-0

>  <ALogP> (14)
5.084

>  <HBA_Count> (14)
5

>  <HBD_Count> (14)
2

>  <Num_RotatableBonds> (14)
7

$$$$
untitled.cdx
csChFnd80/05111810312D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4701    3.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    4.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8653    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7533    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 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
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  2  0  0  0  0
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 29 26  2  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (15)
18

>  <Formula> (15)
C21H24ClN7O2S

>  <MolWeight> (15)
473.97896

>  <Item Name> (15)
Pazopanib HCl

>  <Catalog Number> (15)
S1035

>  <Synonyms> (15)
GW786034

>  <Target> (15)
VEGFR, PDGFR, c-Kit

>  <Form> (15)
Hydrochloride

>  <URL> (15)
http://www.selleckchem.com/products/Pazopanib-Hydrochloride.html

>  <CAS Number> (15)
635702-64-6

>  <ALogP> (15)
4.123

>  <HBA_Count> (15)
5

>  <HBD_Count> (15)
2

>  <Num_RotatableBonds> (15)
5

$$$$
Dimesna.cdx
csChFnd80/05111810312D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9161    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    1.4024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9161    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    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
    2.4249    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    1.7512    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4904    1.7512    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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  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
  9 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 14  2  0  0  0  0
M  END
>  <Mol_ID> (16)
20

>  <Formula> (16)
C4H8Na2O6S4

>  <MolWeight> (16)
326.34226

>  <Item Name> (16)
Dimesna

>  <Catalog Number> (16)
S1201

>  <Synonyms> (16)
BNP7787, Tavocept, BioNumerik

>  <Target> (16)
Others

>  <Form> (16)
Disodium salt

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

>  <CAS Number> (16)
16208-51-8

>  <ALogP> (16)
-4.295

>  <HBA_Count> (16)
0

>  <HBD_Count> (16)
0

>  <Num_RotatableBonds> (16)
7

$$$$
RAPAMYCIN.cdx
csChFnd80/05111810312D

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.0668   14.6292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3668   13.4168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0668   12.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   12.2043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1668   13.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   14.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   15.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   13.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   14.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   10.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644   10.9961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (17)
23

>  <Formula> (17)
C51H79NO13

>  <MolWeight> (17)
914.17186

>  <Item Name> (17)
Rapamycin (Sirolimus)

>  <Catalog Number> (17)
S1039

>  <Synonyms> (17)
N/A

>  <Target> (17)
mTOR

>  <Form> (17)
Free Base

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

>  <CAS Number> (17)
53123-88-9

>  <ALogP> (17)
6.295

>  <HBA_Count> (17)
10

>  <HBD_Count> (17)
2

>  <Num_RotatableBonds> (17)
6

$$$$

csChFnd80/05111810312D

 43 45  0  0  0  0  0  0  0  0999 V2000
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Sorafenib Tosylate

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S1040

>  <Synonyms> (18)
Bay 43-9006

>  <Target> (18)
VEGFR, PDGFR, Raf

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Tosylate

>  <URL> (18)
http://www.selleckchem.com/products/Sorafenib-Tosylate.html

>  <CAS Number> (18)
475207-59-1

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5.824

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4

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3

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7

$$$$
untitled.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (19)
26

>  <Formula> (19)
C22H24BrFN4O2

>  <MolWeight> (19)
475.3539632

>  <Item Name> (19)
Vandetanib (ZD6474)

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S1046

>  <Synonyms> (19)
ZD6474

>  <Target> (19)
VEGFR

>  <Form> (19)
Free Base

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

>  <CAS Number> (19)
443913-73-3

>  <ALogP> (19)
5.087

>  <HBA_Count> (19)
4

>  <HBD_Count> (19)
1

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6

$$$$
vorinostat.cdx
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>  <Mol_ID> (20)
27

>  <Formula> (20)
C14H20N2O3

>  <MolWeight> (20)
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Vorinostat (SAHA, MK0683)

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S1047

>  <Synonyms> (20)
Zolinza, MK-0683

>  <Target> (20)
HDAC

>  <Form> (20)
Free Base

>  <URL> (20)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

>  <CAS Number> (20)
149647-78-9

>  <ALogP> (20)
2.005

>  <HBA_Count> (20)
2

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2

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8

$$$$
untitled.cdx
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>  <Mol_ID> (21)
28

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VX-680 (MK-0457, Tozasertib)

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S1048

>  <Synonyms> (21)
N/A

>  <Target> (21)
Aurora Kinase

>  <Form> (21)
Free Base

>  <URL> (21)
http://www.selleckchem.com/products/VX-680(MK-0457).html

>  <CAS Number> (21)
639089-54-6

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4.445

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4

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3

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7

$$$$
untitled.cdx
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M  END
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C21H20N4O3

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>  <Item Name> (22)
Entinostat (MS-275, SNDX-275)

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S1053

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SNDX-275

>  <Target> (22)
HDAC

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/MS-275.html

>  <CAS Number> (22)
209783-80-2

>  <ALogP> (22)
2.071

>  <HBA_Count> (22)
4

>  <HBD_Count> (22)
3

>  <Num_RotatableBonds> (22)
7

$$$$
untitled.cdx
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>  <Mol_ID> (23)
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C32H29N5O2

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>  <Item Name> (23)
Enzastaurin (LY317615)

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S1055

>  <Synonyms> (23)
N/A

>  <Target> (23)
PKC

>  <Form> (23)
Free Base

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

>  <CAS Number> (23)
170364-57-5

>  <ALogP> (23)
4.32

>  <HBA_Count> (23)
3

>  <HBD_Count> (23)
1

>  <Num_RotatableBonds> (23)
5

$$$$
AZD2281.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (24)
34

>  <Formula> (24)
C24H23FN4O3

>  <MolWeight> (24)
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>  <Item Name> (24)
Olaparib (AZD2281, Ku-0059436)

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S1060

>  <Synonyms> (24)
KU-0059436

>  <Target> (24)
PARP

>  <Form> (24)
Free Base

>  <URL> (24)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

>  <CAS Number> (24)
763113-22-0

>  <ALogP> (24)
2.127

>  <HBA_Count> (24)
4

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1

>  <Num_RotatableBonds> (24)
4

$$$$
untitled.cdx
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M  END
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36

>  <Formula> (25)
C28H30N6OS

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498.6424

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Masitinib (AB1010)

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S1064

>  <Synonyms> (25)
N/A

>  <Target> (25)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (25)
Free Base

>  <URL> (25)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

>  <CAS Number> (25)
790299-79-5

>  <ALogP> (25)
4.475

>  <HBA_Count> (25)
3

>  <HBD_Count> (25)
2

>  <Num_RotatableBonds> (25)
7

$$$$
untitled.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (26)
37

>  <Formula> (26)
C23H27N7O3S2

>  <MolWeight> (26)
513.63558

>  <Item Name> (26)
GDC-0941

>  <Catalog Number> (26)
S1065

>  <Synonyms> (26)
N/A

>  <Target> (26)
PI3K

>  <Form> (26)
Free Base

>  <URL> (26)
http://www.selleckchem.com/products/GDC-0941.html

>  <CAS Number> (26)
957054-30-7

>  <ALogP> (26)
2.153

>  <HBA_Count> (26)
6

>  <HBD_Count> (26)
1

>  <Num_RotatableBonds> (26)
5

$$$$
untitled.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (27)
45

>  <Formula> (27)
C19H14Cl2N2O3S

>  <MolWeight> (27)
421.29706

>  <Item Name> (27)
Vismodegib (GDC-0449)

>  <Catalog Number> (27)
S1082

>  <Synonyms> (27)
N/A

>  <Target> (27)
Hedgehog, P-gp

>  <Form> (27)
Free Base

>  <URL> (27)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (27)
879085-55-9

>  <ALogP> (27)
4.265

>  <HBA_Count> (27)
4

>  <HBD_Count> (27)
1

>  <Num_RotatableBonds> (27)
4

$$$$
untitled.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (28)
47

>  <Formula> (28)
C15H14N2O4S

>  <MolWeight> (28)
318.34766

>  <Item Name> (28)
Belinostat (PXD101)

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S1085

>  <Synonyms> (28)
N/A

>  <Target> (28)
HDAC

>  <Form> (28)
Free Base

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

>  <CAS Number> (28)
414864-00-9

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1.8

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3

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2

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5

$$$$
BSI-201.cdx
csChFnd80/05111810312D

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48

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C7H5IN2O3

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292.03067

>  <Item Name> (29)
Iniparib (BSI-201)

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S1087

>  <Synonyms> (29)
SAR240550

>  <Target> (29)
PARP

>  <Form> (29)
Free Base

>  <URL> (29)
http://www.selleckchem.com/products/BSI-201.html

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160003-66-7

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1.304

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1

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1

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2

$$$$
untitled.cdx
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M  END
>  <Mol_ID> (30)
49

>  <Formula> (30)
C21H23N3O5

>  <MolWeight> (30)
397.42442

>  <Item Name> (30)
PCI-24781 (Abexinostat)

>  <Catalog Number> (30)
S1090

>  <Synonyms> (30)
CRA-02478

>  <Target> (30)
HDAC

>  <Form> (30)
Free Base

>  <URL> (30)
http://www.selleckchem.com/products/PCI-24781.html

>  <CAS Number> (30)
783355-60-2

>  <ALogP> (30)
2.353

>  <HBA_Count> (30)
4

>  <HBD_Count> (30)
2

>  <Num_RotatableBonds> (30)
8

$$$$

csChFnd80/05111810312D

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M  END
>  <Mol_ID> (31)
54

>  <Formula> (31)
C19H21FN3O5P

>  <MolWeight> (31)
421.3593042

>  <Item Name> (31)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Catalog Number> (31)
S1098

>  <Synonyms> (31)
AG-014447

>  <Target> (31)
PARP

>  <Form> (31)
Phosphate

>  <URL> (31)
http://www.selleckchem.com/products/AG-014699.html

>  <CAS Number> (31)
459868-92-9

>  <ALogP> (31)
2.49

>  <HBA_Count> (31)
1

>  <HBD_Count> (31)
3

>  <Num_RotatableBonds> (31)
3

$$$$
untitled.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (32)
56

>  <Formula> (32)
C20H17Cl3N4

>  <MolWeight> (32)
419.73478

>  <Item Name> (32)
Vatalanib (PTK787) 2HCl

>  <Catalog Number> (32)
S1101

>  <Synonyms> (32)
ZK222584

>  <Target> (32)
VEGFR, c-Kit, Flt

>  <Form> (32)
Dihydrochloride

>  <URL> (32)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

>  <CAS Number> (32)
212141-51-0

>  <ALogP> (32)
5.469

>  <HBA_Count> (32)
3

>  <HBD_Count> (32)
1

>  <Num_RotatableBonds> (32)
4

$$$$
1.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (33)
66

>  <Formula> (33)
C34H34F2N4O6

>  <MolWeight> (33)
632.6537664

>  <Item Name> (33)
Foretinib (GSK1363089, XL880)

>  <Catalog Number> (33)
S1111

>  <Synonyms> (33)
N/A

>  <Target> (33)
c-Met, VEGFR

>  <Form> (33)
Free Base

>  <URL> (33)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

>  <CAS Number> (33)
849217-64-7

>  <ALogP> (33)
4.437

>  <HBA_Count> (33)
7

>  <HBD_Count> (33)
2

>  <Num_RotatableBonds> (33)
12

$$$$
Everolimus.cdx
csChFnd80/05111810312D

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C53H83NO14

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Everolimus (RAD001)

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S1120

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Certican, Zortress, Afinitor

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mTOR

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Free Base

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http://www.selleckchem.com/products/Everolimus(RAD001).html

>  <CAS Number> (34)
159351-69-6

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6.164

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11

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2

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726169-73-9.cdx
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>  <Mol_ID> (35)
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HDAC

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Free Base

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http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

>  <CAS Number> (35)
726169-73-9

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2.798

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4

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3

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6

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>  <Mol_ID> (36)
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Alisertib

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Aurora Kinase

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1028486-01-2

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$$$$
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Others

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59937-28-9

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untitled.cdx
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HSP

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Free Base

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75747-14-7

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CFTR

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untitled.cdx
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http://www.selleckchem.com/products/AZD1152-HQPA.html

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722544-51-6

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3.493

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4

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13

$$$$
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S1150

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N/A

>  <Target> (41)
Microtubule Associated

>  <Form> (41)
Free Base

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http://www.selleckchem.com/products/Paclitaxel(Taxol).html

>  <CAS Number> (41)
33069-62-4

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$$$$
untitled.cdx
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Roscovitine (Seliciclib, CYC202)

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N/A

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CDK

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Free Base

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186692-46-6

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$$$$
Capecitabine.cdx
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M  END
>  <Mol_ID> (44)
101

>  <Formula> (44)
C21H15ClF4N4O3

>  <MolWeight> (44)
482.8154128

>  <Item Name> (44)
Regorafenib (BAY 73-4506)

>  <Catalog Number> (44)
S1178

>  <Synonyms> (44)
BAY 73-4506

>  <Target> (44)
c-Kit, Raf, VEGFR

>  <Form> (44)
Free Base

>  <URL> (44)
http://www.selleckchem.com/products/BAY-73-4506.html

>  <CAS Number> (44)
755037-03-7

>  <ALogP> (44)
4.381

>  <HBA_Count> (44)
4

>  <HBD_Count> (44)
3

>  <Num_RotatableBonds> (44)
6

$$$$
Ritonavir.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (45)
106

>  <Formula> (45)
C37H48N6O5S2

>  <MolWeight> (45)
720.94422

>  <Item Name> (45)
Ritonavir

>  <Catalog Number> (45)
S1185

>  <Synonyms> (45)
Norvir, Norvir Softgel

>  <Target> (45)
HIV Protease

>  <Form> (45)
Free Base

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

>  <CAS Number> (45)
155213-67-5

>  <ALogP> (45)
4.978

>  <HBA_Count> (45)
6

>  <HBD_Count> (45)
4

>  <Num_RotatableBonds> (45)
18

$$$$
Anastrozole.cdx
csChFnd80/05111810312D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (46)
109

>  <Formula> (46)
C17H19N5

>  <MolWeight> (46)
293.36626

>  <Item Name> (46)
Anastrozole

>  <Catalog Number> (46)
S1188

>  <Synonyms> (46)
Arimidex

>  <Target> (46)
Aromatase

>  <Form> (46)
Free Base

>  <URL> (46)
http://www.selleckchem.com/products/Anastrozole.html

>  <CAS Number> (46)
120511-73-1

>  <ALogP> (46)
2.965

>  <HBA_Count> (46)
2

>  <HBD_Count> (46)
0

>  <Num_RotatableBonds> (46)
4

$$$$
Aprepitant.cdx
csChFnd80/05111810312D

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M  END
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110

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C23H21F7N4O3

>  <MolWeight> (47)
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>  <Item Name> (47)
Aprepitant (MK-0869)

>  <Catalog Number> (47)
S1189

>  <Synonyms> (47)
MK-0869, MK-869, L-754030, Emend

>  <Target> (47)
Substance P

>  <Form> (47)
Free Base

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

>  <CAS Number> (47)
170729-80-3

>  <ALogP> (47)
4.635

>  <HBA_Count> (47)
4

>  <HBD_Count> (47)
2

>  <Num_RotatableBonds> (47)
8

$$$$
bicalutamide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (48)
111

>  <Formula> (48)
C18H14F4N2O4S

>  <MolWeight> (48)
430.3733728

>  <Item Name> (48)
Bicalutamide (Casodex)

>  <Catalog Number> (48)
S1190

>  <Synonyms> (48)
N/A

>  <Target> (48)
Androgen Receptor, P450

>  <Form> (48)
Free Base

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

>  <CAS Number> (48)
90357-06-5

>  <ALogP> (48)
2.926

>  <HBA_Count> (48)
3

>  <HBD_Count> (48)
1

>  <Num_RotatableBonds> (48)
6

$$$$
Fulvestrant.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (49)
112

>  <Formula> (49)
C32H47F5O3S

>  <MolWeight> (49)
606.770796

>  <Item Name> (49)
Fulvestrant (Faslodex)

>  <Catalog Number> (49)
S1191

>  <Synonyms> (49)
N/A

>  <Target> (49)
Estrogen/progestogen Receptor

>  <Form> (49)
Free Base

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

>  <CAS Number> (49)
129453-61-8

>  <ALogP> (49)
8.437

>  <HBA_Count> (49)
1

>  <HBD_Count> (49)
2

>  <Num_RotatableBonds> (49)
15

$$$$
Raltitrexed.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (50)
113

>  <Formula> (50)
C21H22N4O6S

>  <MolWeight> (50)
458.48758

>  <Item Name> (50)
Raltitrexed (Tomudex)

>  <Catalog Number> (50)
S1192

>  <Synonyms> (50)
N/A

>  <Target> (50)
DNA/RNA Synthesis

>  <Form> (50)
Free Base

>  <URL> (50)
http://www.selleckchem.com/products/Raltitrexed.html

>  <CAS Number> (50)
112887-68-0

>  <ALogP> (50)
1.528

>  <HBA_Count> (50)
5

>  <HBD_Count> (50)
2

>  <Num_RotatableBonds> (50)
9

$$$$
S119401 CUDC-101.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (51)
114

>  <Formula> (51)
C24H26N4O4

>  <MolWeight> (51)
434.48764

>  <Item Name> (51)
CUDC-101

>  <Catalog Number> (51)
S1194

>  <Synonyms> (51)
N/A

>  <Target> (51)
HDAC, EGFR, HER2

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/CUDC-101.html

>  <CAS Number> (51)
1012054-59-9

>  <ALogP> (51)
5.376

>  <HBA_Count> (51)
5

>  <HBD_Count> (51)
2

>  <Num_RotatableBonds> (51)
11

$$$$
Exemestane.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (52)
115

>  <Formula> (52)
C20H24O2

>  <MolWeight> (52)
296.40336

>  <Item Name> (52)
Exemestane

>  <Catalog Number> (52)
S1196

>  <Synonyms> (52)
Aromasin

>  <Target> (52)
Aromatase

>  <Form> (52)
Free Base

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

>  <CAS Number> (52)
107868-30-4

>  <ALogP> (52)
3.606

>  <HBA_Count> (52)
2

>  <HBD_Count> (52)
0

>  <Num_RotatableBonds> (52)
0

$$$$
Cladribine.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (53)
116

>  <Formula> (53)
C10H12ClN5O3

>  <MolWeight> (53)
285.68698

>  <Item Name> (53)
Cladribine

>  <Catalog Number> (53)
S1199

>  <Synonyms> (53)
Leustatin

>  <Target> (53)
DNA/RNA Synthesis

>  <Form> (53)
Free Base

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

>  <CAS Number> (53)
4291-63-8

>  <ALogP> (53)
-0.259

>  <HBA_Count> (53)
4

>  <HBD_Count> (53)
3

>  <Num_RotatableBonds> (53)
2

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (54)
117

>  <Formula> (54)
C8H12N4O4

>  <MolWeight> (54)
228.20528

>  <Item Name> (54)
Decitabine

>  <Catalog Number> (54)
S1200

>  <Synonyms> (54)
Dacogen

>  <Target> (54)
DNA/RNA Synthesis

>  <Form> (54)
Free Base

>  <URL> (54)
http://www.selleckchem.com/products/Decitabine.html

>  <CAS Number> (54)
2353-33-5

>  <ALogP> (54)
-1.093

>  <HBA_Count> (54)
4

>  <HBD_Count> (54)
3

>  <Num_RotatableBonds> (54)
2

$$$$
Dutasteride.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (55)
118

>  <Formula> (55)
C27H30F6N2O2

>  <MolWeight> (55)
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>  <Item Name> (55)
Dutasteride

>  <Catalog Number> (55)
S1202

>  <Synonyms> (55)
Avodart

>  <Target> (55)
5-alpha Reductase

>  <Form> (55)
Free Base

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

>  <CAS Number> (55)
164656-23-9

>  <ALogP> (55)
5.703

>  <HBA_Count> (55)
2

>  <HBD_Count> (55)
2

>  <Num_RotatableBonds> (55)
4

$$$$
AV-951.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (56)
120

>  <Formula> (56)
C22H19ClN4O5

>  <MolWeight> (56)
454.86306

>  <Item Name> (56)
Tivozanib (AV-951)

>  <Catalog Number> (56)
S1207

>  <Synonyms> (56)
N/A

>  <Target> (56)
VEGFR, c-Kit, PDGFR

>  <Form> (56)
Free Base

>  <URL> (56)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (56)
475108-18-0

>  <ALogP> (56)
4.039

>  <HBA_Count> (56)
7

>  <HBD_Count> (56)
2

>  <Num_RotatableBonds> (56)
6

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/05111810312D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (57)
121

>  <Formula> (57)
C27H30ClNO11

>  <MolWeight> (57)
579.9802

>  <Item Name> (57)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (57)
S1208

>  <Synonyms> (57)
N/A

>  <Target> (57)
Topoisomerase

>  <Form> (57)
Hydrochloride

>  <URL> (57)
http://www.selleckchem.com/products/Adriamycin.html

>  <CAS Number> (57)
25316-40-9

>  <ALogP> (57)
0.338

>  <HBA_Count> (57)
6

>  <HBD_Count> (57)
5

>  <Num_RotatableBonds> (57)
5

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/05111810312D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (58)
122

>  <Formula> (58)
C4H3FN2O2

>  <MolWeight> (58)
130.0772232

>  <Item Name> (58)
Adrucil (Fluorouracil)

>  <Catalog Number> (58)
S1209

>  <Synonyms> (58)
5-FU, Carac, Efudex, Fluoroplex

>  <Target> (58)
DNA/RNA Synthesis

>  <Form> (58)
Free Base

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

>  <CAS Number> (58)
51-21-8

>  <ALogP> (58)
-1.102

>  <HBA_Count> (58)
2

>  <HBD_Count> (58)
2

>  <Num_RotatableBonds> (58)
0

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (59)
123

>  <Formula> (59)
C20H22N8O5

>  <MolWeight> (59)
454.43928

>  <Item Name> (59)
Abitrexate (Methotrexate)

>  <Catalog Number> (59)
S1210

>  <Synonyms> (59)
Methotrexate, Rheumatrex, Trexall

>  <Target> (59)
DHFR

>  <Form> (59)
Free Base

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

>  <CAS Number> (59)
59-05-2

>  <ALogP> (59)
0.114

>  <HBA_Count> (59)
7

>  <HBD_Count> (59)
3

>  <Num_RotatableBonds> (59)
9

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/05111810312D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (60)
124

>  <Formula> (60)
C16H22Cl3N3O2

>  <MolWeight> (60)
394.72378

>  <Item Name> (60)
Bendamustine HCL

>  <Catalog Number> (60)
S1212

>  <Synonyms> (60)
Ribomustin, Treanda, SDX-105

>  <Target> (60)
DNA/RNA Synthesis

>  <Form> (60)
Hydrochloride

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

>  <CAS Number> (60)
3543-75-7

>  <ALogP> (60)
3.988

>  <HBA_Count> (60)
2

>  <HBD_Count> (60)
0

>  <Num_RotatableBonds> (60)
9

$$$$
Arranon (Nelarabine).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (61)
125

>  <Formula> (61)
C11H15N5O5

>  <MolWeight> (61)
297.2673

>  <Item Name> (61)
Nelarabine (Arranon)

>  <Catalog Number> (61)
S1213

>  <Synonyms> (61)
Arranon

>  <Target> (61)
DNA/RNA Synthesis

>  <Form> (61)
Free Base

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

>  <CAS Number> (61)
121032-29-9

>  <ALogP> (61)
-1.376

>  <HBA_Count> (61)
5

>  <HBD_Count> (61)
4

>  <Num_RotatableBonds> (61)
3

$$$$
Bleomycin sulfate.cdx
csChFnd80/05111810312D

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100102  2  0  0  0  0
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M  END
>  <Mol_ID> (62)
126

>  <Formula> (62)
C55H85N17O25S4

>  <MolWeight> (62)
1512.6223

>  <Item Name> (62)
Bleomycin sulfate

>  <Catalog Number> (62)
S1214

>  <Synonyms> (62)
Blenoxane

>  <Target> (62)
DNA/RNA Synthesis

>  <Form> (62)
Sulfate

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

>  <CAS Number> (62)
9041-93-4

>  <ALogP> (62)
-10.534

>  <HBA_Count> (62)
18

>  <HBD_Count> (62)
20

>  <Num_RotatableBonds> (62)
36

$$$$
Clofarabine.cdx
csChFnd80/05111810312D

 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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    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 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
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (63)
127

>  <Formula> (63)
C10H11ClFN5O3

>  <MolWeight> (63)
303.6774432

>  <Item Name> (63)
Clofarabine

>  <Catalog Number> (63)
S1218

>  <Synonyms> (63)
Clolar, Evoltra

>  <Target> (63)
DNA/RNA Synthesis

>  <Form> (63)
Free Base

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

>  <CAS Number> (63)
123318-82-1

>  <ALogP> (63)
-0.085

>  <HBA_Count> (63)
4

>  <HBD_Count> (63)
3

>  <Num_RotatableBonds> (63)
2

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/05111810312D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2469    1.0271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (64)
129

>  <Formula> (64)
C11H17ClN4O4

>  <MolWeight> (64)
304.73008

>  <Item Name> (64)
Dexrazoxane Hydrochloride

>  <Catalog Number> (64)
S1222

>  <Synonyms> (64)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (64)
Others

>  <Form> (64)
Hydrochloride

>  <URL> (64)
http://www.selleckchem.com/products/Dexrazoxane-Hydrochloride.html

>  <CAS Number> (64)
149003-01-0

>  <ALogP> (64)
-1.722

>  <HBA_Count> (64)
4

>  <HBD_Count> (64)
2

>  <Num_RotatableBonds> (64)
3

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/05111810312D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8293    7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    7.6409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5439    8.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2017    9.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    9.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    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
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  5  6  2  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 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 17  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 22 29  1  1  0  0  0
 24 30  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 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (65)
130

>  <Formula> (65)
C27H30ClNO11

>  <MolWeight> (65)
579.9802

>  <Item Name> (65)
Epirubicin Hydrochloride

>  <Catalog Number> (65)
S1223

>  <Synonyms> (65)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (65)
Topoisomerase

>  <Form> (65)
Hydrochloride

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

>  <CAS Number> (65)
56390-09-1

>  <ALogP> (65)
0.338

>  <HBA_Count> (65)
6

>  <HBD_Count> (65)
5

>  <Num_RotatableBonds> (65)
5

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/05111810312D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (66)
131

>  <Formula> (66)
C8H14N2O4Pt

>  <MolWeight> (66)
397.28576

>  <Item Name> (66)
Oxaliplatin (Eloxatin)

>  <Catalog Number> (66)
S1224

>  <Synonyms> (66)
Eloxatin

>  <Target> (66)
DNA/RNA Synthesis

>  <Form> (66)
Free Base

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

>  <CAS Number> (66)
61825-94-3

>  <ALogP> (66)
-3.423

>  <HBA_Count> (66)
0

>  <HBD_Count> (66)
2

>  <Num_RotatableBonds> (66)
1

$$$$
Etoposide.cdx
csChFnd80/05111810312D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (67)
132

>  <Formula> (67)
C29H32O13

>  <MolWeight> (67)
588.55658

>  <Item Name> (67)
Etoposide (VP-16)
Etoposide

>  <Catalog Number> (67)
S1225

>  <Synonyms> (67)
Vepesid

>  <Target> (67)
Topoisomerase

>  <Form> (67)
Free Base

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

>  <CAS Number> (67)
33419-42-0

>  <ALogP> (67)
0.935

>  <HBA_Count> (67)
10

>  <HBD_Count> (67)
3

>  <Num_RotatableBonds> (67)
5

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/05111810312D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (68)
134

>  <Formula> (68)
C28H28ClNO4S

>  <MolWeight> (68)
510.04422

>  <Item Name> (68)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (68)
S1227

>  <Synonyms> (68)
Raloxifene Hydrochloride, keoxifene

>  <Target> (68)
Estrogen/progestogen Receptor

>  <Form> (68)
Hydrochloride

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

>  <CAS Number> (68)
82640-04-8

>  <ALogP> (68)
6.843

>  <HBA_Count> (68)
2

>  <HBD_Count> (68)
2

>  <Num_RotatableBonds> (68)
7

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/05111810312D

 24 26  0  0  0  0  0  0  0  0999 V2000
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  6  0  0  0
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M  END
>  <Mol_ID> (69)
135

>  <Formula> (69)
C10H13FN5O7P

>  <MolWeight> (69)
365.2116842

>  <Item Name> (69)
Fludarabine Phosphate (Fludara)

>  <Catalog Number> (69)
S1229

>  <Synonyms> (69)
N/A

>  <Target> (69)
DNA/RNA Synthesis

>  <Form> (69)
Phosphate

>  <URL> (69)
http://www.selleckchem.com/products/Fludara.html

>  <CAS Number> (69)
75607-67-9

>  <ALogP> (69)
-1.384

>  <HBA_Count> (69)
5

>  <HBD_Count> (69)
3

>  <Num_RotatableBonds> (69)
4

$$$$
Topotecan.cdx
csChFnd80/05111810312D

 32 35  0  0  0  0  0  0  0  0999 V2000
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136

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C23H24ClN3O5

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457.90676

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Topotecan HCl

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S1231

>  <Synonyms> (70)
Hycamtin, NSC 609699

>  <Target> (70)
Topoisomerase

>  <Form> (70)
Hydrochloride

>  <URL> (70)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

>  <CAS Number> (70)
119413-54-6

>  <ALogP> (70)
1.959

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4

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1

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3

$$$$
Letrozole.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (71)
138

>  <Formula> (71)
C17H11N5

>  <MolWeight> (71)
285.30274

>  <Item Name> (71)
Letrozole

>  <Catalog Number> (71)
S1235

>  <Synonyms> (71)
Femara, Piroxicam

>  <Target> (71)
Aromatase

>  <Form> (71)
Free Base

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

>  <CAS Number> (71)
112809-51-5

>  <ALogP> (71)
2.749

>  <HBA_Count> (71)
2

>  <HBD_Count> (71)
0

>  <Num_RotatableBonds> (71)
3

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (72)
139

>  <Formula> (72)
C6H6N6O2

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194.15084

>  <Item Name> (72)
Temozolomide

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S1237

>  <Synonyms> (72)
Methazolastone, Temodar, Temodal

>  <Target> (72)
DNA/RNA Synthesis

>  <Form> (72)
Free Base

>  <URL> (72)
http://www.selleckchem.com/products/Methazolastone.html

>  <CAS Number> (72)
85622-93-1

>  <ALogP> (72)
0.052

>  <HBA_Count> (72)
5

>  <HBD_Count> (72)
1

>  <Num_RotatableBonds> (72)
1

$$$$
Agomelatine.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (73)
140

>  <Formula> (73)
C15H17NO2

>  <MolWeight> (73)
243.30098

>  <Item Name> (73)
Agomelatine

>  <Catalog Number> (73)
S1243

>  <Synonyms> (73)
Valdoxan, Melitor, Thymanax

>  <Target> (73)
5-HT Receptor

>  <Form> (73)
Free Base

>  <URL> (73)
http://www.selleckchem.com/products/Agomelatine.html

>  <CAS Number> (73)
138112-76-2

>  <ALogP> (73)
2.17

>  <HBA_Count> (73)
2

>  <HBD_Count> (73)
1

>  <Num_RotatableBonds> (73)
4

$$$$
MP-470.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (74)
141

>  <Formula> (74)
C23H21N5O3S

>  <MolWeight> (74)
447.50954

>  <Item Name> (74)
Amuvatinib (MP-470)

>  <Catalog Number> (74)
S1244

>  <Synonyms> (74)
N/A

>  <Target> (74)
c-Met, c-Kit, PDGFR, Flt, c-RET

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Free Base

>  <URL> (74)
http://www.selleckchem.com/products/MP-470.html

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850879-09-3

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4.867

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5

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1

>  <Num_RotatableBonds> (74)
5

$$$$
leflunomide.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (75)
142

>  <Formula> (75)
C12H9F3N2O2

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270.2072696

>  <Item Name> (75)
Leflunomide

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S1247

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Arava

>  <Target> (75)
Dehydrogenase

>  <Form> (75)
Free Base

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

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75706-12-6

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2.156

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3

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1

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3

$$$$
MDV3100.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (76)
144

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MDV3100 (Enzalutamide)

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S1250

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N/A

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Androgen Receptor, P450

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Free Base

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http://www.selleckchem.com/products/MDV3100.html

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915087-33-1

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4.954

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2

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1

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4

$$$$
Dienogest.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (77)
145

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C20H25NO2

>  <MolWeight> (77)
311.418

>  <Item Name> (77)
Dienogest

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S1251

>  <Synonyms> (77)
Natazia

>  <Target> (77)
Estrogen/progestogen Receptor

>  <Form> (77)
Free Base

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

>  <CAS Number> (77)
65928-58-7

>  <ALogP> (77)
3.046

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1

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0

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1

$$$$
nepafenac.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (78)
146

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C15H14N2O2

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Nepafenac

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S1255

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Nevanac

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COX

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Free Base

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

>  <CAS Number> (78)
78281-72-8

>  <ALogP> (78)
1.524

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2

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2

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4

$$$$
Posaconazole.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (79)
147

>  <Formula> (79)
C37H42F2N8O4

>  <MolWeight> (79)
700.7773864

>  <Item Name> (79)
Posaconazole

>  <Catalog Number> (79)
S1257

>  <Synonyms> (79)
Noxafil

>  <Target> (79)
P450 (e.g. CYP17)

>  <Form> (79)
Free Base

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

>  <CAS Number> (79)
171228-49-2

>  <ALogP> (79)
5.096

>  <HBA_Count> (79)
6

>  <HBD_Count> (79)
1

>  <Num_RotatableBonds> (79)
12

$$$$
Ramelteon.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (80)
148

>  <Formula> (80)
C16H21NO2

>  <MolWeight> (80)
259.34344

>  <Item Name> (80)
Ramelteon (TAK-375)

>  <Catalog Number> (80)
S1259

>  <Synonyms> (80)
Rozerem, TAK-375

>  <Target> (80)
MT Receptor

>  <Form> (80)
Free Base

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

>  <CAS Number> (80)
196597-26-9

>  <ALogP> (80)
2.826

>  <HBA_Count> (80)
2

>  <HBD_Count> (80)
1

>  <Num_RotatableBonds> (80)
4

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/05111810312D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (81)
150

>  <Formula> (81)
C22H23ClF3N

>  <MolWeight> (81)
393.8729296

>  <Item Name> (81)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Catalog Number> (81)
S1260

>  <Synonyms> (81)
Mimpara, Sensipar

>  <Target> (81)
CaSR

>  <Form> (81)
Hydrochloride

>  <URL> (81)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

>  <CAS Number> (81)
364782-34-3

>  <ALogP> (81)
6.338

>  <HBA_Count> (81)
0

>  <HBD_Count> (81)
1

>  <Num_RotatableBonds> (81)
7

$$$$
Celecoxib.cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (82)
151

>  <Formula> (82)
C17H14F3N3O2S

>  <MolWeight> (82)
381.3721696

>  <Item Name> (82)
Celecoxib

>  <Catalog Number> (82)
S1261

>  <Synonyms> (82)
Celebrex, Celebra

>  <Target> (82)
COX

>  <Form> (82)
Free Base

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

>  <CAS Number> (82)
169590-42-5

>  <ALogP> (82)
4.428

>  <HBA_Count> (82)
3

>  <HBD_Count> (82)
1

>  <Num_RotatableBonds> (82)
4

$$$$
BMS-708163.cdx
csChFnd80/05111810312D

 34 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (83)
152

>  <Formula> (83)
C20H17ClF4N4O4S

>  <MolWeight> (83)
520.8849928

>  <Item Name> (83)
BMS-708163 (Avagacestat)

>  <Catalog Number> (83)
S1262

>  <Synonyms> (83)
N/A

>  <Target> (83)
Gamma-secretase

>  <Form> (83)
Free Base

>  <URL> (83)
http://www.selleckchem.com/products/BMS-708163.html

>  <CAS Number> (83)
1146699-66-2

>  <ALogP> (83)
3.364

>  <HBA_Count> (83)
6

>  <HBD_Count> (83)
1

>  <Num_RotatableBonds> (83)
10

$$$$
PLX-4032.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (84)
155

>  <Formula> (84)
C23H18ClF2N3O3S

>  <MolWeight> (84)
489.9221264

>  <Item Name> (84)
Vemurafenib (PLX4032, RG7204)

>  <Catalog Number> (84)
S1267

>  <Synonyms> (84)
RG7204

>  <Target> (84)
Raf

>  <Form> (84)
Free Base

>  <URL> (84)
http://www.selleckchem.com/products/PLX-4032.html

>  <CAS Number> (84)
918504-65-1

>  <ALogP> (84)
4.953

>  <HBA_Count> (84)
4

>  <HBD_Count> (84)
2

>  <Num_RotatableBonds> (84)
7

$$$$
Adapalene.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (85)
156

>  <Formula> (85)
C28H28O3

>  <MolWeight> (85)
412.52012

>  <Item Name> (85)
Adapalene

>  <Catalog Number> (85)
S1276

>  <Synonyms> (85)
Differin

>  <Target> (85)
Retinoid Receptor

>  <Form> (85)
Free Base

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

>  <CAS Number> (85)
106685-40-9

>  <ALogP> (85)
6.279

>  <HBA_Count> (85)
2

>  <HBD_Count> (85)
0

>  <Num_RotatableBonds> (85)
4

$$$$
Altretamine.cdx
csChFnd80/05111810312D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (86)
157

>  <Formula> (86)
C9H18N6

>  <MolWeight> (86)
210.27942

>  <Item Name> (86)
Altretamine (Hexalen)

>  <Catalog Number> (86)
S1278

>  <Synonyms> (86)
Hexalen

>  <Target> (86)
DNA alkylator

>  <Form> (86)
Free Base

>  <URL> (86)
http://www.selleckchem.com/products/Altretamine.html

>  <CAS Number> (86)
645-05-6

>  <ALogP> (86)
1.995

>  <HBA_Count> (86)
3

>  <HBD_Count> (86)
0

>  <Num_RotatableBonds> (86)
3

$$$$
Amisulpride.cdx
csChFnd80/05111810312D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5510    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (87)
158

>  <Formula> (87)
C17H27N3O4S

>  <MolWeight> (87)
369.47898

>  <Item Name> (87)
Amisulpride

>  <Catalog Number> (87)
S1280

>  <Synonyms> (87)
Solian

>  <Target> (87)
Dopamine Receptor

>  <Form> (87)
Free Base

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

>  <CAS Number> (87)
71675-85-9

>  <ALogP> (87)
1.127

>  <HBA_Count> (87)
4

>  <HBD_Count> (87)
2

>  <Num_RotatableBonds> (87)
7

$$$$
Aniracetam.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (88)
159

>  <Formula> (88)
C12H13NO3

>  <MolWeight> (88)
219.23652

>  <Item Name> (88)
Aniracetam

>  <Catalog Number> (88)
S1281

>  <Synonyms> (88)
Draganon, Sarpul, Ampamet

>  <Target> (88)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (88)
Free Base

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

>  <CAS Number> (88)
72432-10-1

>  <ALogP> (88)
1.267

>  <HBA_Count> (88)
3

>  <HBD_Count> (88)
0

>  <Num_RotatableBonds> (88)
2

$$$$
Asenapine maleate.cdx
csChFnd80/05111810312D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.7046    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    6.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (89)
160

>  <Formula> (89)
C21H20ClNO5

>  <MolWeight> (89)
401.8402

>  <Item Name> (89)
Asenapine maleate

>  <Catalog Number> (89)
S1283

>  <Synonyms> (89)
Saphris

>  <Target> (89)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (89)
Maleate

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

>  <CAS Number> (89)
65576-45-6, 135883-08-8 (Maleic acid)

>  <ALogP> (89)
0.883

>  <HBA_Count> (89)
3

>  <HBD_Count> (89)
0

>  <Num_RotatableBonds> (89)
2

$$$$
Benazepril hydrochloride.cdx
csChFnd80/05111810312D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.2370    3.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.7810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    5.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (90)
161

>  <Formula> (90)
C24H29ClN2O5

>  <MolWeight> (90)
460.95046

>  <Item Name> (90)
Benazepril hydrochloride

>  <Catalog Number> (90)
S1284

>  <Synonyms> (90)
Lotensin

>  <Target> (90)
RAAS

>  <Form> (90)
Hydrochloride

>  <URL> (90)
http://www.selleckchem.com/products/Benazepril-hydrochloride.html

>  <CAS Number> (90)
86541-74-4

>  <ALogP> (90)
1.003

>  <HBA_Count> (90)
4

>  <HBD_Count> (90)
1

>  <Num_RotatableBonds> (90)
10

$$$$
Budesonide.cdx
csChFnd80/05111810312D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (91)
162

>  <Formula> (91)
C25H34O6

>  <MolWeight> (91)
430.53386

>  <Item Name> (91)
Budesonide

>  <Catalog Number> (91)
S1286

>  <Synonyms> (91)
Rhinocort, Pulmicort , Entocort, Symbicort, Noex. Entocort EC

>  <Target> (91)
Glucocorticoid Receptor

>  <Form> (91)
Free Base

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

>  <CAS Number> (91)
51333-22-3

>  <ALogP> (91)
2.198

>  <HBA_Count> (91)
4

>  <HBD_Count> (91)
2

>  <Num_RotatableBonds> (91)
4

$$$$
Bumetanide.cdx
csChFnd80/05111810312D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (92)
163

>  <Formula> (92)
C17H20N2O5S

>  <MolWeight> (92)
364.4161

>  <Item Name> (92)
Bumetanide

>  <Catalog Number> (92)
S1287

>  <Synonyms> (92)
Bumex

>  <Target> (92)
Others

>  <Form> (92)
Free Base

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

>  <CAS Number> (92)
28395-03-1

>  <ALogP> (92)
2.862

>  <HBA_Count> (92)
4

>  <HBD_Count> (92)
2

>  <Num_RotatableBonds> (92)
8

$$$$
Carmofur.cdx
csChFnd80/05111810312D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    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
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   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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   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (93)
164

>  <Formula> (93)
C11H16FN3O3

>  <MolWeight> (93)
257.2614432

>  <Item Name> (93)
Carmofur

>  <Catalog Number> (93)
S1289

>  <Synonyms> (93)
HCFU

>  <Target> (93)
Antimetabolites

>  <Form> (93)
Free Base

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

>  <CAS Number> (93)
61422-45-5

>  <ALogP> (93)
1.125

>  <HBA_Count> (93)
3

>  <HBD_Count> (93)
2

>  <Num_RotatableBonds> (93)
5

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/05111810312D

 29 29  0  0  0  0  0  0  0  0999 V2000
    9.6727    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0976    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6769    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6769    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2520    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4645    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3058    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5182    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1429    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7676    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5594    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
  9 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  9  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
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (94)
166

>  <Formula> (94)
C21H27Cl3N2O3

>  <MolWeight> (94)
461.80968

>  <Item Name> (94)
Cetirizine Dihydrochloride

>  <Catalog Number> (94)
S1291

>  <Synonyms> (94)
Zyrtec, Reactine

>  <Target> (94)
Histamine Receptor

>  <Form> (94)
Dihydrochloride

>  <URL> (94)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (94)
83881-52-1

>  <ALogP> (94)
1.217

>  <HBA_Count> (94)
2

>  <HBD_Count> (94)
0

>  <Num_RotatableBonds> (94)
8

$$$$
Cilnidipine.cdx
csChFnd80/05111810312D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2494    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8825    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    7.2494    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1360    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    7.6927    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
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 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  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
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 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (95)
167

>  <Formula> (95)
C27H28N2O7

>  <MolWeight> (95)
492.52042

>  <Item Name> (95)
Cilnidipine

>  <Catalog Number> (95)
S1293

>  <Synonyms> (95)
FRC 8653

>  <Target> (95)
Calcium Channel

>  <Form> (95)
Free Base

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

>  <CAS Number> (95)
132203-70-4

>  <ALogP> (95)
3.686

>  <HBA_Count> (95)
5

>  <HBD_Count> (95)
1

>  <Num_RotatableBonds> (95)
12

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    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
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (96)
168

>  <Formula> (96)
C18H20O2

>  <MolWeight> (96)
268.3502

>  <Item Name> (96)
Diethylstilbestrol (Stilbestrol)

>  <Catalog Number> (96)
S1859

>  <Synonyms> (96)
diethylstilboestrol, DES, Stilbestrol, Agostilben

>  <Target> (96)
Estrogen/progestogen Receptor

>  <Form> (96)
Free Base

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

>  <CAS Number> (96)
56-53-1

>  <ALogP> (96)
5.137

>  <HBA_Count> (96)
0

>  <HBD_Count> (96)
2

>  <Num_RotatableBonds> (96)
4

$$$$
Diltiazem HCl.cdx
csChFnd80/05111810312D

 30 31  0  0  0  0  0  0  0  0999 V2000
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    5.0533    3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29  1  1  0  0  0  0
M  END
>  <Mol_ID> (97)
169

>  <Formula> (97)
C22H27ClN2O4S

>  <MolWeight> (97)
450.97878

>  <Item Name> (97)
Diltiazem HCl (Tiazac)

>  <Catalog Number> (97)
S1865

>  <Synonyms> (97)
Cardizem

>  <Target> (97)
Calcium Channel

>  <Form> (97)
Hydrochloride

>  <URL> (97)
http://www.selleckchem.com/products/Diltiazem-HCl(Tiazac).html

>  <CAS Number> (97)
33286-22-5

>  <ALogP> (97)
3.475

>  <HBA_Count> (97)
4

>  <HBD_Count> (97)
0

>  <Num_RotatableBonds> (97)
7

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/05111810312D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (98)
170

>  <Formula> (98)
C17H22ClNO

>  <MolWeight> (98)
291.81568

>  <Item Name> (98)
Diphenhydramine HCl (Benadryl)

>  <Catalog Number> (98)
S1866

>  <Synonyms> (98)
Dimedrol

>  <Target> (98)
Histamine Receptor

>  <Form> (98)
Hydrochloride

>  <URL> (98)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

>  <CAS Number> (98)
147-24-0

>  <ALogP> (98)
3.766

>  <HBA_Count> (98)
1

>  <HBD_Count> (98)
0

>  <Num_RotatableBonds> (98)
6

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/05111810312D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0411    4.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6784    3.3833    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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 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
M  END
>  <Mol_ID> (99)
171

>  <Formula> (99)
C21H24ClNO

>  <MolWeight> (99)
341.87436

>  <Item Name> (99)
Dapoxetine hydrochloride (Priligy)

>  <Catalog Number> (99)
S1869

>  <Synonyms> (99)
Priligy, LY-210448 hydrochloride

>  <Target> (99)
5-HT Receptor

>  <Form> (99)
Hydrochloride

>  <URL> (99)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

>  <CAS Number> (99)
129938-20-1

>  <ALogP> (99)
4.917

>  <HBA_Count> (99)
1

>  <HBD_Count> (99)
0

>  <Num_RotatableBonds> (99)
6

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  9  2  0  0  0  0
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M  END
>  <Mol_ID> (100)
172

>  <Formula> (100)
C10H8Cl3N3O

>  <MolWeight> (100)
292.54902

>  <Item Name> (100)
Anagrelide hydrochloride

>  <Catalog Number> (100)
S3172

>  <Synonyms> (100)
N/A

>  <Target> (100)
PDE

>  <Form> (100)
Hydrochloride

>  <URL> (100)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (100)
58579-51-4

>  <ALogP> (100)
2.347

>  <HBA_Count> (100)
2

>  <HBD_Count> (100)
1

>  <Num_RotatableBonds> (100)
0

$$$$
Antipyrine.cdx
csChFnd80/05111810312D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.1449    1.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9900    0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5444    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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  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (101)
173

>  <Formula> (101)
C11H12N2O

>  <MolWeight> (101)
188.22578

>  <Item Name> (101)
Antipyrine

>  <Catalog Number> (101)
S3173

>  <Synonyms> (101)
N/A

>  <Target> (101)
COX

>  <Form> (101)
Free Base

>  <URL> (101)
http://www.selleckchem.com/products/antipyrine.html

>  <CAS Number> (101)
60-80-0

>  <ALogP> (101)
1.218

>  <HBA_Count> (101)
1

>  <HBD_Count> (101)
0

>  <Num_RotatableBonds> (101)
1

$$$$
Felodipine.cdx
csChFnd80/05111810312D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (102)
174

>  <Formula> (102)
C18H19Cl2NO4

>  <MolWeight> (102)
384.25376

>  <Item Name> (102)
Felodipine (Plendil)

>  <Catalog Number> (102)
S1885

>  <Synonyms> (102)
Renedil, Feloday

>  <Target> (102)
NULL

>  <Form> (102)
Free Base

>  <URL> (102)
http://www.selleckchem.com/products/Felodipine(Plendil).html

>  <CAS Number> (102)
72509-76-3

>  <ALogP> (102)
3.549

>  <HBA_Count> (102)
4

>  <HBD_Count> (102)
1

>  <Num_RotatableBonds> (102)
6

$$$$
Deflazacort.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (103)
175

>  <Formula> (103)
C25H31NO6

>  <MolWeight> (103)
441.51674

>  <Item Name> (103)
Deflazacort (Calcort)

>  <Catalog Number> (103)
S1888

>  <Synonyms> (103)
Cortax, Decortil, Deflanil

>  <Target> (103)
Glucocorticoid Receptor

>  <Form> (103)
Free Base

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

>  <CAS Number> (103)
14484-47-0

>  <ALogP> (103)
1.67

>  <HBA_Count> (103)
6

>  <HBD_Count> (103)
1

>  <Num_RotatableBonds> (103)
4

$$$$
Nizatidine.cdx
csChFnd80/05111810312D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (104)
176

>  <Formula> (104)
C12H21N5O2S2

>  <MolWeight> (104)
331.45744

>  <Item Name> (104)
Nizatidine

>  <Catalog Number> (104)
S1890

>  <Synonyms> (104)
Axid

>  <Target> (104)
Histamine Receptor

>  <Form> (104)
Free Base

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

>  <CAS Number> (104)
76963-41-2

>  <ALogP> (104)
0.643

>  <HBA_Count> (104)
1

>  <HBD_Count> (104)
2

>  <Num_RotatableBonds> (104)
10

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/05111810312D

 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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M  END
>  <Mol_ID> (105)
177

>  <Formula> (105)
C18H28ClNO2

>  <MolWeight> (105)
325.87342

>  <Item Name> (105)
Dyclonine hydrochloride

>  <Catalog Number> (105)
S2041

>  <Synonyms> (105)
N/A

>  <Target> (105)
Sodium Channel

>  <Form> (105)
Hydrochloride

>  <URL> (105)
http://www.selleckchem.com/products/dyclonine-hydrochloride.html

>  <CAS Number> (105)
536-43-6

>  <ALogP> (105)
4.435

>  <HBA_Count> (105)
2

>  <HBD_Count> (105)
0

>  <Num_RotatableBonds> (105)
8

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/05111810312D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (106)
178

>  <Formula> (106)
C10H14N2O4

>  <MolWeight> (106)
226.22916

>  <Item Name> (106)
Carbidopa

>  <Catalog Number> (106)
S1891

>  <Synonyms> (106)
Lodosyn

>  <Target> (106)
Decarboxylase

>  <Form> (106)
Free Base

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

>  <CAS Number> (106)
28860-95-9

>  <ALogP> (106)
0.364

>  <HBA_Count> (106)
1

>  <HBD_Count> (106)
4

>  <Num_RotatableBonds> (106)
4

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/05111810312D

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  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 22  1  0  0  0  0
  9 23  1  6  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
M  END
>  <Mol_ID> (107)
179

>  <Formula> (107)
C24H29N5O3

>  <MolWeight> (107)
435.51876

>  <Item Name> (107)
Valsartan (Diovan)

>  <Catalog Number> (107)
S1894

>  <Synonyms> (107)
N/A

>  <Target> (107)
RAAS

>  <Form> (107)
Free Base

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

>  <CAS Number> (107)
137862-53-4

>  <ALogP> (107)
4.538

>  <HBA_Count> (107)
5

>  <HBD_Count> (107)
1

>  <Num_RotatableBonds> (107)
10

$$$$

csChFnd80/05111810312D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    6.9999    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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 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 18  1  0  0  0  0
  7 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  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (108)
180

>  <Formula> (108)
C24H40N8O4

>  <MolWeight> (108)
504.6256

>  <Item Name> (108)
Dipyridamole (Persantine)

>  <Catalog Number> (108)
S1895

>  <Synonyms> (108)
Permole

>  <Target> (108)
PDE

>  <Form> (108)
Free Base

>  <URL> (108)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

>  <CAS Number> (108)
58-32-2

>  <ALogP> (108)
2.483

>  <HBA_Count> (108)
4

>  <HBD_Count> (108)
4

>  <Num_RotatableBonds> (108)
12

$$$$
Hydroxyurea.cdx
csChFnd80/05111810312D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (109)
181

>  <Formula> (109)
CH4N2O2

>  <MolWeight> (109)
76.05466

>  <Item Name> (109)
Hydroxyurea (Cytodrox)

>  <Catalog Number> (109)
S1896

>  <Synonyms> (109)
Hydrea, Biosupressin

>  <Target> (109)
DNA/RNA Synthesis

>  <Form> (109)
Free Base

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

>  <CAS Number> (109)
127-07-1

>  <ALogP> (109)
-1.03

>  <HBA_Count> (109)
1

>  <HBD_Count> (109)
2

>  <Num_RotatableBonds> (109)
0

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/05111810312D

  2  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
M  END
>  <Mol_ID> (110)
182

>  <Formula> (110)
IK

>  <MolWeight> (110)
166.00277

>  <Item Name> (110)
Potassium iodide

>  <Catalog Number> (110)
S1897

>  <Synonyms> (110)
N/A

>  <Target> (110)
Others

>  <Form> (110)
Inorganic salt

>  <URL> (110)
http://www.selleckchem.com/products/Potassium-iodide.html

>  <CAS Number> (110)
7681-11-0

>  <ALogP> (110)
-3.113

>  <HBA_Count> (110)
0

>  <HBD_Count> (110)
0

>  <Num_RotatableBonds> (110)
0

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/05111810312D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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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
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  1  0  0  0
 16 23  1  6  0  0  0
 10  9  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <Mol_ID> (111)
183

>  <Formula> (111)
C17H21ClN2O2

>  <MolWeight> (111)
320.81384

>  <Item Name> (111)
Tropisetron HCl

>  <Catalog Number> (111)
S1898

>  <Synonyms> (111)
Navoban

>  <Target> (111)
5-HT Receptor

>  <Form> (111)
Hydrochloride

>  <URL> (111)
http://www.selleckchem.com/products/Tropisetron-hydrochloride.html

>  <CAS Number> (111)
105826-92-4

>  <ALogP> (111)
2.366

>  <HBA_Count> (111)
3

>  <HBD_Count> (111)
0

>  <Num_RotatableBonds> (111)
3

$$$$
Nicotinamide.cdx
csChFnd80/05111810312D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (112)
184

>  <Formula> (112)
C6H6N2O

>  <MolWeight> (112)
122.12464

>  <Item Name> (112)
Nicotinamide (Vitamin B3)

>  <Catalog Number> (112)
S1899

>  <Synonyms> (112)
Niacinamide, Nicotinic acid amide

>  <Target> (112)
NULL

>  <Form> (112)
Free Base

>  <URL> (112)
http://www.selleckchem.com/products/Nicotinamide(Niacinamide).html

>  <CAS Number> (112)
98-92-0

>  <ALogP> (112)
-0.319

>  <HBA_Count> (112)
2

>  <HBD_Count> (112)
1

>  <Num_RotatableBonds> (112)
1

$$$$
Vitamin B12.cdx
csChFnd80/05111810312D

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    3.6417   11.1555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5939   10.2198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8796   10.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   12.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   12.4529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6330   17.1265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6481   16.1242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2547   14.9370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5939   15.1971    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.8803   16.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530   16.2838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6008   17.2195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.1167   17.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5751   13.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1163   18.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2385   18.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5908   18.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2150   20.5483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9316   16.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6316   17.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0316   17.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7291   18.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5872   10.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6040    9.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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185

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C63H88CoN14O14P

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1355.365181

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Vitamin B12

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S1902

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Cobalamin, vitamin B-12, Cyanocobalamin

>  <Target> (113)
Vitamin

>  <Form> (113)
Free Base

>  <URL> (113)
http://www.selleckchem.com/products/Vitamin-B12.html

>  <CAS Number> (113)
68-19-9

>  <ALogP> (113)
-1.129

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14

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9

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26

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/05111810312D

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186

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C6H9N3O3

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171.15396

>  <Item Name> (114)
Metronidazole (Flagyl)

>  <Catalog Number> (114)
S1907

>  <Synonyms> (114)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587

>  <Target> (114)
DNA/RNA Synthesis

>  <Form> (114)
Free Base

>  <URL> (114)
http://www.selleckchem.com/products/Metronidazole(Flagyl).html

>  <CAS Number> (114)
443-48-1

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-0.337

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1

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1

>  <Num_RotatableBonds> (114)
3

$$$$
Flutamide .cdx
csChFnd80/05111810312D

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>  <Mol_ID> (115)
187

>  <Formula> (115)
C11H11F3N2O3

>  <MolWeight> (115)
276.2118496

>  <Item Name> (115)
Flutamide (Eulexin)

>  <Catalog Number> (115)
S1908

>  <Synonyms> (115)
Flutamin, Drogenil

>  <Target> (115)
P450

>  <Form> (115)
Free Base

>  <URL> (115)
http://www.selleckchem.com/products/Flutamide(Eulexin).html

>  <CAS Number> (115)
13311-84-7

>  <ALogP> (115)
2.916

>  <HBA_Count> (115)
1

>  <HBD_Count> (115)
1

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4

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/05111810312D

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188

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C24H25FNNaO4

>  <MolWeight> (116)
433.4477732

>  <Item Name> (116)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (116)
S1909

>  <Synonyms> (116)
Vastin

>  <Target> (116)
HMG-CoA Reductase

>  <Form> (116)
Sodium

>  <URL> (116)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (116)
93957-55-2

>  <ALogP> (116)
2.77

>  <HBA_Count> (116)
0

>  <HBD_Count> (116)
2

>  <Num_RotatableBonds> (116)
8

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (117)
189

>  <Formula> (117)
C10H11N3O3S

>  <MolWeight> (117)
253.27764

>  <Item Name> (117)
Sulfamethoxazole

>  <Catalog Number> (117)
S1915

>  <Synonyms> (117)
Gantanol

>  <Target> (117)
Antifection

>  <Form> (117)
Free Base

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

>  <CAS Number> (117)
723-46-6

>  <ALogP> (117)
0.709

>  <HBA_Count> (117)
4

>  <HBD_Count> (117)
2

>  <Num_RotatableBonds> (117)
3

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/05111810312D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (118)
190

>  <Formula> (118)
C11H13N3O3S

>  <MolWeight> (118)
267.30422

>  <Item Name> (118)
Sulfisoxazole

>  <Catalog Number> (118)
S1916

>  <Synonyms> (118)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (118)
Antifection

>  <Form> (118)
Free Base

>  <URL> (118)
http://www.selleckchem.com/products/Sulfisoxazole.html

>  <CAS Number> (118)
127-69-5

>  <ALogP> (118)
0.918

>  <HBA_Count> (118)
4

>  <HBD_Count> (118)
2

>  <Num_RotatableBonds> (118)
3

$$$$

csChFnd80/05111810312D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -3.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -11.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (119)
191

>  <Formula> (119)
C25H30ClN3

>  <MolWeight> (119)
407.9788

>  <Item Name> (119)
Crystal violet

>  <Catalog Number> (119)
S1917

>  <Synonyms> (119)
Gentian violet, Hexamethyl pararosaniline chloride

>  <Target> (119)
Others

>  <Form> (119)
quaternary-N chloride salt

>  <URL> (119)
http://www.selleckchem.com/products/Crystal-violet.html

>  <CAS Number> (119)
548-62-9

>  <ALogP> (119)
2.25

>  <HBA_Count> (119)
0

>  <HBD_Count> (119)
0

>  <Num_RotatableBonds> (119)
4

$$$$
HALDOL (haloperidol).cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1991    2.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    1.3523    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
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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 13  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  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> (120)
192

>  <Formula> (120)
C21H23ClFNO2

>  <MolWeight> (120)
375.8642232

>  <Item Name> (120)
Haloperidol (Haldol)

>  <Catalog Number> (120)
S1920

>  <Synonyms> (120)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (120)
Dopamine Receptor

>  <Form> (120)
Free Base

>  <URL> (120)
http://www.selleckchem.com/products/Haloperidol(Haldol).html

>  <CAS Number> (120)
52-86-8

>  <ALogP> (120)
3.887

>  <HBA_Count> (120)
1

>  <HBD_Count> (120)
0

>  <Num_RotatableBonds> (120)
6

$$$$
HEDULIN (phenindione).cdx
csChFnd80/05111810312D

 17 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    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  5  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 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
M  END
>  <Mol_ID> (121)
193

>  <Formula> (121)
C15H10O2

>  <MolWeight> (121)
222.2387

>  <Item Name> (121)
Phenindione (Rectadione)

>  <Catalog Number> (121)
S1921

>  <Synonyms> (121)
Dindevan, Rectadione

>  <Target> (121)
Vitamin

>  <Form> (121)
Free Base

>  <URL> (121)
http://www.selleckchem.com/products/Phenindione(Rectadione).html

>  <CAS Number> (121)
83-12-5

>  <ALogP> (121)
2.819

>  <HBA_Count> (121)
2

>  <HBD_Count> (121)
0

>  <Num_RotatableBonds> (121)
1

$$$$
Irsogladine.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   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    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 N   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
    7.2662    4.1927    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
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (122)
194

>  <Formula> (122)
C9H7Cl2N5

>  <MolWeight> (122)
256.09138

>  <Item Name> (122)
Irsogladine

>  <Catalog Number> (122)
S1929

>  <Synonyms> (122)
N/A

>  <Target> (122)
AChR,PDE

>  <Form> (122)
Free Base

>  <URL> (122)
http://www.selleckchem.com/products/Irsogladine-maleate.html

>  <CAS Number> (122)
57381-26-7

>  <ALogP> (122)
2.443

>  <HBA_Count> (122)
3

>  <HBD_Count> (122)
2

>  <Num_RotatableBonds> (122)
1

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/05111810312D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   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
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (123)
195

>  <Formula> (123)
C21H27FO6

>  <MolWeight> (123)
394.4338832

>  <Item Name> (123)
Triamcinolone (Aristocort)

>  <Catalog Number> (123)
S1933

>  <Synonyms> (123)
Kenacort, Tri-Nasal, Triaderm, Azmacort, Trilone, Volon A, Tristoject, Fougera, Tricortone

>  <Target> (123)
Glucocorticoid Receptor

>  <Form> (123)
Free Base

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

>  <CAS Number> (123)
124-94-7

>  <ALogP> (123)
0.422

>  <HBA_Count> (123)
2

>  <HBD_Count> (123)
3

>  <Num_RotatableBonds> (123)
2

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/05111810312D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  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
 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
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  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 40  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (124)
196

>  <Formula> (124)
C30H24N4O8

>  <MolWeight> (124)
568.53356

>  <Item Name> (124)
Azilsartan Medoxomil (TAK-491)

>  <Catalog Number> (124)
S3057

>  <Synonyms> (124)
N/A

>  <Target> (124)
RAAS

>  <Form> (124)
Free Base

>  <URL> (124)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

>  <CAS Number> (124)
863031-21-4

>  <ALogP> (124)
5.27

>  <HBA_Count> (124)
10

>  <HBD_Count> (124)
1

>  <Num_RotatableBonds> (124)
10

$$$$
Medetomidine hcl.cdx
csChFnd80/05111810312D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.9215    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    3.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    4.8871    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1318    1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796    2.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    6.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271    4.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
 10  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  1  0  0  0  0
  8  2  2  0  0  0  0
  7  3  2  0  0  0  0
  9  4  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
 15  9  1  0  0  0  0
  9 14  2  0  0  0  0
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
>  <Mol_ID> (125)
197

>  <Formula> (125)
C13H17ClN2

>  <MolWeight> (125)
236.74048

>  <Item Name> (125)
Medetomidine HCl

>  <Catalog Number> (125)
S3060

>  <Synonyms> (125)
N/A

>  <Target> (125)
Adrenergic Receptor

>  <Form> (125)
HCl

>  <URL> (125)
http://www.selleckchem.com/products/medetomidine-hcl.html

>  <CAS Number> (125)
86347-15-1

>  <ALogP> (125)
3.515

>  <HBA_Count> (125)
1

>  <HBD_Count> (125)
1

>  <Num_RotatableBonds> (125)
2

$$$$
Cilostazol.cdx
csChFnd80/05111810312D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4537    3.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    2.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    4.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    5.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0854    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0450    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3361    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7080    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (126)
198

>  <Formula> (126)
C20H27N5O2

>  <MolWeight> (126)
369.46068

>  <Item Name> (126)
Cilostazol

>  <Catalog Number> (126)
S1294

>  <Synonyms> (126)
Pletal

>  <Target> (126)
PDE

>  <Form> (126)
Free Base

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

>  <CAS Number> (126)
73963-72-1

>  <ALogP> (126)
3.23

>  <HBA_Count> (126)
5

>  <HBD_Count> (126)
1

>  <Num_RotatableBonds> (126)
7

$$$$
Floxuridine.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
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  2  7  1  1  0  0  0
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  3  9  1  6  0  0  0
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 14  6  1  0  0  0  0
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 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (127)
200

>  <Formula> (127)
C9H11FN2O5

>  <MolWeight> (127)
246.1924432

>  <Item Name> (127)
Floxuridine

>  <Catalog Number> (127)
S1299

>  <Synonyms> (127)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP

>  <Target> (127)
DNA/RNA Synthesis

>  <Form> (127)
Free Base

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

>  <CAS Number> (127)
50-91-9

>  <ALogP> (127)
-1.775

>  <HBA_Count> (127)
3

>  <HBD_Count> (127)
3

>  <Num_RotatableBonds> (127)
2

$$$$
Ftorafur.cdx
csChFnd80/05111810312D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 10  3  1  1  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (128)
201

>  <Formula> (128)
C8H9FN2O3

>  <MolWeight> (128)
200.1670632

>  <Item Name> (128)
Tegafur (FT-207, NSC 148958)

>  <Catalog Number> (128)
S1300

>  <Synonyms> (128)
N/A

>  <Target> (128)
DNA/RNA Synthesis

>  <Form> (128)
Free Base

>  <URL> (128)
http://www.selleckchem.com/products/Ftorafur.html

>  <CAS Number> (128)
17902-23-7

>  <ALogP> (128)
-0.625

>  <HBA_Count> (128)
3

>  <HBD_Count> (128)
1

>  <Num_RotatableBonds> (128)
1

$$$$
Ifosfamide.cdx
csChFnd80/05111810312D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   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
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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> (129)
203

>  <Formula> (129)
C7H15Cl2N2O2P

>  <MolWeight> (129)
261.085961

>  <Item Name> (129)
Ifosfamide

>  <Catalog Number> (129)
S1302

>  <Synonyms> (129)
Mitoxana, Ifex

>  <Target> (129)
DNA/RNA Synthesis

>  <Form> (129)
Free Base

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

>  <CAS Number> (129)
3778-73-2

>  <ALogP> (129)
0.144

>  <HBA_Count> (129)
2

>  <HBD_Count> (129)
1

>  <Num_RotatableBonds> (129)
5

$$$$
Megestrol Acetate.cdx
csChFnd80/05111810312D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6970    7.2402    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
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 10  5  1  0  0  0  0
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 12 13  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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  5 20  1  1  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (130)
204

>  <Formula> (130)
C24H32O4

>  <MolWeight> (130)
384.50848

>  <Item Name> (130)
Megestrol Acetate

>  <Catalog Number> (130)
S1304

>  <Synonyms> (130)
Megace, Megace ES

>  <Target> (130)
Androgen Receptor

>  <Form> (130)
Free Base

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

>  <CAS Number> (130)
595-33-5

>  <ALogP> (130)
3.505

>  <HBA_Count> (130)
4

>  <HBD_Count> (130)
0

>  <Num_RotatableBonds> (130)
3

$$$$
Mercaptopurine.cdx
csChFnd80/05111810312D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    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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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (131)
205

>  <Formula> (131)
C5H4N4S

>  <MolWeight> (131)
152.17706

>  <Item Name> (131)
Mercaptopurine (6-MP)

>  <Catalog Number> (131)
S1305

>  <Synonyms> (131)
Purinethol, 6-mercaptopurine, 6-MP

>  <Target> (131)
DNA/RNA Synthesis

>  <Form> (131)
Free Base

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

>  <CAS Number> (131)
50-44-2

>  <ALogP> (131)
0.367

>  <HBA_Count> (131)
2

>  <HBD_Count> (131)
2

>  <Num_RotatableBonds> (131)
0

$$$$
Streptozocin.cdx
csChFnd80/05111810312D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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Streptozotocin (STZ)

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Streptozocin, Zanosar, STZ

>  <Target> (132)
DNA alkylator

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Free Base

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

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18883-66-4

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-2.285

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3

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3

$$$$
Dexamethasone.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (133)
210

>  <Formula> (133)
C22H29FO5

>  <MolWeight> (133)
392.4610632

>  <Item Name> (133)
Dexamethasone

>  <Catalog Number> (133)
S1322

>  <Synonyms> (133)
Decadron

>  <Target> (133)
IL Receptor

>  <Form> (133)
Free Base

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

>  <CAS Number> (133)
50-02-2

>  <ALogP> (133)
1.708

>  <HBA_Count> (133)
2

>  <HBD_Count> (133)
2

>  <Num_RotatableBonds> (133)
2

$$$$
Doxazosin mesylate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (134)
211

>  <Formula> (134)
C24H29N5O8S

>  <MolWeight> (134)
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>  <Item Name> (134)
Doxazosin mesylate

>  <Catalog Number> (134)
S1324

>  <Synonyms> (134)
Cardura, Carduran

>  <Target> (134)
Adrenergic Receptor

>  <Form> (134)
Mesylate

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

>  <CAS Number> (134)
77883-43-3

>  <ALogP> (134)
2.071

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7

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1

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4

$$$$
Etodolac.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (135)
212

>  <Formula> (135)
C17H21NO3

>  <MolWeight> (135)
287.35354

>  <Item Name> (135)
Etodolac (Lodine)

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S1328

>  <Synonyms> (135)
Lodine, Lodine XL

>  <Target> (135)
COX
COX

>  <Form> (135)
Free Base

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

>  <CAS Number> (135)
41340-25-4

>  <ALogP> (135)
3.723

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2

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1

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4

$$$$
Etomidate.cdx
csChFnd80/05111810312D

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213

>  <Formula> (136)
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Etomidate

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S1329

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Amidate

>  <Target> (136)
GABA Receptor

>  <Form> (136)
Free Base

>  <URL> (136)
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>  <CAS Number> (136)
33125-97-2

>  <ALogP> (136)
2.379

>  <HBA_Count> (136)
3

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0

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5

$$$$
Fluconazole.cdx
csChFnd80/05111810312D

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  7  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 13  1  0  0  0  0
 10 18  1  0  0  0  0
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M  END
>  <Mol_ID> (137)
214

>  <Formula> (137)
C13H12F2N6O

>  <MolWeight> (137)
306.2707864

>  <Item Name> (137)
Fluconazole

>  <Catalog Number> (137)
S1331

>  <Synonyms> (137)
Diflucan, Trican, Alfumet

>  <Target> (137)
P450 (e.g. CYP17)

>  <Form> (137)
Free Base

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

>  <CAS Number> (137)
86386-73-4

>  <ALogP> (137)
0.75

>  <HBA_Count> (137)
4

>  <HBD_Count> (137)
0

>  <Num_RotatableBonds> (137)
5

$$$$
Flumazenil.cdx
csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3927    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  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
 11  5  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
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M  END
>  <Mol_ID> (138)
215

>  <Formula> (138)
C15H14FN3O3

>  <MolWeight> (138)
303.2883632

>  <Item Name> (138)
Flumazenil

>  <Catalog Number> (138)
S1332

>  <Synonyms> (138)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (138)
GABA Receptor

>  <Form> (138)
Free Base

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

>  <CAS Number> (138)
78755-81-4

>  <ALogP> (138)
1.583

>  <HBA_Count> (138)
4

>  <HBD_Count> (138)
0

>  <Num_RotatableBonds> (138)
3

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/05111810312D

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    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (139)
216

>  <Formula> (139)
C17H19ClF3NO

>  <MolWeight> (139)
345.7870696

>  <Item Name> (139)
Fluoxetine  HCl

>  <Catalog Number> (139)
S1333

>  <Synonyms> (139)
Prozac, Sarafem

>  <Target> (139)
5-HT Receptor

>  <Form> (139)
Hydrochloride

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

>  <CAS Number> (139)
56296-78-7

>  <ALogP> (139)
4.415

>  <HBA_Count> (139)
1

>  <HBD_Count> (139)
1

>  <Num_RotatableBonds> (139)
7

$$$$
Flupirtine maleate.cdx
csChFnd80/05111810312D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    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
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (140)
217

>  <Formula> (140)
C19H21FN4O6

>  <MolWeight> (140)
420.3916432

>  <Item Name> (140)
Flupirtine maleate

>  <Catalog Number> (140)
S1334

>  <Synonyms> (140)
Katadolon

>  <Target> (140)
Antimetabolites

>  <Form> (140)
Maleate

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

>  <CAS Number> (140)
75507-68-5

>  <ALogP> (140)
2.76

>  <HBA_Count> (140)
5

>  <HBD_Count> (140)
3

>  <Num_RotatableBonds> (140)
8

$$$$
Gatifloxacin.cdx
csChFnd80/05111810312D

 27 30  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 12  2  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 15  1  0  0  0  0
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 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (141)
218

>  <Formula> (141)
C19H22FN3O4

>  <MolWeight> (141)
375.3940832

>  <Item Name> (141)
Gatifloxacin

>  <Catalog Number> (141)
S1340

>  <Synonyms> (141)
Gatiflo,Tequin and Zymar

>  <Target> (141)
Topoisomerase

>  <Form> (141)
Free Base

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

>  <CAS Number> (141)
112811-59-3

>  <ALogP> (141)
-0.909

>  <HBA_Count> (141)
3

>  <HBD_Count> (141)
1

>  <Num_RotatableBonds> (141)
4

$$$$
Genistein.cdx
csChFnd80/05111810312D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (142)
219

>  <Formula> (142)
C15H10O5

>  <MolWeight> (142)
270.2369

>  <Item Name> (142)
Genistein

>  <Catalog Number> (142)
S1342

>  <Synonyms> (142)
N/A

>  <Target> (142)
Topoisomerase
EGFR

>  <Form> (142)
Free Base

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

>  <CAS Number> (142)
446-72-0

>  <ALogP> (142)
2.14

>  <HBA_Count> (142)
2

>  <HBD_Count> (142)
3

>  <Num_RotatableBonds> (142)
1

$$$$
Glimepiride.cdx
csChFnd80/05111810312D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.5406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0066    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (143)
221

>  <Formula> (143)
C24H34N4O5S

>  <MolWeight> (143)
490.61556

>  <Item Name> (143)
Glimepiride

>  <Catalog Number> (143)
S1344

>  <Synonyms> (143)
Amaryl, Glista OD

>  <Target> (143)
DPP-4

>  <Form> (143)
Free Base

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

>  <CAS Number> (143)
93479-97-1

>  <ALogP> (143)
3.781

>  <HBA_Count> (143)
5

>  <HBD_Count> (143)
3

>  <Num_RotatableBonds> (143)
7

$$$$
Ketoconazole.cdx
csChFnd80/05111810312D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (144)
223

>  <Formula> (144)
C26H28Cl2N4O4

>  <MolWeight> (144)
531.43092

>  <Item Name> (144)
Ketoconazole

>  <Catalog Number> (144)
S1353

>  <Synonyms> (144)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (144)
P450

>  <Form> (144)
Free Base

>  <URL> (144)
http://www.selleckchem.com/products/Ketoconazole.html

>  <CAS Number> (144)
65277-42-1

>  <ALogP> (144)
3.61

>  <HBA_Count> (144)
5

>  <HBD_Count> (144)
0

>  <Num_RotatableBonds> (144)
7

$$$$
Lansoprazole.cdx
csChFnd80/05111810312D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (145)
224

>  <Formula> (145)
C16H14F3N3O2S

>  <MolWeight> (145)
369.3614696

>  <Item Name> (145)
Lansoprazole

>  <Catalog Number> (145)
S1354

>  <Synonyms> (145)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (145)
Proton Pump

>  <Form> (145)
Free Base

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

>  <CAS Number> (145)
103577-45-3

>  <ALogP> (145)
3.442

>  <HBA_Count> (145)
4

>  <HBD_Count> (145)
1

>  <Num_RotatableBonds> (145)
6

$$$$
Levetiracetam.cdx
csChFnd80/05111810312D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.5536    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  2  0  0  0  0
M  END
>  <Mol_ID> (146)
225

>  <Formula> (146)
C8H14N2O2

>  <MolWeight> (146)
170.20896

>  <Item Name> (146)
Levetiracetam

>  <Catalog Number> (146)
S1356

>  <Synonyms> (146)
Keppra, Keppra XR

>  <Target> (146)
Calcium Channel

>  <Form> (146)
Free Base

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

>  <CAS Number> (146)
102767-28-2

>  <ALogP> (146)
-0.304

>  <HBA_Count> (146)
2

>  <HBD_Count> (146)
1

>  <Num_RotatableBonds> (146)
3

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/05111810312D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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 13  7  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
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  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (147)
226

>  <Formula> (147)
C22H23ClN2O2

>  <MolWeight> (147)
382.88322

>  <Item Name> (147)
Loratadine

>  <Catalog Number> (147)
S1358

>  <Synonyms> (147)
Alavert, Claritin

>  <Target> (147)
Histamine Receptor

>  <Form> (147)
Free Base

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

>  <CAS Number> (147)
79794-75-5

>  <ALogP> (147)
5

>  <HBA_Count> (147)
3

>  <HBD_Count> (147)
0

>  <Num_RotatableBonds> (147)
2

$$$$
ON-01910.cdx
csChFnd80/05111810312D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.0664    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7121    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9246    7.0024    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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  6  1  1  0  0  0  0
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  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (148)
228

>  <Formula> (148)
C21H24NNaO8S

>  <MolWeight> (148)
473.47193

>  <Item Name> (148)
Rigosertib (ON-01910)

>  <Catalog Number> (148)
S1362

>  <Synonyms> (148)
ON-01910

>  <Target> (148)
PLK

>  <Form> (148)
Sodium Salt

>  <URL> (148)
http://www.selleckchem.com/products/ON-01910.html

>  <CAS Number> (148)
1225497-78-8

>  <ALogP> (148)
0.632

>  <HBA_Count> (148)
6

>  <HBD_Count> (148)
1

>  <Num_RotatableBonds> (148)
11

$$$$
EpothiloneB.cdx
csChFnd80/05111810312D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    3.6331    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> (149)
230

>  <Formula> (149)
C27H41NO6S

>  <MolWeight> (149)
507.68254

>  <Item Name> (149)
Epothilone B (EPO906, Patupilone)

>  <Catalog Number> (149)
S1364

>  <Synonyms> (149)
N/A

>  <Target> (149)
Microtubule Associated

>  <Form> (149)
Free Base

>  <URL> (149)
http://www.selleckchem.com/products/Epothilone-B.html

>  <CAS Number> (149)
152044-54-7

>  <ALogP> (149)
3.779

>  <HBA_Count> (149)
5

>  <HBD_Count> (149)
2

>  <Num_RotatableBonds> (149)
2

$$$$
Amonafide.cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (150)
232

>  <Formula> (150)
C16H17N3O2

>  <MolWeight> (150)
283.32508

>  <Item Name> (150)
Amonafide

>  <Catalog Number> (150)
S1367

>  <Synonyms> (150)
AS1413, Xanafide, Quinamed

>  <Target> (150)
Topoisomerase

>  <Form> (150)
Free Base

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

>  <CAS Number> (150)
69408-81-7

>  <ALogP> (150)
1.162

>  <HBA_Count> (150)
2

>  <HBD_Count> (150)
1

>  <Num_RotatableBonds> (150)
3

$$$$
Acitretin.cdx
csChFnd80/05111810312D

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 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (151)
233

>  <Formula> (151)
C21H26O3

>  <MolWeight> (151)
326.42934

>  <Item Name> (151)
Acitretin

>  <Catalog Number> (151)
S1368

>  <Synonyms> (151)
Soriatane

>  <Target> (151)
Retinoid Receptor

>  <Form> (151)
Free Base

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

>  <CAS Number> (151)
55079-83-9

>  <ALogP> (151)
5.665

>  <HBA_Count> (151)
2

>  <HBD_Count> (151)
0

>  <Num_RotatableBonds> (151)
6

$$$$
Gestodene.cdx
csChFnd80/05111810312D

 27 30  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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M  END
>  <Mol_ID> (152)
234

>  <Formula> (152)
C21H26O2

>  <MolWeight> (152)
310.42994

>  <Item Name> (152)
Gestodene

>  <Catalog Number> (152)
S1376

>  <Synonyms> (152)
N/A

>  <Target> (152)
Estrogen/progestogen Receptor

>  <Form> (152)
Free Base

>  <URL> (152)
http://www.selleckchem.com/products/Gestodene.html

>  <CAS Number> (152)
60282-87-3

>  <ALogP> (152)
4.462

>  <HBA_Count> (152)
1

>  <HBD_Count> (152)
0

>  <Num_RotatableBonds> (152)
1

$$$$
Drospirenone.cdx
csChFnd80/05111810312D

 34 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (153)
235

>  <Formula> (153)
C24H30O3

>  <MolWeight> (153)
366.4932

>  <Item Name> (153)
Drospirenone

>  <Catalog Number> (153)
S1377

>  <Synonyms> (153)
Angeliq

>  <Target> (153)
Estrogen/progestogen Receptor

>  <Form> (153)
Free Base

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

>  <CAS Number> (153)
67392-87-4

>  <ALogP> (153)
3.383

>  <HBA_Count> (153)
3

>  <HBD_Count> (153)
0

>  <Num_RotatableBonds> (153)
0

$$$$
Isotretinoin.cdx
csChFnd80/05111810312D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (154)
236

>  <Formula> (154)
C20H28O2

>  <MolWeight> (154)
300.43512

>  <Item Name> (154)
Isotretinoin

>  <Catalog Number> (154)
S1379

>  <Synonyms> (154)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (154)
Hydroxylase

>  <Form> (154)
Free Base

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

>  <CAS Number> (154)
4759-48-2

>  <ALogP> (154)
5.551

>  <HBA_Count> (154)
1

>  <HBD_Count> (154)
0

>  <Num_RotatableBonds> (154)
5

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/05111810312D

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    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620   11.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8413   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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  5  9  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 16 32  1  1  0  0  0
 24 33  1  1  0  0  0
 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 37  1  0  0  0  0
 45 46  2  0  0  0  0
 36 34  1  6  0  0  0
M  END
>  <Mol_ID> (155)
237

>  <Formula> (155)
C37H48N4O5

>  <MolWeight> (155)
628.80082

>  <Item Name> (155)
Lopinavir (ABT-378)

>  <Catalog Number> (155)
S1380

>  <Synonyms> (155)
ABT-378

>  <Target> (155)
HIV Protease

>  <Form> (155)
Free Base

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

>  <CAS Number> (155)
192725-17-0

>  <ALogP> (155)
4.926

>  <HBA_Count> (155)
4

>  <HBD_Count> (155)
4

>  <Num_RotatableBonds> (155)
15

$$$$
Meropenem.cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.2535    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
  1  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
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
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  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
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M  END
>  <Mol_ID> (156)
238

>  <Formula> (156)
C17H25N3O5S

>  <MolWeight> (156)
383.4625

>  <Item Name> (156)
Meropenem

>  <Catalog Number> (156)
S1381

>  <Synonyms> (156)
Merrem, Meronem

>  <Target> (156)
Antifection

>  <Form> (156)
Free Base

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

>  <CAS Number> (156)
96036-03-2

>  <ALogP> (156)
-4.129

>  <HBA_Count> (156)
3

>  <HBD_Count> (156)
2

>  <Num_RotatableBonds> (156)
5

$$$$
Mianserin hydrochloride.cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    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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  7  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
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 15  3  1  0  0  0  0
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 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (157)
239

>  <Formula> (157)
C18H21ClN2

>  <MolWeight> (157)
300.82574

>  <Item Name> (157)
Mianserin hydrochloride

>  <Catalog Number> (157)
S1382

>  <Synonyms> (157)
Bolvidon, Norval, Tolvon

>  <Target> (157)
Histamine Receptor(HT receptor)

>  <Form> (157)
Hydrochloride

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

>  <CAS Number> (157)
21535-47-7

>  <ALogP> (157)
4.088

>  <HBA_Count> (157)
0

>  <HBD_Count> (157)
0

>  <Num_RotatableBonds> (157)
0

$$$$
Mosapride citrate.cdx
csChFnd80/05111810312D

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (158)
240

>  <Formula> (158)
C27H33ClFN3O10

>  <MolWeight> (158)
614.0164232

>  <Item Name> (158)
Mosapride citrate

>  <Catalog Number> (158)
S1385

>  <Synonyms> (158)
TAK-370, AS-4370, Gasmot

>  <Target> (158)
5-HT Receptor

>  <Form> (158)
Citrate

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

>  <CAS Number> (158)
112885-42-4

>  <ALogP> (158)
-1.422

>  <HBA_Count> (158)
6

>  <HBD_Count> (158)
2

>  <Num_RotatableBonds> (158)
12

$$$$
Nafamostat mesylate.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (159)
241

>  <Formula> (159)
C21H25N5O8S2

>  <MolWeight> (159)
539.5819

>  <Item Name> (159)
Nafamostat mesylate

>  <Catalog Number> (159)
S1386

>  <Synonyms> (159)
Futhan, FUT-175

>  <Target> (159)
Proteasome

>  <Form> (159)
Dimesylate

>  <URL> (159)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (159)
82956-11-4

>  <ALogP> (159)
1.364

>  <HBA_Count> (159)
2

>  <HBD_Count> (159)
3

>  <Num_RotatableBonds> (159)
6

$$$$
Naftopidil.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (160)
242

>  <Formula> (160)
C24H30Cl2N2O3

>  <MolWeight> (160)
465.4126

>  <Item Name> (160)
Naftopidil Dihydrochloride

>  <Catalog Number> (160)
S1387

>  <Synonyms> (160)
Flivas, KT-611, Avishot

>  <Target> (160)
Adrenergic Receptor

>  <Form> (160)
Dihydrochloride

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

>  <CAS Number> (160)
57149-08-3

>  <ALogP> (160)
4.726

>  <HBA_Count> (160)
2

>  <HBD_Count> (160)
1

>  <Num_RotatableBonds> (160)
7

$$$$
Omeprazole.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (161)
243

>  <Formula> (161)
C17H19N3O3S

>  <MolWeight> (161)
345.41606

>  <Item Name> (161)
Omeprazole (Prilosec)

>  <Catalog Number> (161)
S1389

>  <Synonyms> (161)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (161)
Proton Pump, ATPase

>  <Form> (161)
Free Base

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

>  <CAS Number> (161)
73590-58-6

>  <ALogP> (161)
2.904

>  <HBA_Count> (161)
5

>  <HBD_Count> (161)
1

>  <Num_RotatableBonds> (161)
5

$$$$
Pelitinib.cdx
csChFnd80/05111810312D

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 17 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
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (162)
244

>  <Formula> (162)
C24H23ClFN5O2

>  <MolWeight> (162)
467.9231232

>  <Item Name> (162)
Pelitinib (EKB-569)

>  <Catalog Number> (162)
S1392

>  <Synonyms> (162)
WAY-EKB 569

>  <Target> (162)
EGFR

>  <Form> (162)
Free Base

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

>  <CAS Number> (162)
257933-82-7

>  <ALogP> (162)
4.455

>  <HBA_Count> (162)
3

>  <HBD_Count> (162)
2

>  <Num_RotatableBonds> (162)
8

$$$$
Pizotifen malate.cdx
csChFnd80/05111810312D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    8.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    7.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7298    6.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    5.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    5.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4383    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (163)
245

>  <Formula> (163)
C23H27NO5S

>  <MolWeight> (163)
429.52918

>  <Item Name> (163)
Pizotifen malate

>  <Catalog Number> (163)
S1394

>  <Synonyms> (163)
Sandomigran, pizotyline

>  <Target> (163)
5-HT Receptor

>  <Form> (163)
Malate

>  <URL> (163)
http://www.selleckchem.com/products/Pizotifen-malate.html

>  <CAS Number> (163)
5189-11-7

>  <ALogP> (163)
0.292

>  <HBA_Count> (163)
2

>  <HBD_Count> (163)
1

>  <Num_RotatableBonds> (163)
3

$$$$
resveratrol.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  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
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (164)
246

>  <Formula> (164)
C14H12O3

>  <MolWeight> (164)
228.24328

>  <Item Name> (164)
Resveratrol

>  <Catalog Number> (164)
S1396

>  <Synonyms> (164)
N/A

>  <Target> (164)
Sirtuin

>  <Form> (164)
Free Base

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

>  <CAS Number> (164)
501-36-0

>  <ALogP> (164)
3.09

>  <HBA_Count> (164)
0

>  <HBD_Count> (164)
3

>  <Num_RotatableBonds> (164)
2

$$$$
Rocuronium bromide.cdx
csChFnd80/05111810312D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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  1  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  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4579    6.6595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5368    6.5177    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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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 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  1  0  0  0
  1 23  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 28  1  0  0  0  0
 28 23  1  0  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 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 18  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (165)
247

>  <Formula> (165)
C32H53BrN2O4

>  <MolWeight> (165)
609.67822

>  <Item Name> (165)
Rocuronium bromide

>  <Catalog Number> (165)
S1397

>  <Synonyms> (165)
Zemuron, Esmeron

>  <Target> (165)
AChR

>  <Form> (165)
Bromide

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

>  <CAS Number> (165)
119302-91-9

>  <ALogP> (165)
0.282

>  <HBA_Count> (165)
3

>  <HBD_Count> (165)
1

>  <Num_RotatableBonds> (165)
6

$$$$
Stavudine.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.1380    2.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    2.7798    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0593    4.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6670    4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.0166    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6976    3.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    2.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7713    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502    0.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0365    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (166)
248

>  <Formula> (166)
C10H12N2O4

>  <MolWeight> (166)
224.21328

>  <Item Name> (166)
Stavudine (d4T)

>  <Catalog Number> (166)
S1398

>  <Synonyms> (166)
Zerit

>  <Target> (166)
Reverse Transcriptase

>  <Form> (166)
Free Base

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

>  <CAS Number> (166)
3056-17-5

>  <ALogP> (166)
-0.515

>  <HBA_Count> (166)
3

>  <HBD_Count> (166)
2

>  <Num_RotatableBonds> (166)
2

$$$$

csChFnd80/05111810312D

 43 43  0  0  0  0  0  0  0  0999 V2000
    2.8000   -7.6238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -9.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -9.7311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -9.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2333   -7.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Viread

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Reverse Transcriptase

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Fumarate

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http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

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202138-50-9

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1.729

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$$$$
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Viread

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Reverse Transcriptase

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

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147127-20-6

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-0.772

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5

$$$$
S1130.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (169)
251

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>  <Item Name> (169)
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S1130

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N/A

>  <Target> (169)
Survivin

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Bromide

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http://www.selleckchem.com/products/YM155.html

>  <CAS Number> (169)
781661-94-7

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-0.733

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$$$$
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M  END
>  <Mol_ID> (170)
252

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C29H39N5O8

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585.64866

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Tigecycline

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S1403

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Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

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Antifection

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Free Base

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

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220620-09-7

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-0.381

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6

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7

$$$$
Trilostane.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (171)
253

>  <Formula> (171)
C20H27NO3

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329.43328

>  <Item Name> (171)
Trilostane

>  <Catalog Number> (171)
S1404

>  <Synonyms> (171)
Vetoryl

>  <Target> (171)
Dehydrogenase

>  <Form> (171)
Free Base

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

>  <CAS Number> (171)
13647-35-3

>  <ALogP> (171)
2.434

>  <HBA_Count> (171)
1

>  <HBD_Count> (171)
2

>  <Num_RotatableBonds> (171)
0

$$$$
Vecuronium Bromide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (172)
254

>  <Formula> (172)
C34H57BrN2O4

>  <MolWeight> (172)
637.73138

>  <Item Name> (172)
Vecuronium Bromide

>  <Catalog Number> (172)
S1405

>  <Synonyms> (172)
Norcuron, Org NC 45

>  <Target> (172)
AChR

>  <Form> (172)
Bromide

>  <URL> (172)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

>  <CAS Number> (172)
50700-72-6

>  <ALogP> (172)
1.73

>  <HBA_Count> (172)
4

>  <HBD_Count> (172)
0

>  <Num_RotatableBonds> (172)
6

$$$$
bimatoprost.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (173)
255

>  <Formula> (173)
C25H37NO4

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415.56558

>  <Item Name> (173)
Bimatoprost

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S1407

>  <Synonyms> (173)
Lumigan

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Immunology & Inflammation related

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Free Base

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

>  <CAS Number> (173)
155206-00-1

>  <ALogP> (173)
3.03

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1

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4

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12

$$$$
Linezolid.cdx
csChFnd80/05111810312D

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   13.6722    5.3661    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  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  8  1  0  0  0  0
  3 14  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  7  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  1  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  2  0  0  0  0
M  END
>  <Mol_ID> (174)
256

>  <Formula> (174)
C16H20FN3O4

>  <MolWeight> (174)
337.3461032

>  <Item Name> (174)
Linezolid (Zyvox)

>  <Catalog Number> (174)
S1408

>  <Synonyms> (174)
Zyvoxid, Zyvoxam

>  <Target> (174)
Antifection

>  <Form> (174)
Free Base

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

>  <CAS Number> (174)
165800-03-3

>  <ALogP> (174)
0.894

>  <HBA_Count> (174)
4

>  <HBD_Count> (174)
1

>  <Num_RotatableBonds> (174)
4

$$$$
Alfuzosin HCl.cdx
csChFnd80/05111810312D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4207    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.4472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.2545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4786    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4884    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9901    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9021    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887    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
  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
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 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
 16 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (175)
257

>  <Formula> (175)
C19H28ClN5O4

>  <MolWeight> (175)
425.90972

>  <Item Name> (175)
Alfuzosin hydrochloride (Uroxatral)

>  <Catalog Number> (175)
S1409

>  <Synonyms> (175)
Uroxatral

>  <Target> (175)
Adrenergic Receptor

>  <Form> (175)
Hydrochloride

>  <URL> (175)
http://www.selleckchem.com/products/Alfuzosin-hydrochloride.html

>  <CAS Number> (175)
81403-68-1

>  <ALogP> (175)
1.8

>  <HBA_Count> (175)
6

>  <HBD_Count> (175)
2

>  <Num_RotatableBonds> (175)
8

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/05111810312D

 26 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
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 Cl  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
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    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
    2.4249    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    4.1665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    5.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8392    2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (176)
258

>  <Formula> (176)
C16H18ClNO6S2

>  <MolWeight> (176)
419.90022

>  <Item Name> (176)
Clopidogrel (Plavix)

>  <Catalog Number> (176)
S1415

>  <Synonyms> (176)
Iscover

>  <Target> (176)
P2 Receptor

>  <Form> (176)
Sulfate

>  <URL> (176)
http://www.selleckchem.com/products/Clopidogrel-bisulfate.html

>  <CAS Number> (176)
120202-66-6

>  <ALogP> (176)
3.128

>  <HBA_Count> (176)
2

>  <HBD_Count> (176)
0

>  <Num_RotatableBonds> (176)
4

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/05111810312D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   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  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    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
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (177)
259

>  <Formula> (177)
C5H10ClNO3

>  <MolWeight> (177)
167.5908

>  <Item Name> (177)
5-Aminolevulinic acid hydrochloride

>  <Catalog Number> (177)
S2553

>  <Synonyms> (177)
Levulan, ALA

>  <Target> (177)
Others

>  <Form> (177)
Hydrochloride

>  <URL> (177)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

>  <CAS Number> (177)
5451-09-2

>  <ALogP> (177)
-3.318

>  <HBA_Count> (177)
2

>  <HBD_Count> (177)
1

>  <Num_RotatableBonds> (177)
4

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/05111810312D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.1915    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8246    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4039    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6121    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8203    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6617    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.0823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7196    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5072    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2990    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0878    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6878    3.4964    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
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 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 18  1  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 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 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (178)
261

>  <Formula> (178)
C24H35Cl2N3O4

>  <MolWeight> (178)
500.4584

>  <Item Name> (178)
Ranolazine dihydrochloride

>  <Catalog Number> (178)
S1425

>  <Synonyms> (178)
RS 43285-193, RS-43285, Ranexa, renolazine

>  <Target> (178)
Calcium Channel

>  <Form> (178)
Dihydrochloride

>  <URL> (178)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

>  <CAS Number> (178)
95635-56-6

>  <ALogP> (178)
3.755

>  <HBA_Count> (178)
3

>  <HBD_Count> (178)
2

>  <Num_RotatableBonds> (178)
9

$$$$
Repaglinide.cdx
csChFnd80/05111810312D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (179)
262

>  <Formula> (179)
C27H36N2O4

>  <MolWeight> (179)
452.58574

>  <Item Name> (179)
Repaglinide

>  <Catalog Number> (179)
S1426

>  <Synonyms> (179)
Prandin, GlucoNorm, NovoNorm

>  <Target> (179)
Potassium Channel

>  <Form> (179)
Free Base

>  <URL> (179)
http://www.selleckchem.com/products/Repaglinide.html

>  <CAS Number> (179)
135062-02-1

>  <ALogP> (179)
5.307

>  <HBA_Count> (179)
3

>  <HBD_Count> (179)
1

>  <Num_RotatableBonds> (179)
10

$$$$
Rolipram.cdx
csChFnd80/05111810312D

 20 22  0  0  0  0  0  0  0  0999 V2000
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 13  7  1  0  0  0  0
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 17  9  1  0  0  0  0
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  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (180)
263

>  <Formula> (180)
C16H21NO3

>  <MolWeight> (180)
275.34284

>  <Item Name> (180)
Rolipram

>  <Catalog Number> (180)
S1430

>  <Synonyms> (180)
N/A

>  <Target> (180)
PDE

>  <Form> (180)
Free Base

>  <URL> (180)
http://www.selleckchem.com/products/Rolipram.html

>  <CAS Number> (180)
61413-54-5

>  <ALogP> (180)
2.349

>  <HBA_Count> (180)
3

>  <HBD_Count> (180)
1

>  <Num_RotatableBonds> (180)
4

$$$$

csChFnd80/05111810312D

 28 28  0  0  0  0  0  0  0  0999 V2000
    7.6498   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0832   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -6.5262    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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  6  1  1  0  0  0  0
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  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
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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  1 15  1  0  0  0  0
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 25 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (181)
265

>  <Formula> (181)
C18H27N3O6S

>  <MolWeight> (181)
413.48848

>  <Item Name> (181)
Sumatriptan succinate

>  <Catalog Number> (181)
S1432

>  <Synonyms> (181)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (181)
5-HT Receptor

>  <Form> (181)
Succinate

>  <URL> (181)
http://www.selleckchem.com/products/Sumatriptan-succinate.html

>  <CAS Number> (181)
103628-48-4

>  <ALogP> (181)
-1.958

>  <HBA_Count> (181)
4

>  <HBD_Count> (181)
2

>  <Num_RotatableBonds> (181)
9

$$$$
Tianeptine sodium salt.cdx
csChFnd80/05111810312D

 30 31  0  0  0  0  0  0  0  0999 V2000
    7.8404   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8404    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    8.4457    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2998    8.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9073   10.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9349   11.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0885    7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4846    7.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920    8.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034   10.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 11  5  2  0  0  0  0
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 17 18  2  0  0  0  0
 18  2  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (182)
266

>  <Formula> (182)
C21H24ClN2NaO4S

>  <MolWeight> (182)
458.93403

>  <Item Name> (182)
Tianeptine sodium

>  <Catalog Number> (182)
S1436

>  <Synonyms> (182)
Stablon, Coaxil, Tatinol

>  <Target> (182)
5-HT Receptor

>  <Form> (182)
Sodium Salt

>  <URL> (182)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

>  <CAS Number> (182)
30123-17-2

>  <ALogP> (182)
2.453

>  <HBA_Count> (182)
2

>  <HBD_Count> (182)
1

>  <Num_RotatableBonds> (182)
8

$$$$
Topiramate.cdx
csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (183)
267

>  <Formula> (183)
C12H21NO8S

>  <MolWeight> (183)
339.36204

>  <Item Name> (183)
Topiramate

>  <Catalog Number> (183)
S1438

>  <Synonyms> (183)
Topamax

>  <Target> (183)
Carbonic Anhydrase

>  <Form> (183)
Free Base

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

>  <CAS Number> (183)
97240-79-4

>  <ALogP> (183)
-1.932

>  <HBA_Count> (183)
6

>  <HBD_Count> (183)
1

>  <Num_RotatableBonds> (183)
3

$$$$
Tranilast.cdx
csChFnd80/05111810312D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3073    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5122    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    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
  5  7  1  0  0  0  0
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  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
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 13 14  1  0  0  0  0
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  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (184)
268

>  <Formula> (184)
C18H17NO5

>  <MolWeight> (184)
327.33128

>  <Item Name> (184)
Tranilast (SB 252218)

>  <Catalog Number> (184)
S1439

>  <Synonyms> (184)
Rizaben, MK 341, Tranpro

>  <Target> (184)
Immunology & Inflammation related

>  <Form> (184)
Free Base

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

>  <CAS Number> (184)
53902-12-8
53902-12-8

>  <ALogP> (184)
2.679

>  <HBA_Count> (184)
4

>  <HBD_Count> (184)
1

>  <Num_RotatableBonds> (184)
6

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/05111810312D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.0115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4322    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0157    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0653    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2358    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (185)
269

>  <Formula> (185)
C17H28ClNO2

>  <MolWeight> (185)
313.86272

>  <Item Name> (185)
Venlafaxine HCl

>  <Catalog Number> (185)
S1441

>  <Synonyms> (185)
Effexor, Efexor

>  <Target> (185)
5-HT Receptor

>  <Form> (185)
Hydrochloride

>  <URL> (185)
http://www.selleckchem.com/products/Venlafaxine-hydrochloride.html

>  <CAS Number> (185)
99300-78-4

>  <ALogP> (185)
3.404

>  <HBA_Count> (185)
1

>  <HBD_Count> (185)
0

>  <Num_RotatableBonds> (185)
5

$$$$
Voriconazole.cdx
csChFnd80/05111810312D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.8413    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 10 12  1  1  0  0  0
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M  END
>  <Mol_ID> (186)
270

>  <Formula> (186)
C16H14F3N5O

>  <MolWeight> (186)
349.3104696

>  <Item Name> (186)
Voriconazole

>  <Catalog Number> (186)
S1442

>  <Synonyms> (186)
Vfend

>  <Target> (186)
P450

>  <Form> (186)
Free Base

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

>  <CAS Number> (186)
137234-62-9

>  <ALogP> (186)
2.071

>  <HBA_Count> (186)
4

>  <HBD_Count> (186)
0

>  <Num_RotatableBonds> (186)
5

$$$$
Zileuton.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (187)
271

>  <Formula> (187)
C11H12N2O2S

>  <MolWeight> (187)
236.29018

>  <Item Name> (187)
Zileuton

>  <Catalog Number> (187)
S1443

>  <Synonyms> (187)
ZYFLO

>  <Target> (187)
Lipoxygenase

>  <Form> (187)
Free Base

>  <URL> (187)
http://www.selleckchem.com/products/Zileuton.html

>  <CAS Number> (187)
111406-87-2

>  <ALogP> (187)
2.184

>  <HBA_Count> (187)
1

>  <HBD_Count> (187)
1

>  <Num_RotatableBonds> (187)
2

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/05111810312D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (188)
272

>  <Formula> (188)
C21H22Cl2N4OS

>  <MolWeight> (188)
449.39658

>  <Item Name> (188)
Ziprasidone hydrochloride

>  <Catalog Number> (188)
S1444

>  <Synonyms> (188)
Geodon, Zeldox

>  <Target> (188)
5-HT Receptor,Dopamine Receptor

>  <Form> (188)
Hydrochloride

>  <URL> (188)
http://www.selleckchem.com/products/Ziprasidone-hydrochloride.html

>  <CAS Number> (188)
122883-93-6

>  <ALogP> (188)
4.641

>  <HBA_Count> (188)
2

>  <HBD_Count> (188)
1

>  <Num_RotatableBonds> (188)
4

$$$$
Zonisamide.cdx
csChFnd80/05111810312D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (189)
273

>  <Formula> (189)
C8H8N2O3S

>  <MolWeight> (189)
212.22572

>  <Item Name> (189)
Zonisamide

>  <Catalog Number> (189)
S1445

>  <Synonyms> (189)
Zonegran

>  <Target> (189)
Sodium Channel

>  <Form> (189)
Free Base

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

>  <CAS Number> (189)
68291-97-4

>  <ALogP> (189)
0.411

>  <HBA_Count> (189)
4

>  <HBD_Count> (189)
1

>  <Num_RotatableBonds> (189)
2

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (190)
275

>  <Formula> (190)
C30H33ClN4O2

>  <MolWeight> (190)
517.06162

>  <Item Name> (190)
Ispinesib (SB-715992)

>  <Catalog Number> (190)
S1452

>  <Synonyms> (190)
N/A

>  <Target> (190)
Kinesin

>  <Form> (190)
Free Base

>  <URL> (190)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (190)
336113-53-2

>  <ALogP> (190)
5.259

>  <HBA_Count> (190)
3

>  <HBD_Count> (190)
1

>  <Num_RotatableBonds> (190)
9

$$$$
SB207499.cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (191)
278

>  <Formula> (191)
C20H25NO4

>  <MolWeight> (191)
343.4168

>  <Item Name> (191)
Cilomilast (SB-207499)

>  <Catalog Number> (191)
S1455

>  <Synonyms> (191)
N/A

>  <Target> (191)
PDE

>  <Form> (191)
Free Base

>  <URL> (191)
http://www.selleckchem.com/products/Cilomilast(SB-207499).html

>  <CAS Number> (191)
153259-65-5

>  <ALogP> (191)
4.174

>  <HBA_Count> (191)
3

>  <HBD_Count> (191)
0

>  <Num_RotatableBonds> (191)
5

$$$$
untitled.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (192)
279

>  <Formula> (192)
C19H16N6O4S

>  <MolWeight> (192)
424.43314

>  <Item Name> (192)
Zibotentan (ZD4054)

>  <Catalog Number> (192)
S1456

>  <Synonyms> (192)
N/A

>  <Target> (192)
ETA Receptor

>  <Form> (192)
Free Base

>  <URL> (192)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

>  <CAS Number> (192)
186497-07-4

>  <ALogP> (192)
1.456

>  <HBA_Count> (192)
9

>  <HBD_Count> (192)
1

>  <Num_RotatableBonds> (192)
6

$$$$
FG-4592.cdx
csChFnd80/05111810312D

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 10  2  1  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (193)
282

>  <Formula> (193)
C19H16N2O5

>  <MolWeight> (193)
352.34074

>  <Item Name> (193)
Roxadustat (FG-4592)

>  <Catalog Number> (193)
S1007

>  <Synonyms> (193)
N/A

>  <Target> (193)
HIF

>  <Form> (193)
Free Base

>  <URL> (193)
http://www.selleckchem.com/products/fg-4592.html

>  <CAS Number> (193)
808118-40-3

>  <ALogP> (193)
2.306

>  <HBA_Count> (193)
4

>  <HBD_Count> (193)
2

>  <Num_RotatableBonds> (193)
5

$$$$
Marbofloxacin.cdx
csChFnd80/05111810312D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
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M  END
>  <Mol_ID> (194)
283

>  <Formula> (194)
C17H19FN4O4

>  <MolWeight> (194)
362.3555632

>  <Item Name> (194)
Marbofloxacin

>  <Catalog Number> (194)
S1464

>  <Synonyms> (194)
Marbocyl, Zeniquin

>  <Target> (194)
Topoisomerase

>  <Form> (194)
Free Base

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

>  <CAS Number> (194)
115550-35-1

>  <ALogP> (194)
-2.038

>  <HBA_Count> (194)
3

>  <HBD_Count> (194)
0

>  <Num_RotatableBonds> (194)
2

$$$$
Doxercalciferol.cdx
csChFnd80/05111810312D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (195)
284

>  <Formula> (195)
C28H44O2

>  <MolWeight> (195)
412.64776

>  <Item Name> (195)
Doxercalciferol (Hectorol)

>  <Catalog Number> (195)
S1467

>  <Synonyms> (195)
Hectorol

>  <Target> (195)
Vitamin

>  <Form> (195)
Free Base

>  <URL> (195)
http://www.selleckchem.com/products/Doxercalciferol(Hectorol).html

>  <CAS Number> (195)
54573-75-0

>  <ALogP> (195)
6.337

>  <HBA_Count> (195)
0

>  <HBD_Count> (195)
2

>  <Num_RotatableBonds> (195)
5

$$$$
Alfacalcidol.cdx
csChFnd80/05111810312D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (196)
285

>  <Formula> (196)
C27H44O2

>  <MolWeight> (196)
400.63706

>  <Item Name> (196)
Alfacalcidol

>  <Catalog Number> (196)
S1468

>  <Synonyms> (196)
Alpha D3, Etalpha

>  <Target> (196)
Vitamin

>  <Form> (196)
Free Base

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

>  <CAS Number> (196)
41294-56-8

>  <ALogP> (196)
6.53

>  <HBA_Count> (196)
0

>  <HBD_Count> (196)
2

>  <Num_RotatableBonds> (196)
6

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/05111810312D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (197)
286

>  <Formula> (197)
C21H25ClFN3O4

>  <MolWeight> (197)
437.8923032

>  <Item Name> (197)
Moxifloxacin hydrochloride

>  <Catalog Number> (197)
S1465

>  <Synonyms> (197)
Avelox, Avalox

>  <Target> (197)
Topoisomerase

>  <Form> (197)
Hydrochloride

>  <URL> (197)
http://www.selleckchem.com/products/Moxifloxacin.html

>  <CAS Number> (197)
186826-86-8

>  <ALogP> (197)
-0.32

>  <HBA_Count> (197)
3

>  <HBD_Count> (197)
1

>  <Num_RotatableBonds> (197)
4

$$$$
TSU-68 (SU6668).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (198)
288

>  <Formula> (198)
C18H18N2O3

>  <MolWeight> (198)
310.34712

>  <Item Name> (198)
TSU-68 (SU6668, Orantinib)

>  <Catalog Number> (198)
S1470

>  <Synonyms> (198)
SU6668

>  <Target> (198)
VEGFR, PDGFR , FGFR

>  <Form> (198)
Free Base

>  <URL> (198)
http://www.selleckchem.com/products/TSU-68(SU6668).html

>  <CAS Number> (198)
252916-29-3

>  <ALogP> (198)
2.868

>  <HBA_Count> (198)
2

>  <HBD_Count> (198)
2

>  <Num_RotatableBonds> (198)
4

$$$$
FCE28073.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (199)
289

>  <Formula> (199)
C18H23FN2O5S

>  <MolWeight> (199)
398.4490232

>  <Item Name> (199)
Safinamide Mesylate (FCE28073)

>  <Catalog Number> (199)
S1472

>  <Synonyms> (199)
FCE-28073(R-isomer), PNU-151774E, NW-1015

>  <Target> (199)
MAO

>  <Form> (199)
Mesylate

>  <URL> (199)
http://www.selleckchem.com/products/Safinamide-mesilate.html

>  <CAS Number> (199)
202825-46-5

>  <ALogP> (199)
2.064

>  <HBA_Count> (199)
2

>  <HBD_Count> (199)
2

>  <Num_RotatableBonds> (199)
7

$$$$
AS-703026.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (200)
291

>  <Formula> (200)
C15H15FIN3O3

>  <MolWeight> (200)
431.2007732

>  <Item Name> (200)
Pimasertib (AS-703026)

>  <Catalog Number> (200)
S1475

>  <Synonyms> (200)
N/A

>  <Target> (200)
MEK

>  <Form> (200)
Free Base

>  <URL> (200)
http://www.selleckchem.com/products/AS703026.html

>  <CAS Number> (200)
1236699-92-5

>  <ALogP> (200)
1.171

>  <HBA_Count> (200)
2

>  <HBD_Count> (200)
4

>  <Num_RotatableBonds> (200)
6

$$$$
VX-222.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (201)
293

>  <Formula> (201)
C25H35NO4S

>  <MolWeight> (201)
445.6147

>  <Item Name> (201)
VX-222 (VCH-222, Lomibuvir)

>  <Catalog Number> (201)
S1480

>  <Synonyms> (201)
VCH222

>  <Target> (201)
HCV Protease

>  <Form> (201)
Free Base

>  <URL> (201)
http://www.selleckchem.com/products/VX-222.html

>  <CAS Number> (201)
1026785-55-6

>  <ALogP> (201)
6.021

>  <HBA_Count> (201)
2

>  <HBD_Count> (201)
1

>  <Num_RotatableBonds> (201)
6

$$$$
LY-335979.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (202)
294

>  <Formula> (202)
C32H34Cl3F2N3O2

>  <MolWeight> (202)
636.9870664

>  <Item Name> (202)
LY335979 (Zosuquidar trihydrochloride)

>  <Catalog Number> (202)
S1481

>  <Synonyms> (202)
RS-33295-198

>  <Target> (202)
P-gp

>  <Form> (202)
Trihydrochloride

>  <URL> (202)
http://www.selleckchem.com/products/LY335979.html

>  <CAS Number> (202)
167465-36-3

>  <ALogP> (202)
5.845

>  <HBA_Count> (202)
2

>  <HBD_Count> (202)
1

>  <Num_RotatableBonds> (202)
6

$$$$
BMS-790052.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (203)
295

>  <Formula> (203)
C40H50N8O6

>  <MolWeight> (203)
738.875

>  <Item Name> (203)
Daclatasvir (BMS-790052)

>  <Catalog Number> (203)
S1482

>  <Synonyms> (203)
N/A

>  <Target> (203)
HCV Protease

>  <Form> (203)
Free Base

>  <URL> (203)
http://www.selleckchem.com/products/BMS-790052.html

>  <CAS Number> (203)
1009119-64-5

>  <ALogP> (203)
5.048

>  <HBA_Count> (203)
8

>  <HBD_Count> (203)
4

>  <Num_RotatableBonds> (203)
13

$$$$
Iloperidone.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (204)
296

>  <Formula> (204)
C24H27FN2O4

>  <MolWeight> (204)
426.4805832

>  <Item Name> (204)
Iloperidone (Fanapt)

>  <Catalog Number> (204)
S1483

>  <Synonyms> (204)
Fanapta, Zomaril

>  <Target> (204)
5-HT Receptor

>  <Form> (204)
Free Base

>  <URL> (204)
http://www.selleckchem.com/products/Iloperidone(Fanapt).html

>  <CAS Number> (204)
133454-47-4

>  <ALogP> (204)
4.016

>  <HBA_Count> (204)
5

>  <HBD_Count> (204)
0

>  <Num_RotatableBonds> (204)
8

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/05111810312D

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    6.0496    3.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (205)
301

>  <Formula> (205)
C17H26ClN3O2S

>  <MolWeight> (205)
371.92524

>  <Item Name> (205)
Naratriptan HCl

>  <Catalog Number> (205)
S1488

>  <Synonyms> (205)
Amerge, Naramig

>  <Target> (205)
5-HT Receptor

>  <Form> (205)
Hydrochloride

>  <URL> (205)
http://www.selleckchem.com/products/Naratriptan(Amerge).html

>  <CAS Number> (205)
143388-64-1

>  <ALogP> (205)
2.435

>  <HBA_Count> (205)
2

>  <HBD_Count> (205)
2

>  <Num_RotatableBonds> (205)
5

$$$$
AP24534.cdx
csChFnd80/05111810312D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (206)
303

>  <Formula> (206)
C29H27F3N6O

>  <MolWeight> (206)
532.5594896

>  <Item Name> (206)
Ponatinib (AP24534)

>  <Catalog Number> (206)
S1490

>  <Synonyms> (206)
N/A

>  <Target> (206)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (206)
Free Base

>  <URL> (206)
http://www.selleckchem.com/products/AP24534.html

>  <CAS Number> (206)
943319-70-8

>  <ALogP> (206)
4.884

>  <HBA_Count> (206)
3

>  <HBD_Count> (206)
1

>  <Num_RotatableBonds> (206)
7

$$$$
LY2228820.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (207)
304

>  <Formula> (207)
C26H37FN6O6S2

>  <MolWeight> (207)
612.7369832

>  <Item Name> (207)
LY2228820

>  <Catalog Number> (207)
S1494

>  <Synonyms> (207)
N/A

>  <Target> (207)
p38 MAPK

>  <Form> (207)
Mesylate

>  <URL> (207)
http://www.selleckchem.com/products/LY2228820.html

>  <CAS Number> (207)
862507-23-1

>  <ALogP> (207)
5.117

>  <HBA_Count> (207)
3

>  <HBD_Count> (207)
2

>  <Num_RotatableBonds> (207)
5

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (208)
305

>  <Formula> (208)
C23H31NO7

>  <MolWeight> (208)
433.49474

>  <Item Name> (208)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (208)
S1501

>  <Synonyms> (208)
CellCept, RS 61443, TM-MMF

>  <Target> (208)
Dehydrogenase

>  <Form> (208)
Free Base

>  <URL> (208)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (208)
128794-94-5

>  <ALogP> (208)
3.209

>  <HBA_Count> (208)
6

>  <HBD_Count> (208)
1

>  <Num_RotatableBonds> (208)
10

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/05111810312D

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 13  5  1  0  0  0  0
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M  END
>  <Mol_ID> (209)
306

>  <Formula> (209)
C10H14N4O4

>  <MolWeight> (209)
254.24256

>  <Item Name> (209)
Dyphylline (Dilor)

>  <Catalog Number> (209)
S1504

>  <Synonyms> (209)
Neothylline, Lufyllin, diprophylline

>  <Target> (209)
PDE

>  <Form> (209)
Free Base

>  <URL> (209)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

>  <CAS Number> (209)
479-18-5

>  <ALogP> (209)
-1.151

>  <HBA_Count> (209)
3

>  <HBD_Count> (209)
2

>  <Num_RotatableBonds> (209)
3

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/05111810312D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (210)
307

>  <Formula> (210)
C13H17N5O8S2

>  <MolWeight> (210)
435.43278

>  <Item Name> (210)
Aztreonam (Azactam, Cayston)

>  <Catalog Number> (210)
S1505

>  <Synonyms> (210)
Monobactam, SQ 26776, Squibb 26776

>  <Target> (210)
Antifection

>  <Form> (210)
Free Base

>  <URL> (210)
http://www.selleckchem.com/products/Aztreonam(Azactam).html

>  <CAS Number> (210)
78110-38-0

>  <ALogP> (210)
-1.035

>  <HBA_Count> (210)
6

>  <HBD_Count> (210)
2

>  <Num_RotatableBonds> (210)
7

$$$$
CIALIS (tadalafil).cdx
csChFnd80/05111810312D

 30 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (211)
308

>  <Formula> (211)
C22H19N3O4

>  <MolWeight> (211)
389.40396

>  <Item Name> (211)
Tadalafil (Cialis)

>  <Catalog Number> (211)
S1512

>  <Synonyms> (211)
IC 351

>  <Target> (211)
PDE

>  <Form> (211)
Free Base

>  <URL> (211)
http://www.selleckchem.com/products/Tadalafil(Cialis).html

>  <CAS Number> (211)
171596-29-5

>  <ALogP> (211)
2.183

>  <HBA_Count> (211)
4

>  <HBD_Count> (211)
1

>  <Num_RotatableBonds> (211)
1

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (212)
309

>  <Formula> (212)
C62H111N11O12

>  <MolWeight> (212)
1202.61124

>  <Item Name> (212)
Cyclosporine (Neoral)

>  <Catalog Number> (212)
S1514

>  <Synonyms> (212)
Sandimmune, Gengraf, Restasis, Atopica, Sangcya

>  <Target> (212)
phosphatase

>  <Form> (212)
Free Base

>  <URL> (212)
http://www.selleckchem.com/products/Cyclosporine.html

>  <CAS Number> (212)
79217-60-0

>  <ALogP> (212)
4.333

>  <HBA_Count> (212)
11

>  <HBD_Count> (212)
5

>  <Num_RotatableBonds> (212)
15

$$$$
SB 939.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (213)
310

>  <Formula> (213)
C20H30N4O2

>  <MolWeight> (213)
358.4778

>  <Item Name> (213)
SB939 (Pracinostat)

>  <Catalog Number> (213)
S1515

>  <Synonyms> (213)
N/A

>  <Target> (213)
HDAC

>  <Form> (213)
Free Base

>  <URL> (213)
http://www.selleckchem.com/products/SB939.html

>  <CAS Number> (213)
929016-96-6

>  <ALogP> (213)
3.71

>  <HBA_Count> (213)
2

>  <HBD_Count> (213)
1

>  <Num_RotatableBonds> (213)
10

$$$$
XL-765.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (214)
311

>  <Formula> (214)
C31H29N5O6S

>  <MolWeight> (214)
599.65686

>  <Item Name> (214)
XL765

>  <Catalog Number> (214)
S1523

>  <Synonyms> (214)
N/A

>  <Target> (214)
PI3K, mTOR

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/XL765(SAR245409).html#

>  <CAS Number> (214)
1349796-36-6

>  <ALogP> (214)
5.631

>  <HBA_Count> (214)
8

>  <HBD_Count> (214)
3

>  <Num_RotatableBonds> (214)
10

$$$$
AC220.cdx
csChFnd80/05111810312D

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   11.9367    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1525    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0592    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0492    5.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6868    6.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3345    7.1949    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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  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  5 20  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 23  1  0  0  0  0
 26 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 27  2  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (215)
313

>  <Formula> (215)
C29H32N6O4S

>  <MolWeight> (215)
560.66718

>  <Item Name> (215)
Quizartinib (AC220)

>  <Catalog Number> (215)
S1526

>  <Synonyms> (215)
N/A

>  <Target> (215)
Flt

>  <Form> (215)
Free Base

>  <URL> (215)
http://www.selleckchem.com/products/AC-220.html

>  <CAS Number> (215)
950769-58-1

>  <ALogP> (215)
5.064

>  <HBA_Count> (215)
6

>  <HBD_Count> (215)
2

>  <Num_RotatableBonds> (215)
8

$$$$
s4075.cdx
csChFnd80/05111810312D

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    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    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  2  0  0  0  0
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  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
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  8  9  1  0  0  0  0
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 13  8  1  0  0  0  0
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 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (216)
314

>  <Formula> (216)
C10H8N2O2S2Zn

>  <MolWeight> (216)
317.70272

>  <Item Name> (216)
Zinc Pyrithione

>  <Catalog Number> (216)
S4075

>  <Synonyms> (216)
N/A

>  <Target> (216)
Proton Pump

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/zinc-pyrithione.html

>  <CAS Number> (216)
13463-41-7

>  <ALogP> (216)
0.874

>  <HBA_Count> (216)
2

>  <HBD_Count> (216)
0

>  <Num_RotatableBonds> (216)
0

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/05111810312D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.2417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8165    3.2417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1165    4.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2329    3.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4411    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    3.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064    4.2316    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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  2  4  1  0  0  0  0
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  4  6  2  0  0  0  0
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 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (217)
319

>  <Formula> (217)
C15H23ClN2O

>  <MolWeight> (217)
282.80892

>  <Item Name> (217)
Milnacipran HCl

>  <Catalog Number> (217)
S3140

>  <Synonyms> (217)
N/A

>  <Target> (217)
5-HT Receptor

>  <Form> (217)
HCl

>  <URL> (217)
http://www.selleckchem.com/products/milnacipran-hydrochloride.html

>  <CAS Number> (217)
101152-94-7

>  <ALogP> (217)
1.67

>  <HBA_Count> (217)
1

>  <HBD_Count> (217)
1

>  <Num_RotatableBonds> (217)
5

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/05111810312D

 33 36  0  0  0  0  0  0  0  0999 V2000
   11.6251    3.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6903    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9339    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1125    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0474    3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8037    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627    1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3573    4.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814    4.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2029    3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    3.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7482    5.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7239    4.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7081    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6630    1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (218)
320

>  <Formula> (218)
C28H31BrN2O2

>  <MolWeight> (218)
507.46194

>  <Item Name> (218)
Darifenacin HBr

>  <Catalog Number> (218)
S3144

>  <Synonyms> (218)
N/A

>  <Target> (218)
AChR

>  <Form> (218)
HBr

>  <URL> (218)
http://www.selleckchem.com/products/darifenacin-hydrobromide.html

>  <CAS Number> (218)
133099-07-7

>  <ALogP> (218)
5.048

>  <HBA_Count> (218)
2

>  <HBD_Count> (218)
1

>  <Num_RotatableBonds> (218)
7

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/05111810312D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (219)
321

>  <Formula> (219)
C16H22ClN3

>  <MolWeight> (219)
291.81898

>  <Item Name> (219)
Tripelennamine HCl

>  <Catalog Number> (219)
S3146

>  <Synonyms> (219)
N/A

>  <Target> (219)
Histamine Receptor

>  <Form> (219)
HCl

>  <URL> (219)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

>  <CAS Number> (219)
154-69-8

>  <ALogP> (219)
3.484

>  <HBA_Count> (219)
1

>  <HBD_Count> (219)
0

>  <Num_RotatableBonds> (219)
6

$$$$
Febuxostat.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (220)
326

>  <Formula> (220)
C16H16N2O3S

>  <MolWeight> (220)
316.37484

>  <Item Name> (220)
Febuxostat (Uloric)

>  <Catalog Number> (220)
S1547

>  <Synonyms> (220)
Adenuric

>  <Target> (220)
Others

>  <Form> (220)
Free Base

>  <URL> (220)
http://www.selleckchem.com/products/Febuxostat(Uloric).html

>  <CAS Number> (220)
144060-53-7

>  <ALogP> (220)
3.468

>  <HBA_Count> (220)
3

>  <HBD_Count> (220)
0

>  <Num_RotatableBonds> (220)
5

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (221)
327

>  <Formula> (221)
C21H25ClO6

>  <MolWeight> (221)
408.8726

>  <Item Name> (221)
Dapagliflozin

>  <Catalog Number> (221)
S1548

>  <Synonyms> (221)
BMS-512148

>  <Target> (221)
SGLT

>  <Form> (221)
Free Base

>  <URL> (221)
http://www.selleckchem.com/products/Dapagliflozin.html

>  <CAS Number> (221)
461432-26-8

>  <ALogP> (221)
2.409

>  <HBA_Count> (221)
2

>  <HBD_Count> (221)
4

>  <Num_RotatableBonds> (221)
6

$$$$
Pimobendan.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (222)
328

>  <Formula> (222)
C19H18N4O2

>  <MolWeight> (222)
334.37182

>  <Item Name> (222)
Pimobendan (Vetmedin)

>  <Catalog Number> (222)
S1550

>  <Synonyms> (222)
Acardi, pimobendane

>  <Target> (222)
PDE

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

>  <CAS Number> (222)
74150-27-9

>  <ALogP> (222)
2.936

>  <HBA_Count> (222)
4

>  <HBD_Count> (222)
2

>  <Num_RotatableBonds> (222)
3

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (223)
329

>  <Formula> (223)
C47H73NO17

>  <MolWeight> (223)
924.07902

>  <Item Name> (223)
Amphotericin B

>  <Catalog Number> (223)
S1636

>  <Synonyms> (223)
N/A

>  <Target> (223)
Antifection

>  <Form> (223)
Free Base

>  <URL> (223)
http://www.selleckchem.com/products/Amphotericin-B(Abelcet).

>  <CAS Number> (223)
1397-89-3

>  <ALogP> (223)
-2.617

>  <HBA_Count> (223)
6

>  <HBD_Count> (223)
10

>  <Num_RotatableBonds> (223)
3

$$$$
Azelastine hydrochloride.cdx
csChFnd80/05111810312D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (224)
330

>  <Formula> (224)
C22H25Cl2N3O

>  <MolWeight> (224)
418.3594

>  <Item Name> (224)
Azelastine hydrochloride (Astelin)

>  <Catalog Number> (224)
S2552

>  <Synonyms> (224)
Allergodil, Rhinolast, Astelin, Optilas, Optivar

>  <Target> (224)
Histamine Receptor

>  <Form> (224)
Hydrochloride

>  <URL> (224)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

>  <CAS Number> (224)
79307-93-0

>  <ALogP> (224)
4.476

>  <HBA_Count> (224)
2

>  <HBD_Count> (224)
0

>  <Num_RotatableBonds> (224)
3

$$$$
Clarithromycin.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (225)
331

>  <Formula> (225)
C38H69NO13

>  <MolWeight> (225)
747.95336

>  <Item Name> (225)
Clarithromycin (Biaxin, Klacid)

>  <Catalog Number> (225)
S2555

>  <Synonyms> (225)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari

>  <Target> (225)
P450

>  <Form> (225)
Free Base

>  <URL> (225)
http://www.selleckchem.com/products/clarithromycin.html

>  <CAS Number> (225)
81103-11-9

>  <ALogP> (225)
2.2

>  <HBA_Count> (225)
9

>  <HBD_Count> (225)
3

>  <Num_RotatableBonds> (225)
8

$$$$
EX527.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (226)
333

>  <Formula> (226)
C13H13ClN2O

>  <MolWeight> (226)
248.70812

>  <Item Name> (226)
EX 527

>  <Catalog Number> (226)
S1541

>  <Synonyms> (226)
SEN0014196

>  <Target> (226)
Sirtuin

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/EX-527.html

>  <CAS Number> (226)
49843-98-3

>  <ALogP> (226)
3.149

>  <HBA_Count> (226)
1

>  <HBD_Count> (226)
2

>  <Num_RotatableBonds> (226)
1

$$$$
VX-809.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (227)
338

>  <Formula> (227)
C24H18F2N2O5

>  <MolWeight> (227)
452.4069264

>  <Item Name> (227)
VX-809 (Lumacaftor)

>  <Catalog Number> (227)
S1565

>  <Synonyms> (227)
N/A

>  <Target> (227)
CFTR

>  <Form> (227)
Free Base

>  <URL> (227)
http://www.selleckchem.com/products/VX-809.html

>  <CAS Number> (227)
936727-05-8

>  <ALogP> (227)
6.411

>  <HBA_Count> (227)
5

>  <HBD_Count> (227)
1

>  <Num_RotatableBonds> (227)
5

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (228)
339

>  <Formula> (228)
C13H11N3O4

>  <MolWeight> (228)
273.24414

>  <Item Name> (228)
Pomalidomide

>  <Catalog Number> (228)
S1567

>  <Synonyms> (228)
CC-4047

>  <Target> (228)
TNF-alpha, COX

>  <Form> (228)
Free Base

>  <URL> (228)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

>  <CAS Number> (228)
19171-19-8

>  <ALogP> (228)
-0.65

>  <HBA_Count> (228)
4

>  <HBD_Count> (228)
2

>  <Num_RotatableBonds> (228)
1

$$$$
AVAGE (tazarotene).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (229)
341

>  <Formula> (229)
C21H21NO2S

>  <MolWeight> (229)
351.46194

>  <Item Name> (229)
Tazarotene (Avage)

>  <Catalog Number> (229)
S1569

>  <Synonyms> (229)
Tazorac, Avage, Zora

>  <Target> (229)
Retinoid Receptor
Retinoid Receptor

>  <Form> (229)
Free Base

>  <URL> (229)
http://www.selleckchem.com/products/Tazarotene(Avage).html

>  <CAS Number> (229)
118292-40-3

>  <ALogP> (229)
4.951

>  <HBA_Count> (229)
3

>  <HBD_Count> (229)
0

>  <Num_RotatableBonds> (229)
5

$$$$
Fasudil HCl.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (230)
344

>  <Formula> (230)
C14H18ClN3O2S

>  <MolWeight> (230)
327.82962

>  <Item Name> (230)
Fasudil HCl (HA-1077)

>  <Catalog Number> (230)
S1573

>  <Synonyms> (230)
AT-877

>  <Target> (230)
ROCK

>  <Form> (230)
Hydrochloride

>  <URL> (230)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

>  <CAS Number> (230)
105628-07-7

>  <ALogP> (230)
0.57

>  <HBA_Count> (230)
3

>  <HBD_Count> (230)
1

>  <Num_RotatableBonds> (230)
2

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (231)
345

>  <Formula> (231)
C31H37N5O3

>  <MolWeight> (231)
527.65718

>  <Item Name> (231)
BIRB 796 (Doramapimod)

>  <Catalog Number> (231)
S1574

>  <Synonyms> (231)
N/A

>  <Target> (231)
p38 MAPK

>  <Form> (231)
Free Base

>  <URL> (231)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (231)
285983-48-4

>  <ALogP> (231)
5.907

>  <HBA_Count> (231)
4

>  <HBD_Count> (231)
2

>  <Num_RotatableBonds> (231)
8

$$$$
Candesartan.cdx
csChFnd80/05111810312D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (232)
348

>  <Formula> (232)
C24H20N6O3

>  <MolWeight> (232)
440.454

>  <Item Name> (232)
Candesartan (Atacand)

>  <Catalog Number> (232)
S1578

>  <Synonyms> (232)
Atacand, Blopress, Amias, Ratacand

>  <Target> (232)
RAAS

>  <Form> (232)
Free Base

>  <URL> (232)
http://www.selleckchem.com/products/Candesartan(Atacand).html

>  <CAS Number> (232)
139481-59-7

>  <ALogP> (232)
4.626

>  <HBA_Count> (232)
6

>  <HBD_Count> (232)
1

>  <Num_RotatableBonds> (232)
7

$$$$
Altrenogest.cdx
csChFnd80/05111810312D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (233)
349

>  <Formula> (233)
C21H26O2

>  <MolWeight> (233)
310.42994

>  <Item Name> (233)
Altrenogest

>  <Catalog Number> (233)
S3167

>  <Synonyms> (233)
N/A

>  <Target> (233)
Estrogen/progestogen Receptor

>  <Form> (233)
Free Base

>  <URL> (233)
http://www.selleckchem.com/products/altrenogest.html

>  <CAS Number> (233)
850-52-2

>  <ALogP> (233)
3.561

>  <HBA_Count> (233)
1

>  <HBD_Count> (233)
0

>  <Num_RotatableBonds> (233)
2

$$$$
Apixaban.cdx
csChFnd80/05111810312D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (234)
350

>  <Formula> (234)
C25H25N5O4

>  <MolWeight> (234)
459.4971

>  <Item Name> (234)
Apixaban

>  <Catalog Number> (234)
S1593

>  <Synonyms> (234)
N/A

>  <Target> (234)
Factor Xa

>  <Form> (234)
Free Base

>  <URL> (234)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (234)
503612-47-3

>  <ALogP> (234)
2.865

>  <HBA_Count> (234)
5

>  <HBD_Count> (234)
1

>  <Num_RotatableBonds> (234)
5

$$$$
Semagacestat.cdx
csChFnd80/05111810312D

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361.43538

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Semagacestat (LY450139)

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S1594

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LY-450139, LY450139

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Gamma-secretase

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Free Base

>  <URL> (235)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

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425386-60-3

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0.632

>  <HBA_Count> (235)
3

>  <HBD_Count> (235)
3

>  <Num_RotatableBonds> (235)
5

$$$$
Reserpine.cdx
csChFnd80/05111810312D

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352

>  <Formula> (236)
C33H40N2O9

>  <MolWeight> (236)
608.6787

>  <Item Name> (236)
Reserpine

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S1601

>  <Synonyms> (236)
N/A

>  <Target> (236)
Others

>  <Form> (236)
Free Base

>  <URL> (236)
http://www.selleckchem.com/products/Reserpine.html

>  <CAS Number> (236)
50-55-5

>  <ALogP> (236)
4.242

>  <HBA_Count> (236)
9

>  <HBD_Count> (236)
1

>  <Num_RotatableBonds> (236)
10

$$$$
Furosemide.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (237)
354

>  <Formula> (237)
C12H11ClN2O5S

>  <MolWeight> (237)
330.74414

>  <Item Name> (237)
Furosemide (Lasix)

>  <Catalog Number> (237)
S1603

>  <Synonyms> (237)
Lasix, Frusemide

>  <Target> (237)
Sodium Channel

>  <Form> (237)
Free Base

>  <URL> (237)
http://www.selleckchem.com/products/Furosemide(Lasix).html

>  <CAS Number> (237)
54-31-9

>  <ALogP> (237)
1.403

>  <HBA_Count> (237)
4

>  <HBD_Count> (237)
2

>  <Num_RotatableBonds> (237)
5

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/05111810312D

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>  <Mol_ID> (238)
355

>  <Formula> (238)
C14H13N5O5S2

>  <MolWeight> (238)
395.41352

>  <Item Name> (238)
Cefdinir (Omnicef)

>  <Catalog Number> (238)
S1605

>  <Synonyms> (238)
FK-482, BMY-28488, PD 134393, CI-983

>  <Target> (238)
Antifection

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

>  <CAS Number> (238)
91832-40-5

>  <ALogP> (238)
-0.172

>  <HBA_Count> (238)
5

>  <HBD_Count> (238)
2

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5

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/05111810312D

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    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 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
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 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
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 19 14  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (239)
356

>  <Formula> (239)
C22H17ClN2

>  <MolWeight> (239)
344.83678

>  <Item Name> (239)
Clotrimazole (Canesten)

>  <Catalog Number> (239)
S1606

>  <Synonyms> (239)
Lotrimin, Mycelex, Canesten

>  <Target> (239)
Antifection

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

>  <CAS Number> (239)
23593-75-1

>  <ALogP> (239)
5.222

>  <HBA_Count> (239)
1

>  <HBD_Count> (239)
0

>  <Num_RotatableBonds> (239)
4

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/05111810312D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.2471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3471    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7165    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628    5.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839    5.8061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    2.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0801    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1169    2.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4438    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8269    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9930    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    4.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4179    5.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2054    2.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4137    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9972    1.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  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
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  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
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (240)
357

>  <Formula> (240)
C22H25N5O2

>  <MolWeight> (240)
391.4662

>  <Item Name> (240)
Rizatriptan Benzoate (Maxalt)

>  <Catalog Number> (240)
S1607

>  <Synonyms> (240)
MK-462, Maxalt

>  <Target> (240)
NULL

>  <Form> (240)
Benzoate

>  <URL> (240)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

>  <CAS Number> (240)
145202-66-0

>  <ALogP> (240)
0.492

>  <HBA_Count> (240)
3

>  <HBD_Count> (240)
1

>  <Num_RotatableBonds> (240)
6

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/05111810312D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0664    4.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.7463    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    4.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    0.0000    0.0000 Br  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
  2  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
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (241)
358

>  <Formula> (241)
C9H13BrN2O2

>  <MolWeight> (241)
261.11572

>  <Item Name> (241)
Pyridostigmine Bromide (Mestinon)

>  <Catalog Number> (241)
S1608

>  <Synonyms> (241)
Mestinon, Regonol

>  <Target> (241)
AChR

>  <Form> (241)
Bromide

>  <URL> (241)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

>  <CAS Number> (241)
101-26-8

>  <ALogP> (241)
-1.014

>  <HBA_Count> (241)
2

>  <HBD_Count> (241)
0

>  <Num_RotatableBonds> (241)
2

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/05111810312D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.8326    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.7869    0.0000 S   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  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (242)
359

>  <Formula> (242)
C4H6N2S

>  <MolWeight> (242)
114.16884

>  <Item Name> (242)
Methimazole (Tapazole, Northyx)

>  <Catalog Number> (242)
S1609

>  <Synonyms> (242)
Basolan, Metazolo, Thiamazole

>  <Target> (242)
Others

>  <Form> (242)
Free Base

>  <URL> (242)
http://www.selleckchem.com/products/Methimazole(Tapazole).html

>  <CAS Number> (242)
60-56-0

>  <ALogP> (242)
0.414

>  <HBA_Count> (242)
0

>  <HBD_Count> (242)
1

>  <Num_RotatableBonds> (242)
0

$$$$
METOLAZONE (metolazone).cdx
csChFnd80/05111810312D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1951    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
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
  9 17  1  0  0  0  0
  8 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
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (243)
360

>  <Formula> (243)
C16H16ClN3O3S

>  <MolWeight> (243)
365.83454

>  <Item Name> (243)
Metolazone (Zaroxolyn)

>  <Catalog Number> (243)
S1610

>  <Synonyms> (243)
Mykrox, Zaroxolyn, Diulo

>  <Target> (243)
Others

>  <Form> (243)
Free Base

>  <URL> (243)
http://www.selleckchem.com/products/Metolazone(Zaroxolyn).html

>  <CAS Number> (243)
17560-51-9

>  <ALogP> (243)
2.463

>  <HBA_Count> (243)
3

>  <HBD_Count> (243)
2

>  <Num_RotatableBonds> (243)
2

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/05111810312D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (244)
361

>  <Formula> (244)
C29H35NO2

>  <MolWeight> (244)
429.5937

>  <Item Name> (244)
Mifepristone (Mifeprex)

>  <Catalog Number> (244)
S2606

>  <Synonyms> (244)
RU-486, Mifegyne

>  <Target> (244)
Estrogen/progestogen Receptor

>  <Form> (244)
Free Base

>  <URL> (244)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

>  <CAS Number> (244)
84371-65-3

>  <ALogP> (244)
5.655

>  <HBA_Count> (244)
1

>  <HBD_Count> (244)
0

>  <Num_RotatableBonds> (244)
3

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (245)
362

>  <Formula> (245)
C8H5F3N2OS

>  <MolWeight> (245)
234.1983096

>  <Item Name> (245)
Riluzole (Rilutek)

>  <Catalog Number> (245)
S1614

>  <Synonyms> (245)
PK-26124, RP-54274, Rilutek

>  <Target> (245)
Sodium Channel

>  <Form> (245)
Free Base

>  <URL> (245)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

>  <CAS Number> (245)
1744-22-5

>  <ALogP> (245)
3.828

>  <HBA_Count> (245)
2

>  <HBD_Count> (245)
1

>  <Num_RotatableBonds> (245)
2

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/05111810312D

 30 34  0  0  0  0  0  0  0  0999 V2000
   12.6402    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (246)
363

>  <Formula> (246)
C23H27FN4O2

>  <MolWeight> (246)
410.4844832

>  <Item Name> (246)
Risperidone (Risperdal)

>  <Catalog Number> (246)
S1615

>  <Synonyms> (246)
R 64 766, Risperdal

>  <Target> (246)
5-HT Receptor

>  <Form> (246)
Free Base

>  <URL> (246)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

>  <CAS Number> (246)
106266-06-2

>  <ALogP> (246)
3.317

>  <HBA_Count> (246)
4

>  <HBD_Count> (246)
0

>  <Num_RotatableBonds> (246)
4

$$$$
Artemether.cdx
csChFnd80/05111810312D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (247)
364

>  <Formula> (247)
C16H26O5

>  <MolWeight> (247)
298.37464

>  <Item Name> (247)
Artemether

>  <Catalog Number> (247)
S2264

>  <Synonyms> (247)
SM-224, CGP 56696

>  <Target> (247)
Antifection

>  <Form> (247)
Free Base

>  <URL> (247)
http://www.selleckchem.com/products/Artemether(SM-224).html

>  <CAS Number> (247)
71963-77-4

>  <ALogP> (247)
2.029

>  <HBA_Count> (247)
5

>  <HBD_Count> (247)
0

>  <Num_RotatableBonds> (247)
1

$$$$
SULLA (sulfameter).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (248)
365

>  <Formula> (248)
C11H12N4O3S

>  <MolWeight> (248)
280.30298

>  <Item Name> (248)
Sulfameter (Bayrena)

>  <Catalog Number> (248)
S1618

>  <Synonyms> (248)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid

>  <Target> (248)
DHFR

>  <Form> (248)
Free Base

>  <URL> (248)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

>  <CAS Number> (248)
651-06-9

>  <ALogP> (248)
0.297

>  <HBA_Count> (248)
5

>  <HBD_Count> (248)
2

>  <Num_RotatableBonds> (248)
4

$$$$
Prilocaine.cdx
csChFnd80/05111810312D

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    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (249)
366

>  <Formula> (249)
C13H20N2O

>  <MolWeight> (249)
220.3107

>  <Item Name> (249)
Prilocaine

>  <Catalog Number> (249)
S1619

>  <Synonyms> (249)
N/A

>  <Target> (249)
Sodium Channel

>  <Form> (249)
Free Base

>  <URL> (249)
http://www.selleckchem.com/products/Prilocaine.html

>  <CAS Number> (249)
721-50-6

>  <ALogP> (249)
2.263

>  <HBA_Count> (249)
1

>  <HBD_Count> (249)
2

>  <Num_RotatableBonds> (249)
5

$$$$
FERNISONE (prednisone).cdx
csChFnd80/05111810312D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (250)
367

>  <Formula> (250)
C21H26O5

>  <MolWeight> (250)
358.42814

>  <Item Name> (250)
Prednisone (Adasone)

>  <Catalog Number> (250)
S1622

>  <Synonyms> (250)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (250)
Glucocorticoid Receptor

>  <Form> (250)
Free Base

>  <URL> (250)
http://www.selleckchem.com/products/Prednisone.html

>  <CAS Number> (250)
53-03-2

>  <ALogP> (250)
1.217

>  <HBA_Count> (250)
3

>  <HBD_Count> (250)
1

>  <Num_RotatableBonds> (250)
2

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/05111810312D

 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> (251)
368

>  <Formula> (251)
C5H9NO3S

>  <MolWeight> (251)
163.19486

>  <Item Name> (251)
Acetylcysteine

>  <Catalog Number> (251)
S1623

>  <Synonyms> (251)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (251)
AChR

>  <Form> (251)
Free Base

>  <URL> (251)
http://www.selleckchem.com/products/Acetylcysteine.html

>  <CAS Number> (251)
616-91-1

>  <ALogP> (251)
-0.578

>  <HBA_Count> (251)
2

>  <HBD_Count> (251)
1

>  <Num_RotatableBonds> (251)
3

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/05111810312D

 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> (252)
369

>  <Formula> (252)
C20H24O2

>  <MolWeight> (252)
296.40336

>  <Item Name> (252)
Ethinyl Estradiol

>  <Catalog Number> (252)
S1625

>  <Synonyms> (252)
Ethynylestradiol

>  <Target> (252)
Estrogen/progestogen Receptor

>  <Form> (252)
Free Base

>  <URL> (252)
http://www.selleckchem.com/products/Ethinyl-Estradiol.html

>  <CAS Number> (252)
57-63-6

>  <ALogP> (252)
4.886

>  <HBA_Count> (252)
0

>  <HBD_Count> (252)
1

>  <Num_RotatableBonds> (252)
0

$$$$
Naproxen sodium.cdx
csChFnd80/05111810312D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (253)
370

>  <Formula> (253)
C14H13NaO3

>  <MolWeight> (253)
252.24099

>  <Item Name> (253)
Naproxen Sodium

>  <Catalog Number> (253)
S1626

>  <Synonyms> (253)
Anaprox, Naprelan

>  <Target> (253)
COX

>  <Form> (253)
Sodium Salt

>  <URL> (253)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

>  <CAS Number> (253)
26159-34-2

>  <ALogP> (253)
1.375

>  <HBA_Count> (253)
1

>  <HBD_Count> (253)
0

>  <Num_RotatableBonds> (253)
3

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/05111810312D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (254)
371

>  <Formula> (254)
C12H9N3O5S

>  <MolWeight> (254)
307.28196

>  <Item Name> (254)
Nitazoxanide (Alinia, Annita)

>  <Catalog Number> (254)
S1627

>  <Synonyms> (254)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (254)
Others

>  <Form> (254)
Free Base

>  <URL> (254)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

>  <CAS Number> (254)
55981-09-4

>  <ALogP> (254)
1.398

>  <HBA_Count> (254)
4

>  <HBD_Count> (254)
1

>  <Num_RotatableBonds> (254)
5

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/05111810312D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (255)
372

>  <Formula> (255)
C24H31FO6

>  <MolWeight> (255)
434.4977432

>  <Item Name> (255)
Triamcinolone Acetonide

>  <Catalog Number> (255)
S1628

>  <Synonyms> (255)
Azmacort

>  <Target> (255)
Glucocorticoid Receptor

>  <Form> (255)
Free Base

>  <URL> (255)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

>  <CAS Number> (255)
76-25-5

>  <ALogP> (255)
1.157

>  <HBA_Count> (255)
4

>  <HBD_Count> (255)
2

>  <Num_RotatableBonds> (255)
2

$$$$
ALLI (orlistat).cdx
csChFnd80/05111810312D

 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> (256)
373

>  <Formula> (256)
C29H53NO5

>  <MolWeight> (256)
495.73482

>  <Item Name> (256)
Orlistat (Alli, Xenical)

>  <Catalog Number> (256)
S1629

>  <Synonyms> (256)
Tetrahydrolipstatin

>  <Target> (256)
Lipase

>  <Form> (256)
Free Base

>  <URL> (256)
http://www.selleckchem.com/products/Orlistat(Alli).html

>  <CAS Number> (256)
96829-58-2

>  <ALogP> (256)
8.333

>  <HBA_Count> (256)
5

>  <HBD_Count> (256)
1

>  <Num_RotatableBonds> (256)
23

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/05111810312D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    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  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  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (257)
374

>  <Formula> (257)
C5H4N4NaO+

>  <MolWeight> (257)
159.10123

>  <Item Name> (257)
Allopurinol Sodium (Aloprim)

>  <Catalog Number> (257)
S1631

>  <Synonyms> (257)
Lopurin, Zyloprim, Aloprim

>  <Target> (257)
Others

>  <Form> (257)
Sodium Salt

>  <URL> (257)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

>  <CAS Number> (257)
17795-21-0

>  <ALogP> (257)
-0.681

>  <HBA_Count> (257)
3

>  <HBD_Count> (257)
2

>  <Num_RotatableBonds> (257)
0

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/05111810312D

 41 45  0  0  0  0  0  0  0  0999 V2000
    9.3726    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9477    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1601    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5270    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7041    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    3.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    3.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1352    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4366    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8060    4.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2386    5.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019    6.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325    6.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9989    7.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4300    8.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6033    6.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5368    5.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    7.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3991    7.6982    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.7514    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991    8.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991    6.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0936    7.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560    8.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4660    9.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    9.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.3993    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  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  7 19  1  0  0  0  0
  9 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
 26 27  1  0  0  0  0
 27 28  1  0  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  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
 33 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 33  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (258)
375

>  <Formula> (258)
C31H33N3O6S

>  <MolWeight> (258)
575.67522

>  <Item Name> (258)
Zafirlukast (Accolate)

>  <Catalog Number> (258)
S1633

>  <Synonyms> (258)
Accolate, Accoleit, Vanticon

>  <Target> (258)
LTR

>  <Form> (258)
Free Base

>  <URL> (258)
http://www.selleckchem.com/products/Zafirlukast(Accolate).html

>  <CAS Number> (258)
107753-78-6

>  <ALogP> (258)
6.299

>  <HBA_Count> (258)
6

>  <HBD_Count> (258)
2

>  <Num_RotatableBonds> (258)
9

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/05111810312D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    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
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   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
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (259)
376

>  <Formula> (259)
C13H18O2

>  <MolWeight> (259)
206.28082

>  <Item Name> (259)
Ibuprofen (Advil)

>  <Catalog Number> (259)
S1638

>  <Synonyms> (259)
Brufen, Nurofen, Motrin

>  <Target> (259)
COX

>  <Form> (259)
Free Base

>  <URL> (259)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

>  <CAS Number> (259)
15687-27-1

>  <ALogP> (259)
3.607

>  <HBA_Count> (259)
1

>  <HBD_Count> (259)
0

>  <Num_RotatableBonds> (259)
4

$$$$
ALBENZA (albendazole).cdx
csChFnd80/05111810312D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5049    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5976    3.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (260)
377

>  <Formula> (260)
C12H15N3O2S

>  <MolWeight> (260)
265.3314

>  <Item Name> (260)
Albendazole (Albenza)

>  <Catalog Number> (260)
S1640

>  <Synonyms> (260)
Albenza, Eskazole, Zentel, Andazol

>  <Target> (260)
Microtubule Associated

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/Albendazole(Albenza).html

>  <CAS Number> (260)
54965-21-8

>  <ALogP> (260)
3.065

>  <HBA_Count> (260)
3

>  <HBD_Count> (260)
2

>  <Num_RotatableBonds> (260)
5

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (261)
378

>  <Formula> (261)
C7H6ClN3O4S2

>  <MolWeight> (261)
295.72324

>  <Item Name> (261)
Chlorothiazide

>  <Catalog Number> (261)
S1641

>  <Synonyms> (261)
Diuril, Chlotride

>  <Target> (261)
Others

>  <Form> (261)
Free Base

>  <URL> (261)
http://www.selleckchem.com/products/Chlorothiazide(Diuril).html

>  <CAS Number> (261)
58-94-6

>  <ALogP> (261)
-0.177

>  <HBA_Count> (261)
5

>  <HBD_Count> (261)
2

>  <Num_RotatableBonds> (261)
1

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/05111810312D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  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
    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
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    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
    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
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    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  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
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 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
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (262)
379

>  <Formula> (262)
C24H40O4

>  <MolWeight> (262)
392.572

>  <Item Name> (262)
Ursodiol (Actigal Urso)

>  <Catalog Number> (262)
S1643

>  <Synonyms> (262)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv

>  <Target> (262)
Others

>  <Form> (262)
Free Base

>  <URL> (262)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

>  <CAS Number> (262)
128-13-2

>  <ALogP> (262)
4.014

>  <HBA_Count> (262)
1

>  <HBD_Count> (262)
2

>  <Num_RotatableBonds> (262)
4

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/05111810312D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3950    2.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    2.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    3.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    3.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0173    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    1.9799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7018    1.7146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8690    4.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
M  END
>  <Mol_ID> (263)
380

>  <Formula> (263)
C6H6N4O4

>  <MolWeight> (263)
198.13624

>  <Item Name> (263)
Nitrofurazone (Nitrofural)

>  <Catalog Number> (263)
S1644

>  <Synonyms> (263)
Nitrofural, Furacilin, ACTIN-N, Otofuran

>  <Target> (263)
Antifection

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/Nitrofurazone(ACTIN-N).html

>  <CAS Number> (263)
59-87-0

>  <ALogP> (263)
0.223

>  <HBA_Count> (263)
3

>  <HBD_Count> (263)
2

>  <Num_RotatableBonds> (263)
3

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/05111810312D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   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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  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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M  END
>  <Mol_ID> (264)
381

>  <Formula> (264)
C16H14O3

>  <MolWeight> (264)
254.28056

>  <Item Name> (264)
Ketoprofen (Actron)

>  <Catalog Number> (264)
S1645

>  <Synonyms> (264)
Orudis, Oruvail

>  <Target> (264)
COX

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

>  <CAS Number> (264)
22071-15-4

>  <ALogP> (264)
3.361

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2

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0

>  <Num_RotatableBonds> (264)
4

$$$$
Adenosine.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (265)
382

>  <Formula> (265)
C10H13N5O4

>  <MolWeight> (265)
267.24132

>  <Item Name> (265)
Adenosine (Adenocard)

>  <Catalog Number> (265)
S1647

>  <Synonyms> (265)
Adenocard

>  <Target> (265)
Others

>  <Form> (265)
Free Base

>  <URL> (265)
http://www.selleckchem.com/products/Adenosine(Adenocard).html

>  <CAS Number> (265)
58-61-7

>  <ALogP> (265)
-1.881

>  <HBA_Count> (265)
4

>  <HBD_Count> (265)
4

>  <Num_RotatableBonds> (265)
2

$$$$
Artemisinin.cdx
csChFnd80/05111810312D

 23 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (266)
383

>  <Formula> (266)
C15H22O5

>  <MolWeight> (266)
282.33218

>  <Item Name> (266)
Artemisinin

>  <Catalog Number> (266)
S1282

>  <Synonyms> (266)
Qinghaosu

>  <Target> (266)
Antifection

>  <Form> (266)
Free Base

>  <URL> (266)
http://www.selleckchem.com/products/Artemisinin.html

>  <CAS Number> (266)
63968-64-9

>  <ALogP> (266)
1.998

>  <HBA_Count> (266)
5

>  <HBD_Count> (266)
0

>  <Num_RotatableBonds> (266)
0

$$$$
Artesunate.cdx
csChFnd80/05111810312D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (267)
384

>  <Formula> (267)
C19H28O8

>  <MolWeight> (267)
384.42082

>  <Item Name> (267)
Artesunate

>  <Catalog Number> (267)
S2265

>  <Synonyms> (267)
N/A

>  <Target> (267)
STAT

>  <Form> (267)
Free Base

>  <URL> (267)
http://www.selleckchem.com/products/Artesunate.html

>  <CAS Number> (267)
88495-63-0

>  <ALogP> (267)
1.845

>  <HBA_Count> (267)
7

>  <HBD_Count> (267)
0

>  <Num_RotatableBonds> (267)
5

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (268)
386

>  <Formula> (268)
C16H21N3O2

>  <MolWeight> (268)
287.35684

>  <Item Name> (268)
Zolmitriptan (Zomig)

>  <Catalog Number> (268)
S1649

>  <Synonyms> (268)
Zomig, Zomigon, AscoTopand, Zomigoro

>  <Target> (268)
5-HT Receptor

>  <Form> (268)
Free Base

>  <URL> (268)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

>  <CAS Number> (268)
139264-17-8

>  <ALogP> (268)
2.457

>  <HBA_Count> (268)
2

>  <HBD_Count> (268)
2

>  <Num_RotatableBonds> (268)
5

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/05111810312D

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>  <Mol_ID> (269)
387

>  <Formula> (269)
C10H14N2O5

>  <MolWeight> (269)
242.22856

>  <Item Name> (269)
Telbivudine (Sebivo, Tyzeka)

>  <Catalog Number> (269)
S1651

>  <Synonyms> (269)
N/A

>  <Target> (269)
Reverse Transcriptase

>  <Form> (269)
Free Base

>  <URL> (269)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

>  <CAS Number> (269)
3424-98-4

>  <ALogP> (269)
-1.238

>  <HBA_Count> (269)
3

>  <HBD_Count> (269)
3

>  <Num_RotatableBonds> (269)
2

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/05111810312D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 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  9  1  0  0  0  0
M  END
>  <Mol_ID> (270)
388

>  <Formula> (270)
C13H12O2

>  <MolWeight> (270)
200.23318

>  <Item Name> (270)
Monobenzone (Benoquin)

>  <Catalog Number> (270)
S1652

>  <Synonyms> (270)
Benoquin

>  <Target> (270)
Tyrosinase

>  <Form> (270)
Free Base

>  <URL> (270)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

>  <CAS Number> (270)
103-16-2

>  <ALogP> (270)
3.155

>  <HBA_Count> (270)
1

>  <HBD_Count> (270)
1

>  <Num_RotatableBonds> (270)
3

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/05111810312D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  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
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (271)
389

>  <Formula> (271)
C20H28O2

>  <MolWeight> (271)
300.43512

>  <Item Name> (271)
All-trans Retinoic Acid (Tretinoin)

>  <Catalog Number> (271)
S1653

>  <Synonyms> (271)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (271)
Retinoid Receptor

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

>  <CAS Number> (271)
302-79-4

>  <ALogP> (271)
5.551

>  <HBA_Count> (271)
1

>  <HBD_Count> (271)
0

>  <Num_RotatableBonds> (271)
5

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/05111810312D

 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> (272)
390

>  <Formula> (272)
C19H20N2O2

>  <MolWeight> (272)
308.3743

>  <Item Name> (272)
Phenylbutazone (Butazolidin, Butatron)

>  <Catalog Number> (272)
S1654

>  <Synonyms> (272)
Bute, Butazolidin, Butatron

>  <Target> (272)
COX

>  <Form> (272)
Free Base

>  <URL> (272)
http://www.selleckchem.com/products/Phenylbutazone(Butazolidin).html

>  <CAS Number> (272)
50-33-9

>  <ALogP> (272)
3.954

>  <HBA_Count> (272)
2

>  <HBD_Count> (272)
0

>  <Num_RotatableBonds> (272)
5

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/05111810312D

 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> (273)
391

>  <Formula> (273)
C24H21F2NO3

>  <MolWeight> (273)
409.4252464

>  <Item Name> (273)
Ezetimibe (Zetia)

>  <Catalog Number> (273)
S1655

>  <Synonyms> (273)
Zetia, Ezetrol

>  <Target> (273)
Others

>  <Form> (273)
Free Base

>  <URL> (273)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

>  <CAS Number> (273)
163222-33-1

>  <ALogP> (273)
4.633

>  <HBA_Count> (273)
1

>  <HBD_Count> (273)
2

>  <Num_RotatableBonds> (273)
6

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/05111810312D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (274)
392

>  <Formula> (274)
C19H27N3O5S2

>  <MolWeight> (274)
441.56478

>  <Item Name> (274)
Dofetilide (Tikosyn)

>  <Catalog Number> (274)
S1658

>  <Synonyms> (274)
Tikosyn, UK68798

>  <Target> (274)
Potassium Channel

>  <Form> (274)
Free Base

>  <URL> (274)
http://www.selleckchem.com/products/Dofetilide(Tikosyn).html

>  <CAS Number> (274)
115256-11-6

>  <ALogP> (274)
1.679

>  <HBA_Count> (274)
5

>  <HBD_Count> (274)
2

>  <Num_RotatableBonds> (274)
11

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/05111810312D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.5563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    6.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    7.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   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
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   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
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  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 10  1  0  0  0  0
 11 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
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  2  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (275)
393

>  <Formula> (275)
C19H21N3O5

>  <MolWeight> (275)
371.38714

>  <Item Name> (275)
Isradipine (Dynacirc)

>  <Catalog Number> (275)
S1662

>  <Synonyms> (275)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin

>  <Target> (275)
Calcium Channel

>  <Form> (275)
Free Base

>  <URL> (275)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

>  <CAS Number> (275)
75695-93-1

>  <ALogP> (275)
2.168

>  <HBA_Count> (275)
7

>  <HBD_Count> (275)
1

>  <Num_RotatableBonds> (275)
6

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/05111810312D

 23 26  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  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
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (276)
394

>  <Formula> (276)
C18H22O2

>  <MolWeight> (276)
270.36608

>  <Item Name> (276)
Estrone

>  <Catalog Number> (276)
S1665

>  <Synonyms> (276)
Oestrone

>  <Target> (276)
Estrogen/progestogen Receptor

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/Estrone.html

>  <CAS Number> (276)
53-16-7

>  <ALogP> (276)
3.938

>  <HBA_Count> (276)
1

>  <HBD_Count> (276)
1

>  <Num_RotatableBonds> (276)
0

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/05111810312D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (277)
395

>  <Formula> (277)
C4H4FN3O

>  <MolWeight> (277)
129.0924632

>  <Item Name> (277)
Flucytosine (Ancobon)

>  <Catalog Number> (277)
S1666

>  <Synonyms> (277)
5-fluorocytosine, Ancotil

>  <Target> (277)
Antifection

>  <Form> (277)
Free Base

>  <URL> (277)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

>  <CAS Number> (277)
2022-85-7

>  <ALogP> (277)
-1.048

>  <HBA_Count> (277)
2

>  <HBD_Count> (277)
2

>  <Num_RotatableBonds> (277)
0

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/05111810312D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    5.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9306    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2782    5.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    6.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973    5.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5114    8.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1503   10.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  2  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 14 27  1  1  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (278)
396

>  <Formula> (278)
C24H31ClO7

>  <MolWeight> (278)
466.95174

>  <Item Name> (278)
Loteprednol etabonate

>  <Catalog Number> (278)
S1669

>  <Synonyms> (278)
Alrex, Lotemax

>  <Target> (278)
Glucocorticoid Receptor

>  <Form> (278)
Free Base

>  <URL> (278)
http://www.selleckchem.com/products/Loteprednol-etabonate.html

>  <CAS Number> (278)
82034-46-6

>  <ALogP> (278)
3.865

>  <HBA_Count> (278)
6

>  <HBD_Count> (278)
1

>  <Num_RotatableBonds> (278)
7

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/05111810312D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7024    0.0000 N   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
    2.4291    0.7000    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
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    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  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
M  END
>  <Mol_ID> (279)
397

>  <Formula> (279)
C6H13NO2

>  <MolWeight> (279)
131.17292

>  <Item Name> (279)
£¨6-£©¦Å-Aminocaproic acid

>  <Catalog Number> (279)
S1671

>  <Synonyms> (279)
Amicar, ¦Å-amino caproic acid, ¦Å-Ahx, 6-aminohexanoic acid

>  <Target> (279)
Others

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/Aminocaproic-acid(Amicar).html

>  <CAS Number> (279)
60-32-2

>  <ALogP> (279)
-2.164

>  <HBA_Count> (279)
1

>  <HBD_Count> (279)
1

>  <Num_RotatableBonds> (279)
5

$$$$
Pregnenolone.cdx
csChFnd80/05111810312D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  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
    3.6331    3.4951    0.0000 C   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
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  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
 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  1  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  2  0  0  0  0
 22 24  1  0  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (280)
398

>  <Formula> (280)
C21H32O2

>  <MolWeight> (280)
316.47758

>  <Item Name> (280)
Pregnenolone

>  <Catalog Number> (280)
S1914

>  <Synonyms> (280)
N/A

>  <Target> (280)
Estrogen/progestogen Receptor

>  <Form> (280)
Free Base

>  <URL> (280)
http://www.selleckchem.com/products/pregnenolone.html

>  <CAS Number> (280)
145-13-1

>  <ALogP> (280)
3.624

>  <HBA_Count> (280)
1

>  <HBD_Count> (280)
1

>  <Num_RotatableBonds> (280)
1

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/05111810312D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.7540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1747    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3829    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    7.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    9.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    9.1559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    8.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    6.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    6.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   10.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    5.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    0.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4319    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    2.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    2.1652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.0971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6427    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2210   -1.7623    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  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  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
 10 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  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  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  2  0  0  0  0
 20 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (281)
399

>  <Formula> (281)
C16H24N10O4

>  <MolWeight> (281)
420.42636

>  <Item Name> (281)
Aminophylline (Truphylline)

>  <Catalog Number> (281)
S1673

>  <Synonyms> (281)
Somopphyllin, Aminocadol, Phyllocontin

>  <Target> (281)
PDE

>  <Form> (281)
Ethylenediamine

>  <URL> (281)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

>  <CAS Number> (281)
317-34-0

>  <ALogP> (281)
-2.089

>  <HBA_Count> (281)
6

>  <HBD_Count> (281)
4

>  <Num_RotatableBonds> (281)
1

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/05111810312D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.6289    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.9875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.9875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3115    3.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.9875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0991    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9928    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 20 22  1  1  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (282)
400

>  <Formula> (282)
C21H36ClNO

>  <MolWeight> (282)
353.96964

>  <Item Name> (282)
Amorolfine Hydrochloride

>  <Catalog Number> (282)
S1676

>  <Synonyms> (282)
Amorolfin, Curanail, Loceryl, Locetar, Odenil

>  <Target> (282)
Antifection

>  <Form> (282)
Hydrochloride

>  <URL> (282)
http://www.selleckchem.com/products/Amorolfine-Hydrochloride.html

>  <CAS Number> (282)
78613-38-4

>  <ALogP> (282)
5.681

>  <HBA_Count> (282)
1

>  <HBD_Count> (282)
0

>  <Num_RotatableBonds> (282)
6

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/05111810312D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 10 18  1  1  0  0  0
 11 19  1  1  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (283)
401

>  <Formula> (283)
C11H12Cl2N2O5

>  <MolWeight> (283)
323.12938

>  <Item Name> (283)
Chloramphenicol (Chloromycetin)

>  <Catalog Number> (283)
S1677

>  <Synonyms> (283)
Alficetyn, Chlornitromycin, Chloromycetin

>  <Target> (283)
Antifection

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

>  <CAS Number> (283)
56-75-7

>  <ALogP> (283)
1.025

>  <HBA_Count> (283)
1

>  <HBD_Count> (283)
3

>  <Num_RotatableBonds> (283)
6

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/05111810312D

 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> (284)
402

>  <Formula> (284)
C10H20N2S4

>  <MolWeight> (284)
296.5392

>  <Item Name> (284)
Disulfiram (Antabuse)

>  <Catalog Number> (284)
S1680

>  <Synonyms> (284)
Antabuse, Antabus

>  <Target> (284)
Dehydrogenase

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

>  <CAS Number> (284)
97-77-8

>  <ALogP> (284)
5.6

>  <HBA_Count> (284)
0

>  <HBD_Count> (284)
0

>  <Num_RotatableBonds> (284)
9

$$$$
APRISO (mesalamine).cdx
csChFnd80/05111810312D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (285)
403

>  <Formula> (285)
C7H7NO3

>  <MolWeight> (285)
153.13538

>  <Item Name> (285)
Mesalamine (Lialda)

>  <Catalog Number> (285)
S1681

>  <Synonyms> (285)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa

>  <Target> (285)
I¦ÊB/IKK

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

>  <CAS Number> (285)
89-57-6

>  <ALogP> (285)
0.471

>  <HBA_Count> (285)
1

>  <HBD_Count> (285)
2

>  <Num_RotatableBonds> (285)
1

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/05111810312D

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.0421    9.6192    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0495    4.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    6.3381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.2163    5.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    4.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456    8.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396   10.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9703    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6034    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6076    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  6  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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (286)
404

>  <Formula> (286)
C20H30BrNO3

>  <MolWeight> (286)
412.3611

>  <Item Name> (286)
Ipratropium bromide

>  <Catalog Number> (286)
S1683

>  <Synonyms> (286)
Atrovent, Apovent, Aerovent

>  <Target> (286)
AChR

>  <Form> (286)
Bromide

>  <URL> (286)
http://www.selleckchem.com/products/Ipratropium-bromide.html

>  <CAS Number> (286)
22254-24-6

>  <ALogP> (286)
-1.326

>  <HBA_Count> (286)
2

>  <HBD_Count> (286)
1

>  <Num_RotatableBonds> (286)
6

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/05111810312D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  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  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (287)
405

>  <Formula> (287)
C22H28O5

>  <MolWeight> (287)
372.45472

>  <Item Name> (287)
Betapar (Meprednisone)

>  <Catalog Number> (287)
S1689

>  <Synonyms> (287)
Betanisona

>  <Target> (287)
Glucocorticoid Receptor

>  <Form> (287)
Free Base

>  <URL> (287)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

>  <CAS Number> (287)
1247-42-3

>  <ALogP> (287)
1.536

>  <HBA_Count> (287)
3

>  <HBD_Count> (287)
1

>  <Num_RotatableBonds> (287)
2

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/05111810312D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (288)
406

>  <Formula> (288)
C27H37FO6

>  <MolWeight> (288)
476.5774832

>  <Item Name> (288)
Betamethasone valerate (Betnovate)

>  <Catalog Number> (288)
S1690

>  <Synonyms> (288)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (288)
Glucocorticoid Receptor

>  <Form> (288)
Free Base

>  <URL> (288)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

>  <CAS Number> (288)
2152-44-5

>  <ALogP> (288)
3.666

>  <HBA_Count> (288)
4

>  <HBD_Count> (288)
2

>  <Num_RotatableBonds> (288)
7

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/05111810312D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (289)
407

>  <Formula> (289)
C19H24N2O2

>  <MolWeight> (289)
312.40606

>  <Item Name> (289)
Praziquantel (Biltricide)

>  <Catalog Number> (289)
S1691

>  <Synonyms> (289)
Droncit

>  <Target> (289)
Antifection

>  <Form> (289)
Free Base

>  <URL> (289)
http://www.selleckchem.com/products/Praziquantel(Biltricide).html

>  <CAS Number> (289)
55268-74-1

>  <ALogP> (289)
2.477

>  <HBA_Count> (289)
2

>  <HBD_Count> (289)
0

>  <Num_RotatableBonds> (289)
1

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/05111810312D

 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> (290)
408

>  <Formula> (290)
C6H14O6S2

>  <MolWeight> (290)
246.30176

>  <Item Name> (290)
Busulfan (Myleran, Busulfex)

>  <Catalog Number> (290)
S1692

>  <Synonyms> (290)
Myleran, Busulfex

>  <Target> (290)
NULL

>  <Form> (290)
Free Base

>  <URL> (290)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

>  <CAS Number> (290)
55-98-1

>  <ALogP> (290)
-0.289

>  <HBA_Count> (290)
2

>  <HBD_Count> (290)
0

>  <Num_RotatableBonds> (290)
7

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/05111810312D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  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  8  2  0  0  0  0
  8  1  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  3 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  4  1  0  0  0  0
  2 17  2  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (291)
409

>  <Formula> (291)
C15H12N2O

>  <MolWeight> (291)
236.26858

>  <Item Name> (291)
Carbamazepine (Carbatrol)

>  <Catalog Number> (291)
S1693

>  <Synonyms> (291)
Equetro, Tegretol, Biston

>  <Target> (291)
Autophagy,Sodium Channel

>  <Form> (291)
Free Base

>  <URL> (291)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

>  <CAS Number> (291)
298-46-4

>  <ALogP> (291)
2.679

>  <HBA_Count> (291)
1

>  <HBD_Count> (291)
1

>  <Num_RotatableBonds> (291)
0

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/05111810312D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    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
  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
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (292)
410

>  <Formula> (292)
C21H30O5

>  <MolWeight> (292)
362.4599

>  <Item Name> (292)
Hydrocortisone (Cortisol)

>  <Catalog Number> (292)
S1696

>  <Synonyms> (292)
Cortisol

>  <Target> (292)
Glucocorticoid Receptor

>  <Form> (292)
Free Base

>  <URL> (292)
http://www.selleckchem.com/products/Hydrocortisone.html

>  <CAS Number> (292)
50-23-7

>  <ALogP> (292)
1.283

>  <HBA_Count> (292)
2

>  <HBD_Count> (292)
2

>  <Num_RotatableBonds> (292)
2

$$$$
DESOWEN (desonide).cdx
csChFnd80/05111810312D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  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
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    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  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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (293)
411

>  <Formula> (293)
C24H32O6

>  <MolWeight> (293)
416.50728

>  <Item Name> (293)
Desonide

>  <Catalog Number> (293)
S1701

>  <Synonyms> (293)
Locapred, Topifug, Tridesilon

>  <Target> (293)
Glucocorticoid Receptor

>  <Form> (293)
Free Base

>  <URL> (293)
http://www.selleckchem.com/products/Desonide.html

>  <CAS Number> (293)
638-94-8

>  <ALogP> (293)
1.028

>  <HBA_Count> (293)
4

>  <HBD_Count> (293)
2

>  <Num_RotatableBonds> (293)
2

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/05111810312D

 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> (294)
412

>  <Formula> (294)
C10H12N4O3

>  <MolWeight> (294)
236.22728

>  <Item Name> (294)
Didanosine (Videx)

>  <Catalog Number> (294)
S1702

>  <Synonyms> (294)
Videx EC

>  <Target> (294)
NULL

>  <Form> (294)
Free Base

>  <URL> (294)
http://www.selleckchem.com/products/Didanosine(Videx).html

>  <CAS Number> (294)
69655-05-6

>  <ALogP> (294)
-0.844

>  <HBA_Count> (294)
4

>  <HBD_Count> (294)
2

>  <Num_RotatableBonds> (294)
2

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/05111810312D

 21 18  0  0  0  0  0  0  0  0999 V2000
    2.7976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   16.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976   13.2726    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5107    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8951   15.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6663   14.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   13.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   15.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4639   16.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7639   13.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4615   11.9956    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
  4  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
  2  9  1  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (295)
413

>  <Formula> (295)
C16H31NaO4

>  <MolWeight> (295)
310.40471

>  <Item Name> (295)
Divalproex sodium

>  <Catalog Number> (295)
S1703

>  <Synonyms> (295)
Depakote, Epival

>  <Target> (295)
HDAC

>  <Form> (295)
Sodium Salt

>  <URL> (295)
http://www.selleckchem.com/products/Divalproex-sodium.html

>  <CAS Number> (295)
76584-70-8

>  <ALogP> (295)
4.025

>  <HBA_Count> (295)
1

>  <HBD_Count> (295)
0

>  <Num_RotatableBonds> (295)
10

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/05111810312D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  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
    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
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    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
  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
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (296)
414

>  <Formula> (296)
C21H30O2

>  <MolWeight> (296)
314.4617

>  <Item Name> (296)
Progesterone (Prometrium)

>  <Catalog Number> (296)
S1705

>  <Synonyms> (296)
Prometrium, Agolutin, Corlutin

>  <Target> (296)
Estrogen/progestogen Receptor

>  <Form> (296)
Free Base

>  <URL> (296)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

>  <CAS Number> (296)
57-83-0

>  <ALogP> (296)
3.86

>  <HBA_Count> (296)
2

>  <HBD_Count> (296)
0

>  <Num_RotatableBonds> (296)
1

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/05111810312D

 15 16  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  1  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  2  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 S   0  0  0  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
    9.2646    4.2514    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  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  5  1  6  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (297)
415

>  <Formula> (297)
C8H11N3O3S

>  <MolWeight> (297)
229.25624

>  <Item Name> (297)
Lamivudine (Epivir)

>  <Catalog Number> (297)
S1706

>  <Synonyms> (297)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV

>  <Target> (297)
Reverse Transcriptase

>  <Form> (297)
Free Base

>  <URL> (297)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

>  <CAS Number> (297)
134678-17-4

>  <ALogP> (297)
-0.59

>  <HBA_Count> (297)
3

>  <HBD_Count> (297)
2

>  <Num_RotatableBonds> (297)
2

$$$$
ESIDRIX (hydrochlorothiazide).cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (298)
416

>  <Formula> (298)
C7H8ClN3O4S2

>  <MolWeight> (298)
297.73912

>  <Item Name> (298)
Hydrochlorothiazide

>  <Catalog Number> (298)
S1708

>  <Synonyms> (298)
Aquazide H,Carozide,Diaqua,Esidrix,Ezide,HydroPar,HydroDIURIL,Hydrocot,Hydrokraft,Loqua,Oretic

>  <Target> (298)
Others

>  <Form> (298)
Free Base

>  <URL> (298)
http://www.selleckchem.com/products/Hydrochlorothiazide.html

>  <CAS Number> (298)
58-93-5

>  <ALogP> (298)
-0.28

>  <HBA_Count> (298)
4

>  <HBD_Count> (298)
3

>  <Num_RotatableBonds> (298)
1

$$$$
estradiol.cdx
csChFnd80/05111810312D

 23 26  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
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  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  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (299)
417

>  <Formula> (299)
C18H24O2

>  <MolWeight> (299)
272.38196

>  <Item Name> (299)
Estradiol

>  <Catalog Number> (299)
S1709

>  <Synonyms> (299)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol

>  <Target> (299)
Estrogen/progestogen Receptor

>  <Form> (299)
Free Base

>  <URL> (299)
http://www.selleckchem.com/products/Estradiol.html

>  <CAS Number> (299)
50-28-2

>  <ALogP> (299)
3.838

>  <HBA_Count> (299)
0

>  <HBD_Count> (299)
2

>  <Num_RotatableBonds> (299)
0

$$$$
EXJADE (deferasirox).cdx
csChFnd80/05111810312D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (300)
418

>  <Formula> (300)
C21H15N3O4

>  <MolWeight> (300)
373.3615

>  <Item Name> (300)
Deferasirox (Exjade)

>  <Catalog Number> (300)
S1712

>  <Synonyms> (300)
Exjade, ICL-670, ICL-670A, CGP-72670

>  <Target> (300)
P450 (e.g. CYP17)

>  <Form> (300)
Free Base

>  <URL> (300)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

>  <CAS Number> (300)
201530-41-8

>  <ALogP> (300)
4.063

>  <HBA_Count> (300)
3

>  <HBD_Count> (300)
2

>  <Num_RotatableBonds> (300)
4

$$$$
FELDENE (piroxicam).cdx
csChFnd80/05111810312D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
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 13 14  2  0  0  0  0
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 15 20  1  0  0  0  0
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 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (301)
420

>  <Formula> (301)
C15H13N3O4S

>  <MolWeight> (301)
331.34642

>  <Item Name> (301)
Piroxicam (Feldene)

>  <Catalog Number> (301)
S1713

>  <Synonyms> (301)
Roxam

>  <Target> (301)
COX

>  <Form> (301)
Free Base

>  <URL> (301)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

>  <CAS Number> (301)
36322-90-4

>  <ALogP> (301)
0.501

>  <HBA_Count> (301)
4

>  <HBD_Count> (301)
2

>  <Num_RotatableBonds> (301)
2

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/05111810312D

 31 33  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
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 N   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
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   16.9320    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  1  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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 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (302)
421

>  <Formula> (302)
C21H27N5O4S

>  <MolWeight> (302)
445.53518

>  <Item Name> (302)
Glipizide (Glucotrol)

>  <Catalog Number> (302)
S1715

>  <Synonyms> (302)
Glucotrol XL

>  <Target> (302)
Others

>  <Form> (302)
Free Base

>  <URL> (302)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

>  <CAS Number> (302)
29094-61-9

>  <ALogP> (302)
1.902

>  <HBA_Count> (302)
6

>  <HBD_Count> (302)
3

>  <Num_RotatableBonds> (302)
7

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/05111810312D

 33 35  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7238    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3569    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (303)
422

>  <Formula> (303)
C23H28ClN3O5S

>  <MolWeight> (303)
494.00352

>  <Item Name> (303)
Glyburide (Glibenclamide)

>  <Catalog Number> (303)
S1716

>  <Synonyms> (303)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide

>  <Target> (303)
Potassium Channel

>  <Form> (303)
Free Base

>  <URL> (303)
http://www.selleckchem.com/products/Glyburide(Diabeta).html

>  <CAS Number> (303)
10238-21-8

>  <ALogP> (303)
4.14

>  <HBA_Count> (303)
5

>  <HBD_Count> (303)
3

>  <Num_RotatableBonds> (303)
8

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/05111810312D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (304)
423

>  <Formula> (304)
C20H32N5O8P

>  <MolWeight> (304)
501.470541

>  <Item Name> (304)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Catalog Number> (304)
S1718

>  <Synonyms> (304)
Bis-POM PMEA, Preveon, Hepsera

>  <Target> (304)
Reverse Transcriptase

>  <Form> (304)
Free Base

>  <URL> (304)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

>  <CAS Number> (304)
142340-99-6

>  <ALogP> (304)
1.666

>  <HBA_Count> (304)
10

>  <HBD_Count> (304)
1

>  <Num_RotatableBonds> (304)
15

$$$$
HIVID (zalcitabine).cdx
csChFnd80/05111810312D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4032    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1479    2.4207    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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 13  7  1  0  0  0  0
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  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (305)
424

>  <Formula> (305)
C9H13N3O3

>  <MolWeight> (305)
211.21782

>  <Item Name> (305)
Zalcitabine

>  <Catalog Number> (305)
S1719

>  <Synonyms> (305)
Hivid, Dideoxycytidine

>  <Target> (305)
Reverse Transcriptase

>  <Form> (305)
Free Base

>  <URL> (305)
http://www.selleckchem.com/products/Zalcitabine.html

>  <CAS Number> (305)
7481-89-2

>  <ALogP> (305)
-0.991

>  <HBA_Count> (305)
3

>  <HBD_Count> (305)
2

>  <Num_RotatableBonds> (305)
2

$$$$
IMURAN (azathioprine).cdx
csChFnd80/05111810312D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (306)
425

>  <Formula> (306)
C9H7N7O2S

>  <MolWeight> (306)
277.26258

>  <Item Name> (306)
Azathioprine (Azasan, Imuran)

>  <Catalog Number> (306)
S1721

>  <Synonyms> (306)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084

>  <Target> (306)
Rho

>  <Form> (306)
Free Base

>  <URL> (306)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

>  <CAS Number> (306)
446-86-6

>  <ALogP> (306)
1.071

>  <HBA_Count> (306)
4

>  <HBD_Count> (306)
1

>  <Num_RotatableBonds> (306)
3

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/05111810312D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
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 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (307)
426

>  <Formula> (307)
C19H16ClNO4

>  <MolWeight> (307)
357.78764

>  <Item Name> (307)
Indomethacin (Indocid, Indocin)

>  <Catalog Number> (307)
S1723

>  <Synonyms> (307)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (307)
COX

>  <Form> (307)
Free Base

>  <URL> (307)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

>  <CAS Number> (307)
53-86-1

>  <ALogP> (307)
4.235

>  <HBA_Count> (307)
3

>  <HBD_Count> (307)
0

>  <Num_RotatableBonds> (307)
4

$$$$
Levonorgestrel.cdx
csChFnd80/05111810312D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3065    5.3573    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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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
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 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (308)
427

>  <Formula> (308)
C21H28O2

>  <MolWeight> (308)
312.44582

>  <Item Name> (308)
Levonorgestrel (Levonelle)

>  <Catalog Number> (308)
S1727

>  <Synonyms> (308)
Levonelle, D-Norgestrel, Levonova

>  <Target> (308)
Estrogen/progestogen Receptor

>  <Form> (308)
Free Base

>  <URL> (308)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

>  <CAS Number> (308)
797-63-7

>  <ALogP> (308)
4.771

>  <HBA_Count> (308)
1

>  <HBD_Count> (308)
0

>  <Num_RotatableBonds> (308)
1

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/05111810312D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    5.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1979    5.4240    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
  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  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 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> (309)
428

>  <Formula> (309)
C15H22O3

>  <MolWeight> (309)
250.33338

>  <Item Name> (309)
Gemfibrozil (Lopid)

>  <Catalog Number> (309)
S1729

>  <Synonyms> (309)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (309)
PPAR

>  <Form> (309)
Free Base

>  <URL> (309)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

>  <CAS Number> (309)
25812-30-0

>  <ALogP> (309)
4.172

>  <HBA_Count> (309)
2

>  <HBD_Count> (309)
0

>  <Num_RotatableBonds> (309)
6

$$$$
LOZOL (indapamide).cdx
csChFnd80/05111810312D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.6425    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    5.1210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2756    2.3259    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9756    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    0.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.9335    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3062    4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    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
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 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 17  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (310)
429

>  <Formula> (310)
C16H16ClN3O3S

>  <MolWeight> (310)
365.83454

>  <Item Name> (310)
Indapamide (Lozol)

>  <Catalog Number> (310)
S1730

>  <Synonyms> (310)
Arifon, Fludex, Noranat, Veroxil, Tertensif

>  <Target> (310)
Others

>  <Form> (310)
Free Base

>  <URL> (310)
http://www.selleckchem.com/products/Indapamide(Lozol).html

>  <CAS Number> (310)
26807-65-8

>  <ALogP> (310)
2.664

>  <HBA_Count> (310)
3

>  <HBD_Count> (310)
2

>  <Num_RotatableBonds> (310)
3

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/05111810312D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  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
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3876    6.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    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  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
 17 30  1  6  0  0  0
M  END
>  <Mol_ID> (311)
430

>  <Formula> (311)
C22H30O5

>  <MolWeight> (311)
374.4706

>  <Item Name> (311)
Methylprednisolone

>  <Catalog Number> (311)
S1733

>  <Synonyms> (311)
Medrol, Solu-Medrol, Medrone

>  <Target> (311)
Glucocorticoid Receptor

>  <Form> (311)
Free Base

>  <URL> (311)
http://www.selleckchem.com/products/Methylprednisolone.html

>  <CAS Number> (311)
83-43-2

>  <ALogP> (311)
1.512

>  <HBA_Count> (311)
2

>  <HBD_Count> (311)
2

>  <Num_RotatableBonds> (311)
2

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/05111810312D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  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
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (312)
431

>  <Formula> (312)
C14H13N3O4S2

>  <MolWeight> (312)
351.40072

>  <Item Name> (312)
Meloxicam (Mobic)

>  <Catalog Number> (312)
S1734

>  <Synonyms> (312)
Metacam, Parocin

>  <Target> (312)
COX

>  <Form> (312)
Free Base

>  <URL> (312)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

>  <CAS Number> (312)
71125-38-7

>  <ALogP> (312)
0.255

>  <HBA_Count> (312)
4

>  <HBD_Count> (312)
2

>  <Num_RotatableBonds> (312)
2

$$$$
Mesna.cdx
csChFnd80/05111810312D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    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
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (313)
432

>  <Formula> (313)
C2H5NaO3S2

>  <MolWeight> (313)
164.17907

>  <Item Name> (313)
Mesna (Uromitexan, Mesnex)

>  <Catalog Number> (313)
S1735

>  <Synonyms> (313)
Uromitexan, Mesnex

>  <Target> (313)
Others

>  <Form> (313)
Sodium Salt

>  <URL> (313)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

>  <CAS Number> (313)
19767-45-4

>  <ALogP> (313)
-2.227

>  <HBA_Count> (313)
0

>  <HBD_Count> (313)
0

>  <Num_RotatableBonds> (313)
2

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/05111810312D

 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
    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    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   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  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (314)
433

>  <Formula> (314)
C11H15NO5

>  <MolWeight> (314)
241.2405

>  <Item Name> (314)
Methocarbamol (Robaxin)

>  <Catalog Number> (314)
S1736

>  <Synonyms> (314)
Robaxin

>  <Target> (314)
Carbonic Anhydrase

>  <Form> (314)
Free Base

>  <URL> (314)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

>  <CAS Number> (314)
532-03-6

>  <ALogP> (314)
0.916

>  <HBA_Count> (314)
4

>  <HBD_Count> (314)
2

>  <Num_RotatableBonds> (314)
7

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/05111810312D

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    6.8994   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2460    7.3296    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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 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (315)
434

>  <Formula> (315)
C33H30N4O2

>  <MolWeight> (315)
514.6169

>  <Item Name> (315)
Telmisartan (Micardis)

>  <Catalog Number> (315)
S1738

>  <Synonyms> (315)
Targit

>  <Target> (315)
RAAS

>  <Form> (315)
Free Base

>  <URL> (315)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

>  <CAS Number> (315)
144701-48-4

>  <ALogP> (315)
7.799

>  <HBA_Count> (315)
3

>  <HBD_Count> (315)
0

>  <Num_RotatableBonds> (315)
7

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/05111810312D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
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 14  9  1  0  0  0  0
M  END
>  <Mol_ID> (316)
435

>  <Formula> (316)
C10H7N3S

>  <MolWeight> (316)
201.24768

>  <Item Name> (316)
Thiabendazole

>  <Catalog Number> (316)
S1739

>  <Synonyms> (316)
Mintezol, Equizole

>  <Target> (316)
P450 (e.g. CYP17)

>  <Form> (316)
Free Base

>  <URL> (316)
http://www.selleckchem.com/products/Thiabendazole.html

>  <CAS Number> (316)
148-79-8

>  <ALogP> (316)
2.154

>  <HBA_Count> (316)
2

>  <HBD_Count> (316)
1

>  <Num_RotatableBonds> (316)
1

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/05111810312D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0951    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
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.0976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (317)
436

>  <Formula> (317)
C10H14O4

>  <MolWeight> (317)
198.21576

>  <Item Name> (317)
Guaifenesin (Guaiphenesin)

>  <Catalog Number> (317)
S1740

>  <Synonyms> (317)
Guaiphenesin, Glyceryl guaiacolate

>  <Target> (317)
Others

>  <Form> (317)
Free Base

>  <URL> (317)
http://www.selleckchem.com/products/Guaifenesin(Guaiphenesin).html

>  <CAS Number> (317)
93-14-1

>  <ALogP> (317)
0.747

>  <HBA_Count> (317)
2

>  <HBD_Count> (317)
2

>  <Num_RotatableBonds> (317)
5

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/05111810312D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 12  4  1  0  0  0  0
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 16  8  1  0  0  0  0
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  6 18  2  0  0  0  0
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 19 20  1  0  0  0  0
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M  END
>  <Mol_ID> (318)
437

>  <Formula> (318)
C15H14N4O

>  <MolWeight> (318)
266.29786

>  <Item Name> (318)
Nevirapine (Viramune)

>  <Catalog Number> (318)
S1742

>  <Synonyms> (318)
Viramune, BI-RG 587

>  <Target> (318)
Reverse Transcriptase

>  <Form> (318)
Free Base

>  <URL> (318)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

>  <CAS Number> (318)
129618-40-2

>  <ALogP> (318)
2.293

>  <HBA_Count> (318)
3

>  <HBD_Count> (318)
1

>  <Num_RotatableBonds> (318)
1

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/05111810312D

 30 31  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0  0  0  0
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 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (319)
438

>  <Formula> (319)
C21H26N2O7

>  <MolWeight> (319)
418.44034

>  <Item Name> (319)
Nimodipine (Nimotop)

>  <Catalog Number> (319)
S1747

>  <Synonyms> (319)
Nimotop

>  <Target> (319)
Autophagy,Calcium Channel

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

>  <CAS Number> (319)
66085-59-4

>  <ALogP> (319)
2.361

>  <HBA_Count> (319)
5

>  <HBD_Count> (319)
1

>  <Num_RotatableBonds> (319)
10

$$$$
Pitavastatin calcium.cdx
csChFnd80/05111810312D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (320)
439

>  <Formula> (320)
C50H46CaF2N2O8

>  <MolWeight> (320)
880.9836464

>  <Item Name> (320)
Pitavastatin calcium (Livalo)

>  <Catalog Number> (320)
S1759

>  <Synonyms> (320)
Livalo

>  <Target> (320)
HMG-CoA Reductase

>  <Form> (320)
Calcium salt

>  <URL> (320)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

>  <CAS Number> (320)
147526-32-7

>  <ALogP> (320)
4.96

>  <HBA_Count> (320)
2

>  <HBD_Count> (320)
4

>  <Num_RotatableBonds> (320)
16

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/05111810312D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (321)
440

>  <Formula> (321)
C5H5N3O

>  <MolWeight> (321)
123.1127

>  <Item Name> (321)
Pyrazinamide (Pyrazinoic acid amide)

>  <Catalog Number> (321)
S1762

>  <Synonyms> (321)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat

>  <Target> (321)
Antifection

>  <Form> (321)
Free Base

>  <URL> (321)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

>  <CAS Number> (321)
98-96-4

>  <ALogP> (321)
-1.041

>  <HBA_Count> (321)
3

>  <HBD_Count> (321)
1

>  <Num_RotatableBonds> (321)
1

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/05111810312D

 62 67  0  0  0  0  0  0  0  0999 V2000
    9.8895    4.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9349    5.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7266    3.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1020    7.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   14.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   13.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   12.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  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 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 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 40  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 44  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (322)
441

>  <Formula> (322)
C46H54N6O8S2

>  <MolWeight> (322)
883.08636

>  <Item Name> (322)
Quetiapine fumarate (Seroquel)

>  <Catalog Number> (322)
S1763

>  <Synonyms> (322)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR

>  <Target> (322)
Dopamine Receptor

>  <Form> (322)
Fumarate

>  <URL> (322)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

>  <CAS Number> (322)
111974-72-2

>  <ALogP> (322)
-0.718

>  <HBA_Count> (322)
6

>  <HBD_Count> (322)
2

>  <Num_RotatableBonds> (322)
14

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/05111810312D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6229    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2475    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4558    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    5.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0804    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0847    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    4.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  8  2  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (323)
442

>  <Formula> (323)
C25H28N6O7S3

>  <MolWeight> (323)
620.72082

>  <Item Name> (323)
Cefditoren pivoxil

>  <Catalog Number> (323)
S1768

>  <Synonyms> (323)
Spectracef , Meiact

>  <Target> (323)
5-alpha Reductase

>  <Form> (323)
Free Base

>  <URL> (323)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

>  <CAS Number> (323)
117467-28-4

>  <ALogP> (323)
1.926

>  <HBA_Count> (323)
10

>  <HBD_Count> (323)
2

>  <Num_RotatableBonds> (323)
12

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/05111810312D

 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> (324)
443

>  <Formula> (324)
C34H36MgN6O6S2

>  <MolWeight> (324)
713.12124

>  <Item Name> (324)
Esomeprazole magnesium

>  <Catalog Number> (324)
S1743

>  <Synonyms> (324)
N/A

>  <Target> (324)
Proton Pump

>  <Form> (324)
Magnesium salt

>  <URL> (324)
http://www.selleckchem.com/products/Esomeprazole-magnesium(Nexium).html

>  <CAS Number> (324)
161973-10-0

>  <ALogP> (324)
6.1

>  <HBA_Count> (324)
10

>  <HBD_Count> (324)
0

>  <Num_RotatableBonds> (324)
10

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (325)
444

>  <Formula> (325)
C10H10N4O2S

>  <MolWeight> (325)
250.277

>  <Item Name> (325)
Sulfadiazine

>  <Catalog Number> (325)
S1770

>  <Synonyms> (325)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (325)
Antifection

>  <Form> (325)
Free Base

>  <URL> (325)
http://www.selleckchem.com/products/Sulfadiazine.html

>  <CAS Number> (325)
68-35-9

>  <ALogP> (325)
0.313

>  <HBA_Count> (325)
4

>  <HBD_Count> (325)
2

>  <Num_RotatableBonds> (325)
3

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (326)
445

>  <Formula> (326)
C18H18ClNS

>  <MolWeight> (326)
315.86022

>  <Item Name> (326)
Chlorprothixene

>  <Catalog Number> (326)
S1771

>  <Synonyms> (326)
Cloxan, Taractan, Truxal

>  <Target> (326)
Dopamine Receptor

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/Chlorprothixene.html

>  <CAS Number> (326)
113-59-7

>  <ALogP> (326)
5.123

>  <HBA_Count> (326)
0

>  <HBD_Count> (326)
0

>  <Num_RotatableBonds> (326)
3

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/05111810312D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (327)
446

>  <Formula> (327)
C22H24N2O9

>  <MolWeight> (327)
460.43396

>  <Item Name> (327)
Oxytetracycline (Terramycin)

>  <Catalog Number> (327)
S1773

>  <Synonyms> (327)
Terramycin, Liquamycin

>  <Target> (327)
NULL

>  <Form> (327)
Free Base

>  <URL> (327)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

>  <CAS Number> (327)
79-57-2

>  <ALogP> (327)
-1.904

>  <HBA_Count> (327)
3

>  <HBD_Count> (327)
5

>  <Num_RotatableBonds> (327)
2

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/05111810312D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (328)
447

>  <Formula> (328)
C8H10N2S

>  <MolWeight> (328)
166.2434

>  <Item Name> (328)
Ethionamide

>  <Catalog Number> (328)
S1777

>  <Synonyms> (328)
2-ethylthioisonicotinamide, Trecator SC, Amidazine

>  <Target> (328)
Antifection

>  <Form> (328)
Free Base

>  <URL> (328)
http://www.selleckchem.com/products/Ethionamide.html

>  <CAS Number> (328)
536-33-4

>  <ALogP> (328)
1.498

>  <HBA_Count> (328)
1

>  <HBD_Count> (328)
1

>  <Num_RotatableBonds> (328)
2

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/05111810312D

 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
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 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (329)
448

>  <Formula> (329)
C10H11F3N2O5

>  <MolWeight> (329)
296.1999496

>  <Item Name> (329)
Trifluridine (Viroptic)

>  <Catalog Number> (329)
S1778

>  <Synonyms> (329)
Viroptic, Trifluorothymidine

>  <Target> (329)
NULL

>  <Form> (329)
Free Base

>  <URL> (329)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

>  <CAS Number> (329)
70-00-8

>  <ALogP> (329)
-0.782

>  <HBA_Count> (329)
3

>  <HBD_Count> (329)
3

>  <Num_RotatableBonds> (329)
3

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/05111810312D

 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
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    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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 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> (330)
449

>  <Formula> (330)
C8H12N4O5

>  <MolWeight> (330)
244.20468

>  <Item Name> (330)
Azacitidine (Vidaza)

>  <Catalog Number> (330)
S1782

>  <Synonyms> (330)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (330)
DNA/RNA Synthesis

>  <Form> (330)
Free Base

>  <URL> (330)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

>  <CAS Number> (330)
320-67-2

>  <ALogP> (330)
-2.505

>  <HBA_Count> (330)
4

>  <HBD_Count> (330)
4

>  <Num_RotatableBonds> (330)
2

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/05111810312D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (331)
450

>  <Formula> (331)
C10H13N5O4

>  <MolWeight> (331)
267.24132

>  <Item Name> (331)
Vidarabine (Vira-A)

>  <Catalog Number> (331)
S1784

>  <Synonyms> (331)
Vira-A

>  <Target> (331)
5-alpha Reductase

>  <Form> (331)
Free Base

>  <URL> (331)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

>  <CAS Number> (331)
5536-17-4

>  <ALogP> (331)
-1.881

>  <HBA_Count> (331)
4

>  <HBD_Count> (331)
4

>  <Num_RotatableBonds> (331)
2

$$$$
VUMON (teniposide).cdx
csChFnd80/05111810312D

 47 54  0  0  0  0  0  0  0  0999 V2000
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   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    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
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
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 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
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  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 32 39  1  6  0  0  0
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 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
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 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (332)
451

>  <Formula> (332)
C32H32O13S

>  <MolWeight> (332)
656.65368

>  <Item Name> (332)
Teniposide (Vumon)

>  <Catalog Number> (332)
S1787

>  <Synonyms> (332)
Vumon, VM-26, Vehem, NSC 122819

>  <Target> (332)
Topoisomerase

>  <Form> (332)
Free Base

>  <URL> (332)
http://www.selleckchem.com/products/Teniposide(Vumon).html

>  <CAS Number> (332)
29767-20-2

>  <ALogP> (332)
2.516

>  <HBA_Count> (332)
10

>  <HBD_Count> (332)
3

>  <Num_RotatableBonds> (332)
6

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/05111810312D

 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
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    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (333)
452

>  <Formula> (333)
C43H51N3O11

>  <MolWeight> (333)
785.87854

>  <Item Name> (333)
Rifaximin (Xifaxan)

>  <Catalog Number> (333)
S1790

>  <Synonyms> (333)
Rifacol, Fatroximin

>  <Target> (333)
DNA/RNA Synthesis

>  <Form> (333)
Free Base

>  <URL> (333)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

>  <CAS Number> (333)
80621-81-4

>  <ALogP> (333)
4.805

>  <HBA_Count> (333)
8

>  <HBD_Count> (333)
5

>  <Num_RotatableBonds> (333)
3

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/05111810312D

 32 34  0  0  0  0  0  0  0  0999 V2000
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    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0453    3.5000    0.0000 H   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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 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
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  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
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 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
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M  END
>  <Mol_ID> (334)
453

>  <Formula> (334)
C25H38O5

>  <MolWeight> (334)
418.56622

>  <Item Name> (334)
Simvastatin (Zocor)

>  <Catalog Number> (334)
S1792

>  <Synonyms> (334)
Simlup, Simcard, Simvacor, Simvoget, Zorced

>  <Target> (334)
HMG-CoA Reductase

>  <Form> (334)
Free Base

>  <URL> (334)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

>  <CAS Number> (334)
79902-63-9

>  <ALogP> (334)
4.634

>  <HBA_Count> (334)
4

>  <HBD_Count> (334)
1

>  <Num_RotatableBonds> (334)
7

$$$$
ALTACE (ramipril).cdx
csChFnd80/05111810312D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164    4.8980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1858    4.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8858    5.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    6.8597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1164    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0532    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3321    3.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2391    8.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2023    9.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5659    8.6555    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
  8  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 16 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 19  1  6  0  0  0
 22 27  1  6  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (335)
454

>  <Formula> (335)
C23H32N2O5

>  <MolWeight> (335)
416.51058

>  <Item Name> (335)
Ramipril (Altace)

>  <Catalog Number> (335)
S1793

>  <Synonyms> (335)
Tritace

>  <Target> (335)
RAAS

>  <Form> (335)
Free Base

>  <URL> (335)
http://www.selleckchem.com/products/Ramipril(Altace).html

>  <CAS Number> (335)
87333-19-5

>  <ALogP> (335)
0.308

>  <HBA_Count> (335)
4

>  <HBD_Count> (335)
1

>  <Num_RotatableBonds> (335)
10

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/05111810312D

 25 26  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   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
    9.6827    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    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
   10.1909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 O   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
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    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
  5  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  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (336)
455

>  <Formula> (336)
C20H21ClO4

>  <MolWeight> (336)
360.83134

>  <Item Name> (336)
Fenofibrate (Tricor, Trilipix)

>  <Catalog Number> (336)
S1794

>  <Synonyms> (336)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide

>  <Target> (336)
NULL

>  <Form> (336)
Free Base

>  <URL> (336)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

>  <CAS Number> (336)
49562-28-9

>  <ALogP> (336)
5.111

>  <HBA_Count> (336)
4

>  <HBD_Count> (336)
0

>  <Num_RotatableBonds> (336)
7

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/05111810312D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3893    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8910    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8030    4.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3117    3.5905    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9364    4.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    1.4905    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   15.5695    2.1905    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5695    3.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    4.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201    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
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (337)
456

>  <Formula> (337)
C13H23ClN4O3S

>  <MolWeight> (337)
350.86472

>  <Item Name> (337)
Ranitidine Hydrochloride

>  <Catalog Number> (337)
S1801

>  <Synonyms> (337)
Azantac

>  <Target> (337)
NULL

>  <Form> (337)
Hydrochloride

>  <URL> (337)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

>  <CAS Number> (337)
66357-59-3

>  <ALogP> (337)
1.421

>  <HBA_Count> (337)
1

>  <HBD_Count> (337)
2

>  <Num_RotatableBonds> (337)
10

$$$$
Acipimox.cdx
csChFnd80/05111810312D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (338)
457

>  <Formula> (338)
C6H6N2O3

>  <MolWeight> (338)
154.12344

>  <Item Name> (338)
Acipimox

>  <Catalog Number> (338)
S1806

>  <Synonyms> (338)
K-9321, Olbemox, Olbetam

>  <Target> (338)
Others

>  <Form> (338)
Free Base

>  <URL> (338)
http://www.selleckchem.com/products/Acipimox.html

>  <CAS Number> (338)
51037-30-0

>  <ALogP> (338)
-0.975

>  <HBA_Count> (338)
2

>  <HBD_Count> (338)
0

>  <Num_RotatableBonds> (338)
1

$$$$
Acyclovir.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611    5.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7569    1.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.3673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5640    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5575    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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 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  8  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (339)
458

>  <Formula> (339)
C8H11N5O3

>  <MolWeight> (339)
225.20464

>  <Item Name> (339)
Acyclovir (Aciclovir)

>  <Catalog Number> (339)
S1807

>  <Synonyms> (339)
Aciclovir, Acycloguanosine, Zovirax

>  <Target> (339)
Antifection

>  <Form> (339)
Free Base

>  <URL> (339)
http://www.selleckchem.com/products/Acyclovir(Aciclovir).html

>  <CAS Number> (339)
59277-89-3

>  <ALogP> (339)
-1.423

>  <HBA_Count> (339)
4

>  <HBD_Count> (339)
3

>  <Num_RotatableBonds> (339)
4

$$$$
ADALAT (nifedipine).cdx
csChFnd80/05111810312D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4019    5.2575    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.3884    4.2710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7629    6.6051    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  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
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 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
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (340)
459

>  <Formula> (340)
C17H18N2O6

>  <MolWeight> (340)
346.33462

>  <Item Name> (340)
Nifedipine (Adalat)

>  <Catalog Number> (340)
S1808

>  <Synonyms> (340)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia

>  <Target> (340)
Calcium Channel

>  <Form> (340)
Free Base

>  <URL> (340)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

>  <CAS Number> (340)
21829-25-4

>  <ALogP> (340)
1.766

>  <HBA_Count> (340)
4

>  <HBD_Count> (340)
1

>  <Num_RotatableBonds> (340)
6

$$$$
Azatadine dimaleate.cdx
csChFnd80/05111810312D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.0965    7.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070    5.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034    5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8891    7.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    8.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8822    8.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    4.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    6.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7308    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    7.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    6.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199    5.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   11.6233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328    8.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    9.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   12.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    8.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    9.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    9.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    8.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    7.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    8.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    8.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    7.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    4.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    5.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    5.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    4.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    4.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6433    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  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
  9 15  2  0  0  0  0
 10 12  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  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
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 11 19  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  3  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  3  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  CFW  26 B_NG_STER 3
M  CFW  33 B_NG_STER 3
M  END
>  <Mol_ID> (341)
460

>  <Formula> (341)
C28H30N2O8

>  <MolWeight> (341)
522.5464

>  <Item Name> (341)
Azatadine maleate

>  <Catalog Number> (341)
S3186

>  <Synonyms> (341)
N/A

>  <Target> (341)
Histamine Receptor

>  <Form> (341)
Maleate

>  <URL> (341)
http://www.selleckchem.com/products/azatadine-dimaleate.html

>  <CAS Number> (341)
3978-86-7

>  <ALogP> (341)
1.128

>  <HBA_Count> (341)
5

>  <HBD_Count> (341)
0

>  <Num_RotatableBonds> (341)
4

$$$$
Baricitinib.cdx
csChFnd80/05111810312D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    0.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688    1.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7734    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907    2.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    3.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    4.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3950    8.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    6.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    5.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    6.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324    7.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1433    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1433    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  3  0  0  0  0
  3  6  1  0  0  0  0
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 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
 22 23  2  0  0  0  0
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 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (342)
461

>  <Formula> (342)
C16H17N7O2S

>  <MolWeight> (342)
371.41688

>  <Item Name> (342)
Baricitinib (LY3009104)

>  <Catalog Number> (342)
S2851

>  <Synonyms> (342)
INCB 28050

>  <Target> (342)
JAK

>  <Form> (342)
Free Base

>  <URL> (342)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

>  <CAS Number> (342)
1187594-09-7

>  <ALogP> (342)
0.36

>  <HBA_Count> (342)
5

>  <HBD_Count> (342)
1

>  <Num_RotatableBonds> (342)
5

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/05111810312D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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  2 12  1  0  0  0  0
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M  END
>  <Mol_ID> (343)
463

>  <Formula> (343)
C9H5Cl2NO

>  <MolWeight> (343)
214.0481

>  <Item Name> (343)
Chloroxine

>  <Catalog Number> (343)
S1839

>  <Synonyms> (343)
Capitrol

>  <Target> (343)
Antifection

>  <Form> (343)
Free Base

>  <URL> (343)
http://www.selleckchem.com/products/Chloroxine.html

>  <CAS Number> (343)
773-76-2

>  <ALogP> (343)
3.103

>  <HBA_Count> (343)
1

>  <HBD_Count> (343)
1

>  <Num_RotatableBonds> (343)
0

$$$$
CEENU (lomustine).cdx
csChFnd80/05111810312D

 15 15  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
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    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    2.8073    0.0000 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  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
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (344)
464

>  <Formula> (344)
C9H16ClN3O2

>  <MolWeight> (344)
233.69524

>  <Item Name> (344)
Lomustine (CeeNU)

>  <Catalog Number> (344)
S1840

>  <Synonyms> (344)
CCNU

>  <Target> (344)
DNA/RNA Synthesis

>  <Form> (344)
Free Base

>  <URL> (344)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

>  <CAS Number> (344)
13010-47-4

>  <ALogP> (344)
2.394

>  <HBA_Count> (344)
2

>  <HBD_Count> (344)
1

>  <Num_RotatableBonds> (344)
4

$$$$
CHENIX (chenodiol).cdx
csChFnd80/05111810312D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8101    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    7.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    8.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  6  0  0  0
  8 19  1  6  0  0  0
  5 20  1  1  0  0  0
  4 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (345)
465

>  <Formula> (345)
C24H40O4

>  <MolWeight> (345)
392.572

>  <Item Name> (345)
Chenodeoxycholic acid

>  <Catalog Number> (345)
S1843

>  <Synonyms> (345)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid

>  <Target> (345)
NULL

>  <Form> (345)
Free Base

>  <URL> (345)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

>  <CAS Number> (345)
474-25-9

>  <ALogP> (345)
4.014

>  <HBA_Count> (345)
1

>  <HBD_Count> (345)
2

>  <Num_RotatableBonds> (345)
4

$$$$
cimetidine.cdx
csChFnd80/05111810312D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (346)
466

>  <Formula> (346)
C10H16N6S

>  <MolWeight> (346)
252.33924

>  <Item Name> (346)
Cimetidine (Tagamet)

>  <Catalog Number> (346)
S1845

>  <Synonyms> (346)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

>  <Target> (346)
NULL

>  <Form> (346)
Free Base

>  <URL> (346)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

>  <CAS Number> (346)
51481-61-9

>  <ALogP> (346)
0.007

>  <HBA_Count> (346)
2

>  <HBD_Count> (346)
3

>  <Num_RotatableBonds> (346)
7

$$$$
clemastine fumarate.cdx
csChFnd80/05111810312D

 32 33  0  0  0  0  0  0  0  0999 V2000
    8.2569    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    6.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    6.4325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8404    4.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    4.2067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0386    2.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9836    7.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    6.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    7.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    8.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  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
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
  8 18  1  6  0  0  0
 17 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 17  1  0  0  0  0
 13 24  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  1  0  0  0  0
 26 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (347)
467

>  <Formula> (347)
C25H30ClNO5

>  <MolWeight> (347)
459.9624

>  <Item Name> (347)
Clemastine Fumarate

>  <Catalog Number> (347)
S1847

>  <Synonyms> (347)
Tavist, Agasten

>  <Target> (347)
Histamine Receptor

>  <Form> (347)
Fumarate

>  <URL> (347)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

>  <CAS Number> (347)
14976-57-9

>  <ALogP> (347)
1.81

>  <HBA_Count> (347)
3

>  <HBD_Count> (347)
0

>  <Num_RotatableBonds> (347)
8

$$$$
Methylthiouracil.cdx
csChFnd80/05111810312D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 S   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
  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
  1  6  1  0  0  0  0
  3  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (348)
469

>  <Formula> (348)
C5H6N2OS

>  <MolWeight> (348)
142.17894

>  <Item Name> (348)
Methylthiouracil

>  <Catalog Number> (348)
S3138

>  <Synonyms> (348)
N/A

>  <Target> (348)
Others

>  <Form> (348)
Free Base

>  <URL> (348)
http://www.selleckchem.com/products/methylthiouracil.html

>  <CAS Number> (348)
56-04-2

>  <ALogP> (348)
0.595

>  <HBA_Count> (348)
1

>  <HBD_Count> (348)
2

>  <Num_RotatableBonds> (348)
0

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/05111810312D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (349)
470

>  <Formula> (349)
C6H7N3O

>  <MolWeight> (349)
137.13928

>  <Item Name> (349)
Isoniazid (Tubizid)

>  <Catalog Number> (349)
S1937

>  <Synonyms> (349)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (349)
Angiogenesis

>  <Form> (349)
Free Base

>  <URL> (349)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

>  <CAS Number> (349)
54-85-3

>  <ALogP> (349)
-0.811

>  <HBA_Count> (349)
2

>  <HBD_Count> (349)
2

>  <Num_RotatableBonds> (349)
1

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/05111810312D

 35 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4606    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2703    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5679    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1630    3.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0606    2.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 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 19  1  0  0  0  0
 21 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  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
 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (350)
471

>  <Formula> (350)
C24H32N2O9

>  <MolWeight> (350)
492.51888

>  <Item Name> (350)
Enalapril maleate (Vasotec)

>  <Catalog Number> (350)
S1941

>  <Synonyms> (350)
Glioten, Renitec

>  <Target> (350)
Opioid Receptor

>  <Form> (350)
Maleate

>  <URL> (350)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

>  <CAS Number> (350)
76095-16-4

>  <ALogP> (350)
-0.502

>  <HBA_Count> (350)
6

>  <HBD_Count> (350)
1

>  <Num_RotatableBonds> (350)
12

$$$$
MENADIONE (menadione).cdx
csChFnd80/05111810312D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (351)
472

>  <Formula> (351)
C11H8O2

>  <MolWeight> (351)
172.18002

>  <Item Name> (351)
Menadione

>  <Catalog Number> (351)
S1949

>  <Synonyms> (351)
Vitamin K3

>  <Target> (351)
DNA/RNA Synthesis,phosphatase

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/Menadione.html

>  <CAS Number> (351)
58-27-5

>  <ALogP> (351)
2.204

>  <HBA_Count> (351)
2

>  <HBD_Count> (351)
0

>  <Num_RotatableBonds> (351)
0

$$$$
Methoxsalen.cdx
csChFnd80/05111810312D

 16 18  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 O   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
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (352)
473

>  <Formula> (352)
C12H8O4

>  <MolWeight> (352)
216.18952

>  <Item Name> (352)
Methoxsalen (Oxsoralen)

>  <Catalog Number> (352)
S1952

>  <Synonyms> (352)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (352)
P450 (e.g. CYP17)

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

>  <CAS Number> (352)
298-81-7

>  <ALogP> (352)
2.187

>  <HBA_Count> (352)
4

>  <HBD_Count> (352)
0

>  <Num_RotatableBonds> (352)
1

$$$$
Miconazole nitrate.cdx
csChFnd80/05111810312D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5248    1.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7373    2.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7373    3.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9455    1.6212    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 19  2  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (353)
474

>  <Formula> (353)
C18H15Cl4N3O4

>  <MolWeight> (353)
479.1414

>  <Item Name> (353)
Miconazole nitrate

>  <Catalog Number> (353)
S1956

>  <Synonyms> (353)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (353)
Antifection

>  <Form> (353)
Nitrate

>  <URL> (353)
http://www.selleckchem.com/products/Miconazole-nitrate.html

>  <CAS Number> (353)
22832-87-7

>  <ALogP> (353)
4.387

>  <HBA_Count> (353)
2

>  <HBD_Count> (353)
0

>  <Num_RotatableBonds> (353)
6

$$$$
MYSOLINE (primidone).cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    2.4249    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
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7349    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  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 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
  5 16  2  0  0  0  0
M  END
>  <Mol_ID> (354)
475

>  <Formula> (354)
C12H14N2O2

>  <MolWeight> (354)
218.25176

>  <Item Name> (354)
Primidone (Mysoline)

>  <Catalog Number> (354)
S1965

>  <Synonyms> (354)
Mysoline, Neurosyn, Mylepsin

>  <Target> (354)
Sodium Channel

>  <Form> (354)
Free Base

>  <URL> (354)
http://www.selleckchem.com/products/Primidone(Mysoline).html

>  <CAS Number> (354)
125-33-7

>  <ALogP> (354)
0.931

>  <HBA_Count> (354)
2

>  <HBD_Count> (354)
2

>  <Num_RotatableBonds> (354)
2

$$$$
Nefiracetam.cdx
csChFnd80/05111810312D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    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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 17  2  1  0  0  0  0
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M  END
>  <Mol_ID> (355)
476

>  <Formula> (355)
C14H18N2O2

>  <MolWeight> (355)
246.30492

>  <Item Name> (355)
Nefiracetam (Translon)

>  <Catalog Number> (355)
S1969

>  <Synonyms> (355)
DM 9384, Translon, DZL-221

>  <Target> (355)
GABA Receptor

>  <Form> (355)
Free Base

>  <URL> (355)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

>  <CAS Number> (355)
77191-36-7

>  <ALogP> (355)
1.443

>  <HBA_Count> (355)
2

>  <HBD_Count> (355)
1

>  <Num_RotatableBonds> (355)
3

$$$$
Nicorandil.cdx
csChFnd80/05111810312D

 15 15  0  0  0  0  0  0  0  0999 V2000
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    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (356)
477

>  <Formula> (356)
C8H9N3O4

>  <MolWeight> (356)
211.17476

>  <Item Name> (356)
Nicorandil (Ikorel)

>  <Catalog Number> (356)
S1971

>  <Synonyms> (356)
Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Sigmart

>  <Target> (356)
Potassium Channel

>  <Form> (356)
Free Base

>  <URL> (356)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

>  <CAS Number> (356)
65141-46-0

>  <ALogP> (356)
1.758

>  <HBA_Count> (356)
3

>  <HBD_Count> (356)
1

>  <Num_RotatableBonds> (356)
5

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/05111810312D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 16 10  1  0  0  0  0
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 20 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
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M  END
>  <Mol_ID> (357)
478

>  <Formula> (357)
C32H37NO8

>  <MolWeight> (357)
563.63808

>  <Item Name> (357)
Tamoxifen Citrate (Nolvadex)

>  <Catalog Number> (357)
S1972

>  <Synonyms> (357)
Istubal

>  <Target> (357)
Estrogen/progestogen Receptor

>  <Form> (357)
Citrate

>  <URL> (357)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

>  <CAS Number> (357)
54965-24-1

>  <ALogP> (357)
1.966

>  <HBA_Count> (357)
4

>  <HBD_Count> (357)
0

>  <Num_RotatableBonds> (357)
13

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/05111810312D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  3  1  0  0  0  0
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M  END
>  <Mol_ID> (358)
479

>  <Formula> (358)
C18H24BrNO4

>  <MolWeight> (358)
398.29146

>  <Item Name> (358)
Methscopolamine (Pamine)

>  <Catalog Number> (358)
S1978

>  <Synonyms> (358)
N/A

>  <Target> (358)
AChR

>  <Form> (358)
quaternary-N bromide salt

>  <URL> (358)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

>  <CAS Number> (358)
155-41-9

>  <ALogP> (358)
-2.949

>  <HBA_Count> (358)
3

>  <HBD_Count> (358)
1

>  <Num_RotatableBonds> (358)
5

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/05111810312D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  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
  6 10  2  0  0  0  0
  4 11  2  0  0  0  0
M  END
>  <Mol_ID> (359)
480

>  <Formula> (359)
C7H10N2OS

>  <MolWeight> (359)
170.2321

>  <Item Name> (359)
Propylthiouracil

>  <Catalog Number> (359)
S1988

>  <Synonyms> (359)
6-n-Propylthiouracil

>  <Target> (359)
Others

>  <Form> (359)
Free Base

>  <URL> (359)
http://www.selleckchem.com/products/Propylthiouracil.html

>  <CAS Number> (359)
51-52-5

>  <ALogP> (359)
1.575

>  <HBA_Count> (359)
1

>  <HBD_Count> (359)
2

>  <Num_RotatableBonds> (359)
2

$$$$
untitled.cdx
csChFnd80/05111810312D

 31 33  0  0  0  0  0  0  0  0999 V2000
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S2001

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N/A

>  <Target> (360)
Integrase

>  <Form> (360)
Free Base

>  <URL> (360)
http://www.selleckchem.com/products/Elvitegravir.html

>  <CAS Number> (360)
697761-98-1

>  <ALogP> (360)
4.665

>  <HBA_Count> (360)
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1

>  <Num_RotatableBonds> (360)
7

$$$$
untitled.cdx
csChFnd80/05111810312D

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482

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>  <Item Name> (361)
Maraviroc

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S2003

>  <Synonyms> (361)
UK-427857, Celsentri

>  <Target> (361)
CCR5

>  <Form> (361)
Free Base

>  <URL> (361)
http://www.selleckchem.com/products/Maraviroc.html

>  <CAS Number> (361)
376348-65-1

>  <ALogP> (361)
3.921

>  <HBA_Count> (361)
3

>  <HBD_Count> (361)
1

>  <Num_RotatableBonds> (361)
8

$$$$
Raltegravir.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (362)
483

>  <Formula> (362)
C20H21FN6O5

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444.4163432

>  <Item Name> (362)
Raltegravir (MK-0518)

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S2005

>  <Synonyms> (362)
Isentress

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Integrase

>  <Form> (362)
Free Base

>  <URL> (362)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

>  <CAS Number> (362)
518048-05-0

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-0.291

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7

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3

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6

$$$$
pyrimethamine.cdx
csChFnd80/05111810312D

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>  <Formula> (363)
C12H13ClN4

>  <MolWeight> (363)
248.71142

>  <Item Name> (363)
Pyrimethamine

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S2006

>  <Synonyms> (363)
Daraprim

>  <Target> (363)
NULL

>  <Form> (363)
Free Base

>  <URL> (363)
http://www.selleckchem.com/products/Pyrimethamine.html

>  <CAS Number> (363)
58-14-0

>  <ALogP> (363)
2.75

>  <HBA_Count> (363)
2

>  <HBD_Count> (363)
2

>  <Num_RotatableBonds> (363)
2

$$$$
Sulindac.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (364)
485

>  <Formula> (364)
C20H17FO3S

>  <MolWeight> (364)
356.4105832

>  <Item Name> (364)
Sulindac (Clinoril)

>  <Catalog Number> (364)
S2007

>  <Synonyms> (364)
Clinoril, Aflodac, Sulreuma

>  <Target> (364)
NULL

>  <Form> (364)
Free Base

>  <URL> (364)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

>  <CAS Number> (364)
38194-50-2

>  <ALogP> (364)
3.639

>  <HBA_Count> (364)
2

>  <HBD_Count> (364)
0

>  <Num_RotatableBonds> (364)
4

$$$$
Silibinin.cdx
csChFnd80/05111810312D

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    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  1  0  0  0
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 14 15  1  0  0  0  0
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 21 16  2  0  0  0  0
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M  END
>  <Mol_ID> (365)
488

>  <Formula> (365)
C25H22O10

>  <MolWeight> (365)
482.43618

>  <Item Name> (365)
Silibinin (Silybin)

>  <Catalog Number> (365)
S2357

>  <Synonyms> (365)
Silybin

>  <Target> (365)
Others

>  <Form> (365)
Free Base

>  <URL> (365)
http://www.selleckchem.com/products/Silibinin(Silybin).html

>  <CAS Number> (365)
22888-70-6

>  <ALogP> (365)
2.592

>  <HBA_Count> (365)
5

>  <HBD_Count> (365)
5

>  <Num_RotatableBonds> (365)
4

$$$$
Troxerutin.cdx
csChFnd80/05111810312D

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    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1739    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  6 33  1  0  0  0  0
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 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
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 43 49  1  6  0  0  0
 41 50  1  1  0  0  0
 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (366)
495

>  <Formula> (366)
C33H42O19

>  <MolWeight> (366)
742.67518

>  <Item Name> (366)
Troxerutin

>  <Catalog Number> (366)
S2369

>  <Synonyms> (366)
Trihydroxyethylrutin, Troxerutin

>  <Target> (366)
Thrombin

>  <Form> (366)
Free Base

>  <URL> (366)
http://www.selleckchem.com/products/Troxerutin.html

>  <CAS Number> (366)
7085-55-4

>  <ALogP> (366)
-2.1

>  <HBA_Count> (366)
9

>  <HBD_Count> (366)
10

>  <Num_RotatableBonds> (366)
15

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (367)
499

>  <Formula> (367)
C21H27ClN2O3

>  <MolWeight> (367)
390.90368

>  <Item Name> (367)
Yohimbine hydrochloride (Antagonil)

>  <Catalog Number> (367)
S2373

>  <Synonyms> (367)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride

>  <Target> (367)
NULL

>  <Form> (367)
Hydrochloride

>  <URL> (367)
http://www.selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

>  <CAS Number> (367)
65-19-0

>  <ALogP> (367)
3.204

>  <HBA_Count> (367)
2

>  <HBD_Count> (367)
2

>  <Num_RotatableBonds> (367)
2

$$$$
5-HTP.cdx
csChFnd80/05111810312D

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    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4622    4.8963    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8933    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    7.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    6.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    4.6062    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
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 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (368)
500

>  <Formula> (368)
C11H12N2O3

>  <MolWeight> (368)
220.22458

>  <Item Name> (368)
5-hydroxytryptophan (5-HTP)

>  <Catalog Number> (368)
S2374

>  <Synonyms> (368)
N/A

>  <Target> (368)
Others

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

>  <CAS Number> (368)
56-69-9

>  <ALogP> (368)
-1.554

>  <HBA_Count> (368)
1

>  <HBD_Count> (368)
3

>  <Num_RotatableBonds> (368)
3

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/05111810312D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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 10  5  1  0  0  0  0
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 14 10  2  0  0  0  0
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 29 50  1  6  0  0  0
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 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (369)
502

>  <Formula> (369)
C42H65NO16

>  <MolWeight> (369)
839.9626

>  <Item Name> (369)
Ammonium Glycyrrhizinate (AMGZ)

>  <Catalog Number> (369)
S2376

>  <Synonyms> (369)
AMGZ

>  <Target> (369)
Dehydrogenase

>  <Form> (369)
Glycyrrhizic acid salt

>  <URL> (369)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

>  <CAS Number> (369)
1407-03-0

>  <ALogP> (369)
-0.915

>  <HBA_Count> (369)
8

>  <HBD_Count> (369)
5

>  <Num_RotatableBonds> (369)
7

$$$$
D-Mannitol.cdx
csChFnd80/05111810312D

 12 11  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
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    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  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  3  9  1  6  0  0  0
  6 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  1  0  0  0
M  END
>  <Mol_ID> (370)
506

>  <Formula> (370)
C6H14O6

>  <MolWeight> (370)
182.17176

>  <Item Name> (370)
D-Mannitol (Osmitrol)

>  <Catalog Number> (370)
S2381

>  <Synonyms> (370)
Mannitol, Osmitrol, Osmofundin

>  <Target> (370)
Others

>  <Form> (370)
Free Base

>  <URL> (370)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

>  <CAS Number> (370)
69-65-8

>  <ALogP> (370)
-2.941

>  <HBA_Count> (370)
0

>  <HBD_Count> (370)
6

>  <Num_RotatableBonds> (370)
5

$$$$
L-carnitine.cdx
csChFnd80/05111810312D

 11 10  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
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (371)
511

>  <Formula> (371)
C7H15NO3

>  <MolWeight> (371)
161.1989

>  <Item Name> (371)
L-carnitine (Levocarnitine)

>  <Catalog Number> (371)
S2388

>  <Synonyms> (371)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (371)
Others

>  <Form> (371)
quaternary-N  salt

>  <URL> (371)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

>  <CAS Number> (371)
541-15-1

>  <ALogP> (371)
-3.29

>  <HBA_Count> (371)
0

>  <HBD_Count> (371)
1

>  <Num_RotatableBonds> (371)
4

$$$$
Sorbitol.cdx
csChFnd80/05111810312D

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    7.2788    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (372)
515

>  <Formula> (372)
C6H14O6

>  <MolWeight> (372)
182.17176

>  <Item Name> (372)
Sorbitol (Glucitol)

>  <Catalog Number> (372)
S2393

>  <Synonyms> (372)
Glucitol

>  <Target> (372)
Others

>  <Form> (372)
Free Base

>  <URL> (372)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

>  <CAS Number> (372)
50-70-4

>  <ALogP> (372)
-2.941

>  <HBA_Count> (372)
0

>  <HBD_Count> (372)
6

>  <Num_RotatableBonds> (372)
5

$$$$
Pramipexole.cdx
csChFnd80/05111810312D

 17 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    4.2583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8329    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.4257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    3.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    4.6910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    3.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4781    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    2.5421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.5421    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  1  1  0  0  0  0
  1  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
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (373)
519

>  <Formula> (373)
C10H21Cl2N3OS

>  <MolWeight> (373)
302.26424

>  <Item Name> (373)
Pramipexole dihydrochloride monohydrate

>  <Catalog Number> (373)
S2011

>  <Synonyms> (373)
Mirapex

>  <Target> (373)
Dopamine Receptor

>  <Form> (373)
Dihydrochloride monohydrate

>  <URL> (373)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

>  <CAS Number> (373)
191217-81-9

>  <ALogP> (373)
1.94

>  <HBA_Count> (373)
1

>  <HBD_Count> (373)
2

>  <Num_RotatableBonds> (373)
3

$$$$
TRANCOPAL (chlormezanone).cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 N   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
    6.0538    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    0.8851    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  8  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  0  0  0  0
M  END
>  <Mol_ID> (374)
520

>  <Formula> (374)
C11H12ClNO3S

>  <MolWeight> (374)
273.73588

>  <Item Name> (374)
Chlormezanone (Trancopal)

>  <Catalog Number> (374)
S2021

>  <Synonyms> (374)
Trancopal

>  <Target> (374)
Others

>  <Form> (374)
Free Base

>  <URL> (374)
http://www.selleckchem.com/products/Chlormezanone(Trancopal).html

>  <CAS Number> (374)
80-77-3

>  <ALogP> (374)
1.559

>  <HBA_Count> (374)
3

>  <HBD_Count> (374)
0

>  <Num_RotatableBonds> (374)
1

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/05111810312D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 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 14  1  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 21  1  0  0  0  0
 24 25  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
 25 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
 32 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
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (375)
521

>  <Formula> (375)
C33H34N6O6

>  <MolWeight> (375)
610.65966

>  <Item Name> (375)
Candesartan cilexetil (Atacand)

>  <Catalog Number> (375)
S2037

>  <Synonyms> (375)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116

>  <Target> (375)
RAAS

>  <Form> (375)
Free Base

>  <URL> (375)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

>  <CAS Number> (375)
145040-37-5

>  <ALogP> (375)
6.913

>  <HBA_Count> (375)
10

>  <HBD_Count> (375)
1

>  <Num_RotatableBonds> (375)
13

$$$$
dextrose.cdx
csChFnd80/05111810312D

 12 11  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  2  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   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
    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
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    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
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  7 12  2  0  0  0  0
M  END
>  <Mol_ID> (376)
522

>  <Formula> (376)
C6H12O6

>  <MolWeight> (376)
180.15588

>  <Item Name> (376)
Dextrose (D-glucose)

>  <Catalog Number> (376)
S2123

>  <Synonyms> (376)
D-glucose, Grape sugar

>  <Target> (376)
Others

>  <Form> (376)
Free Base

>  <URL> (376)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

>  <CAS Number> (376)
50-99-7

>  <ALogP> (376)
-2.791

>  <HBA_Count> (376)
1

>  <HBD_Count> (376)
5

>  <Num_RotatableBonds> (376)
5

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/05111810312D

 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  1  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  6  0  0  0
M  END
>  <Mol_ID> (377)
523

>  <Formula> (377)
C5H10O5

>  <MolWeight> (377)
150.1299

>  <Item Name> (377)
Xylose

>  <Catalog Number> (377)
S2124

>  <Synonyms> (377)
N/A

>  <Target> (377)
Others

>  <Form> (377)
Free Base

>  <URL> (377)
http://www.selleckchem.com/products/Xylose.html

>  <CAS Number> (377)
25990-60-7

>  <ALogP> (377)
-2.28

>  <HBA_Count> (377)
1

>  <HBD_Count> (377)
4

>  <Num_RotatableBonds> (377)
4

$$$$
mestranol.cdx
csChFnd80/05111810312D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7869    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8101    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  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
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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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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (378)
524

>  <Formula> (378)
C21H26O2

>  <MolWeight> (378)
310.42994

>  <Item Name> (378)
Mestranol

>  <Catalog Number> (378)
S2125

>  <Synonyms> (378)
N/A

>  <Target> (378)
NULL

>  <Form> (378)
Free Base

>  <URL> (378)
http://www.selleckchem.com/products/Mestranol.html

>  <CAS Number> (378)
72-33-3

>  <ALogP> (378)
5.112

>  <HBA_Count> (378)
1

>  <HBD_Count> (378)
0

>  <Num_RotatableBonds> (378)
1

$$$$
S-(+)-Rolipram.cdx
csChFnd80/05111810312D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (379)
525

>  <Formula> (379)
C16H21NO3

>  <MolWeight> (379)
275.34284

>  <Item Name> (379)
S-(+)-Rolipram

>  <Catalog Number> (379)
S2127

>  <Synonyms> (379)
N/A

>  <Target> (379)
PDE

>  <Form> (379)
Free Base

>  <URL> (379)
http://www.selleckchem.com/products/sRolipram.html

>  <CAS Number> (379)
85416-73-5

>  <ALogP> (379)
2.349

>  <HBA_Count> (379)
3

>  <HBD_Count> (379)
1

>  <Num_RotatableBonds> (379)
4

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/05111810312D

 52 54  0  0  0  0  0  0  0  0999 V2000
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   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0668   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713   14.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520   12.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7764   11.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1151   13.7751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265   13.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265   11.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7698   11.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7680   13.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058   12.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040   10.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668   15.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334   12.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    7.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404    7.5393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.0569    5.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1151    7.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3265    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3265    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    5.2304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864    6.4156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7698    5.2304    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
  2  4  2  0  0  0  0
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  8  9  1  0  0  0  0
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 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 32  1  0  0  0  0
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 42 51  1  1  0  0  0
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M  END
>  <Mol_ID> (380)
526

>  <Formula> (380)
C34H50N2O11S

>  <MolWeight> (380)
694.8326

>  <Item Name> (380)
Atropine sulfate monohydrate

>  <Catalog Number> (380)
S2130

>  <Synonyms> (380)
N/A

>  <Target> (380)
AChR

>  <Form> (380)
Sulfate monohydrate

>  <URL> (380)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

>  <CAS Number> (380)
5908-99-6

>  <ALogP> (380)
2.628

>  <HBA_Count> (380)
4

>  <HBD_Count> (380)
2

>  <Num_RotatableBonds> (380)
10

$$$$
Roflumilast.cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    0.7024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  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
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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M  END
>  <Mol_ID> (381)
527

>  <Formula> (381)
C17H14Cl2F2N2O3

>  <MolWeight> (381)
403.2074664

>  <Item Name> (381)
Roflumilast (Daxas)

>  <Catalog Number> (381)
S2131

>  <Synonyms> (381)
Daxas

>  <Target> (381)
PDE

>  <Form> (381)
Free Base

>  <URL> (381)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

>  <CAS Number> (381)
162401-32-3

>  <ALogP> (381)
4.402

>  <HBA_Count> (381)
4

>  <HBD_Count> (381)
1

>  <Num_RotatableBonds> (381)
7

$$$$
E7080.cdx
csChFnd80/05111810312D

 30 33  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (382)
528

>  <Formula> (382)
C21H19ClN4O4

>  <MolWeight> (382)
426.85296

>  <Item Name> (382)
E7080 (Lenvatinib)

>  <Catalog Number> (382)
S1164

>  <Synonyms> (382)
N/A

>  <Target> (382)
VEGFR

>  <Form> (382)
Free Base

>  <URL> (382)
http://www.selleckchem.com/products/E7080.html

>  <CAS Number> (382)
417716-92-8

>  <ALogP> (382)
2.832

>  <HBA_Count> (382)
5

>  <HBD_Count> (382)
3

>  <Num_RotatableBonds> (382)
6

$$$$
Biotin.cdx
csChFnd80/05111810312D

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.7008    2.5353    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  1  0  0  0  0
  1  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
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  9 14  2  0  0  0  0
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M  END
>  <Mol_ID> (383)
530

>  <Formula> (383)
C10H16N2O3S

>  <MolWeight> (383)
244.31064

>  <Item Name> (383)
Biotin (Vitamin B7)

>  <Catalog Number> (383)
S3130

>  <Synonyms> (383)
N/A

>  <Target> (383)
Vitamin

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/biotin-vitamin-b7.html

>  <CAS Number> (383)
58-85-5

>  <ALogP> (383)
0.67

>  <HBA_Count> (383)
2

>  <HBD_Count> (383)
2

>  <Num_RotatableBonds> (383)
5

$$$$
Dexamethasone acetate.cdx
csChFnd80/05111810312D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (384)
531

>  <Formula> (384)
C24H31FO6

>  <MolWeight> (384)
434.4977432

>  <Item Name> (384)
Dexamethasone acetate

>  <Catalog Number> (384)
S3124

>  <Synonyms> (384)
N/A

>  <Target> (384)
IL Receptor,Autophagy

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/dexamethasone-acetate.html

>  <CAS Number> (384)
1177-87-3

>  <ALogP> (384)
2.087

>  <HBA_Count> (384)
4

>  <HBD_Count> (384)
1

>  <Num_RotatableBonds> (384)
4

$$$$
Ethynodiol diacetate.cdx
csChFnd80/05111810312D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (385)
532

>  <Formula> (385)
C24H32O4

>  <MolWeight> (385)
384.50848

>  <Item Name> (385)
Ethynodiol diacetate

>  <Catalog Number> (385)
S3160

>  <Synonyms> (385)
N/A

>  <Target> (385)
Estrogen/progestogen Receptor

>  <Form> (385)
Free Base

>  <URL> (385)
http://www.selleckchem.com/products/ethynodiol-diacetate.html

>  <CAS Number> (385)
297-76-7

>  <ALogP> (385)
4.973

>  <HBA_Count> (385)
4

>  <HBD_Count> (385)
0

>  <Num_RotatableBonds> (385)
4

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/05111810312D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.3000    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5920    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (386)
533

>  <Formula> (386)
C17H22ClNO

>  <MolWeight> (386)
291.81568

>  <Item Name> (386)
Atomoxetine HCl

>  <Catalog Number> (386)
S3175

>  <Synonyms> (386)
N/A

>  <Target> (386)
5-HT Receptor

>  <Form> (386)
HCl

>  <URL> (386)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

>  <CAS Number> (386)
82248-59-7

>  <ALogP> (386)
3.959

>  <HBA_Count> (386)
1

>  <HBD_Count> (386)
1

>  <Num_RotatableBonds> (386)
6

$$$$
Methenamine.cdx
csChFnd80/05111810312D

 10 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    3.4046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  2  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (387)
536

>  <Formula> (387)
C6H12N4

>  <MolWeight> (387)
140.18628

>  <Item Name> (387)
Methenamine (Mandelamine)

>  <Catalog Number> (387)
S3139

>  <Synonyms> (387)
N/A

>  <Target> (387)
Antifection

>  <Form> (387)
Free Base

>  <URL> (387)
http://www.selleckchem.com/products/methenamine-mandelamine.html

>  <CAS Number> (387)
100-97-0

>  <ALogP> (387)
0.085

>  <HBA_Count> (387)
0

>  <HBD_Count> (387)
0

>  <Num_RotatableBonds> (387)
0

$$$$
Moguisteine.cdx
csChFnd80/05111810312D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0752    4.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (388)
537

>  <Formula> (388)
C16H21NO5S

>  <MolWeight> (388)
339.40664

>  <Item Name> (388)
Moguisteine

>  <Catalog Number> (388)
S3104

>  <Synonyms> (388)
N/A

>  <Target> (388)
Others

>  <Form> (388)
Free Base

>  <URL> (388)
http://www.selleckchem.com/products/moguisteine.html

>  <CAS Number> (388)
119637-67-1

>  <ALogP> (388)
2.212

>  <HBA_Count> (388)
5

>  <HBD_Count> (388)
0

>  <Num_RotatableBonds> (388)
8

$$$$
Nadifloxacin.cdx
csChFnd80/05111810312D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
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 13 19  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (389)
538

>  <Formula> (389)
C19H21FN2O4

>  <MolWeight> (389)
360.3794432

>  <Item Name> (389)
Nadifloxacin

>  <Catalog Number> (389)
S3105

>  <Synonyms> (389)
Nadixa

>  <Target> (389)
Antifection

>  <Form> (389)
Free Base

>  <URL> (389)
http://www.selleckchem.com/products/nadifloxacin.html

>  <CAS Number> (389)
124858-35-1

>  <ALogP> (389)
1.865

>  <HBA_Count> (389)
2

>  <HBD_Count> (389)
1

>  <Num_RotatableBonds> (389)
2

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/05111810312D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.1550    1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1650    2.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    1.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 18 19  1  0  0  0  0
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  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (390)
539

>  <Formula> (390)
C20H24ClN

>  <MolWeight> (390)
313.86426

>  <Item Name> (390)
Amitriptyline HCl

>  <Catalog Number> (390)
S3183

>  <Synonyms> (390)
N/A

>  <Target> (390)
5-HT Receptor

>  <Form> (390)
HCl

>  <URL> (390)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

>  <CAS Number> (390)
549-18-8

>  <ALogP> (390)
5.154

>  <HBA_Count> (390)
0

>  <HBD_Count> (390)
0

>  <Num_RotatableBonds> (390)
3

$$$$
LDE225.cdx
csChFnd80/05111810312D

 35 38  0  0  0  0  0  0  0  0999 V2000
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   13.2830    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (391)
540

>  <Formula> (391)
C26H26F3N3O3

>  <MolWeight> (391)
485.4981496

>  <Item Name> (391)
LDE225 (NVP-LDE225, Erismodegib)

>  <Catalog Number> (391)
S2151

>  <Synonyms> (391)
N/A

>  <Target> (391)
Smoothened

>  <Form> (391)
Free Base

>  <URL> (391)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

>  <CAS Number> (391)
956697-53-3

>  <ALogP> (391)
6.732

>  <HBA_Count> (391)
4

>  <HBD_Count> (391)
1

>  <Num_RotatableBonds> (391)
6

$$$$
Sitafloxacin hydrate(1.5¸öË®).cdx
csChFnd80/05111810312D

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.4578    5.5425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6703    3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8827    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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A   29
1.5H2O
M  END
>  <Mol_ID> (392)
541

>  <Formula> (392)
C19H18ClF2N3O3R

>  <MolWeight> (392)
409.8143264

>  <Item Name> (392)
Sitafloxacin hydrate

>  <Catalog Number> (392)
S2152

>  <Synonyms> (392)
DU 6859A, DU 6859, DU-6859, LS-184401

>  <Target> (392)
Antifection

>  <Form> (392)
1.5 hydrate

>  <URL> (392)
http://www.selleckchem.com/products/Sitafloxacin(DU-6859A).html

>  <CAS Number> (392)
163253-35-8

>  <ALogP> (392)
0.344

>  <HBA_Count> (392)
2

>  <HBD_Count> (392)
1

>  <Num_RotatableBonds> (392)
3

$$$$
Dabigatran etexilate.cdx
csChFnd80/05111810312D

 46 49  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (393)
542

>  <Formula> (393)
C34H41N7O5

>  <MolWeight> (393)
627.73324

>  <Item Name> (393)
BIBR-1048 (Dabigatran)

>  <Catalog Number> (393)
S2154

>  <Synonyms> (393)
N/A

>  <Target> (393)
Thrombin

>  <Form> (393)
Free Base

>  <URL> (393)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

>  <CAS Number> (393)
211915-06-9

>  <ALogP> (393)
5.751

>  <HBA_Count> (393)
8

>  <HBD_Count> (393)
2

>  <Num_RotatableBonds> (393)
17

$$$$
Tebipenem pivoxil.cdx
csChFnd80/05111810312D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8249    6.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30  9  1  0  0  0  0
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M  END
>  <Mol_ID> (394)
544

>  <Formula> (394)
C22H31N3O6S2

>  <MolWeight> (394)
497.62804

>  <Item Name> (394)
Tebipenem pivoxil (L-084)

>  <Catalog Number> (394)
S2159

>  <Synonyms> (394)
L-084, TBPM-PI, ME1211

>  <Target> (394)
Antifection

>  <Form> (394)
Free Base

>  <URL> (394)
http://www.selleckchem.com/products/Tebipenem-pivoxil(L-084).html

>  <CAS Number> (394)
161715-24-8

>  <ALogP> (394)
1.782

>  <HBA_Count> (394)
6

>  <HBD_Count> (394)
1

>  <Num_RotatableBonds> (394)
10

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/05111810312D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.8958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (395)
547

>  <Formula> (395)
C7H17Cl2N2O3P

>  <MolWeight> (395)
279.101241

>  <Item Name> (395)
Cyclophosphamide monohydrate

>  <Catalog Number> (395)
S2057

>  <Synonyms> (395)
N/A

>  <Target> (395)
DNA alkylator

>  <Form> (395)
Monohydrate

>  <URL> (395)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

>  <CAS Number> (395)
6055-19-2

>  <ALogP> (395)
-0.063

>  <HBA_Count> (395)
2

>  <HBD_Count> (395)
1

>  <Num_RotatableBonds> (395)
5

$$$$
LY2784544.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (396)
549

>  <Formula> (396)
C23H25ClFN7O

>  <MolWeight> (396)
469.9423032

>  <Item Name> (396)
Gandotinib (LY2784544)

>  <Catalog Number> (396)
S2179

>  <Synonyms> (396)
N/A

>  <Target> (396)
JAK

>  <Form> (396)
Free Base

>  <URL> (396)
http://www.selleckchem.com/products/LY2784544.html

>  <CAS Number> (396)
1229236-86-5

>  <ALogP> (396)
3.938

>  <HBA_Count> (396)
4

>  <HBD_Count> (396)
2

>  <Num_RotatableBonds> (396)
6

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/05111810312D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (397)
550

>  <Formula> (397)
C19H19ClN2

>  <MolWeight> (397)
310.82056

>  <Item Name> (397)
Desloratadine

>  <Catalog Number> (397)
S4012

>  <Synonyms> (397)
N/A

>  <Target> (397)
Histamine Receptor

>  <Form> (397)
Free Base

>  <URL> (397)
http://www.selleckchem.com/products/desloratadine.html

>  <CAS Number> (397)
100643-71-8

>  <ALogP> (397)
4.213

>  <HBA_Count> (397)
1

>  <HBD_Count> (397)
1

>  <Num_RotatableBonds> (397)
0

$$$$
Ornidazole.cdx
csChFnd80/05111810312D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4116    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (398)
551

>  <Formula> (398)
C7H10ClN3O3

>  <MolWeight> (398)
219.6256

>  <Item Name> (398)
Ornidazole

>  <Catalog Number> (398)
S3121

>  <Synonyms> (398)
N/A

>  <Target> (398)
Antifection

>  <Form> (398)
Free Base

>  <URL> (398)
http://www.selleckchem.com/products/ornidazole.html

>  <CAS Number> (398)
16773-42-5

>  <ALogP> (398)
0.357

>  <HBA_Count> (398)
1

>  <HBD_Count> (398)
1

>  <Num_RotatableBonds> (398)
4

$$$$
Oxybutynin chloride.cdx
csChFnd80/05111810312D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    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> (399)
552

>  <Formula> (399)
C22H32ClNO3

>  <MolWeight> (399)
393.94738

>  <Item Name> (399)
Oxybutynin chloride

>  <Catalog Number> (399)
S3117

>  <Synonyms> (399)
N/A

>  <Target> (399)
AChR

>  <Form> (399)
Chloride

>  <URL> (399)
http://www.selleckchem.com/products/oxybutynin-chloride.html

>  <CAS Number> (399)
1508-65-2

>  <ALogP> (399)
5.028

>  <HBA_Count> (399)
2

>  <HBD_Count> (399)
0

>  <Num_RotatableBonds> (399)
10

$$$$
MLN9708.cdx
csChFnd80/05111810312D

 34 35  0  0  0  0  0  0  0  0999 V2000
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    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Proteasome

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Antifection

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Free Base

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

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63-74-1

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Formestane.cdx
csChFnd80/05111810312D

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Lentaron(R), 17-dione, CGP-32349, NSC 282175

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Aromatase

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Free Base

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566-48-3

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2

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1

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0

$$$$
Mubritinib.cdx
csChFnd80/05111810312D

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366017-09-6

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$$$$
irinotecan.cdx
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   17.8899    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3152    7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3015    5.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5804    5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7268    7.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5941    7.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3284    9.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7091    4.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    4.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0917    3.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7518    1.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0545    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6546    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    2.7280    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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 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
 19 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 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 33  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (404)
568

>  <Formula> (404)
C33H45ClN4O9

>  <MolWeight> (404)
677.1848

>  <Item Name> (404)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (404)
S2217

>  <Synonyms> (404)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (404)
Topoisomerase

>  <Form> (404)
HCl & trihydrate

>  <URL> (404)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (404)
136572-09-3

>  <ALogP> (404)
3.446

>  <HBA_Count> (404)
6

>  <HBD_Count> (404)
0

>  <Num_RotatableBonds> (404)
5

$$$$
Ipriflavone.cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 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
M  END
>  <Mol_ID> (405)
581

>  <Formula> (405)
C18H16O3

>  <MolWeight> (405)
280.31784

>  <Item Name> (405)
Ipriflavone

>  <Catalog Number> (405)
S2422

>  <Synonyms> (405)
N/A

>  <Target> (405)
Others

>  <Form> (405)
Free Base

>  <URL> (405)
http://www.selleckchem.com/products/ipriflavone.html

>  <CAS Number> (405)
35212-22-7

>  <ALogP> (405)
3.576

>  <HBA_Count> (405)
3

>  <HBD_Count> (405)
0

>  <Num_RotatableBonds> (405)
3

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/05111810312D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3443    1.4406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  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
 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
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  3 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
 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (406)
596

>  <Formula> (406)
C20H25ClN2O5

>  <MolWeight> (406)
408.8759

>  <Item Name> (406)
Amlodipine (Norvasc)

>  <Catalog Number> (406)
S1905

>  <Synonyms> (406)
Istin, Norvasc, Caduet

>  <Target> (406)
Calcium Channel

>  <Form> (406)
Free Base

>  <URL> (406)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

>  <CAS Number> (406)
88150-42-9

>  <ALogP> (406)
1.576

>  <HBA_Count> (406)
5

>  <HBD_Count> (406)
2

>  <Num_RotatableBonds> (406)
10

$$$$
Cyclosporin A.cdx
csChFnd80/05111810312D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  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
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3494    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (407)
597

>  <Formula> (407)
C62H111N11O12

>  <MolWeight> (407)
1202.61124

>  <Item Name> (407)
Cyclosporin A (Cyclosporine A)

>  <Catalog Number> (407)
S2286

>  <Synonyms> (407)
Cyclosporine A

>  <Target> (407)
phosphatase

>  <Form> (407)
Free Base

>  <URL> (407)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (407)
59865-13-3

>  <ALogP> (407)
4.333

>  <HBA_Count> (407)
11

>  <HBD_Count> (407)
5

>  <Num_RotatableBonds> (407)
15

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (408)
599

>  <Formula> (408)
C7H16ClNO3

>  <MolWeight> (408)
197.65984

>  <Item Name> (408)
DL-Carnitine hydrochloride

>  <Catalog Number> (408)
S2293

>  <Synonyms> (408)
N/A

>  <Target> (408)
Others

>  <Form> (408)
Hydrochloride

>  <URL> (408)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

>  <CAS Number> (408)
461-05-2

>  <ALogP> (408)
-4.49

>  <HBA_Count> (408)
1

>  <HBD_Count> (408)
1

>  <Num_RotatableBonds> (408)
4

$$$$
Enoxolone.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (409)
601

>  <Formula> (409)
C30H46O4

>  <MolWeight> (409)
470.68384

>  <Item Name> (409)
Enoxolone (Glycyrrhetin)

>  <Catalog Number> (409)
S2296

>  <Synonyms> (409)
Glycyrrhetin, Uralenic acid

>  <Target> (409)
Dehydrogenase

>  <Form> (409)
Free Base

>  <URL> (409)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

>  <CAS Number> (409)
471-53-4

>  <ALogP> (409)
5.656

>  <HBA_Count> (409)
2

>  <HBD_Count> (409)
1

>  <Num_RotatableBonds> (409)
1

$$$$
Tolbutamide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (410)
609

>  <Formula> (410)
C12H18N2O3S

>  <MolWeight> (410)
270.34792

>  <Item Name> (410)
Tolbutamide

>  <Catalog Number> (410)
S2443

>  <Synonyms> (410)
N/A

>  <Target> (410)
Potassium Channel

>  <Form> (410)
Free Base

>  <URL> (410)
http://www.selleckchem.com/products/tolbutamide.html

>  <CAS Number> (410)
64-77-7

>  <ALogP> (410)
2.336

>  <HBA_Count> (410)
3

>  <HBD_Count> (410)
2

>  <Num_RotatableBonds> (410)
5

$$$$
Nalidixic acid.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (411)
626

>  <Formula> (411)
C12H12N2O3

>  <MolWeight> (411)
232.23528

>  <Item Name> (411)
Nalidixic acid (NegGram)

>  <Catalog Number> (411)
S2328

>  <Synonyms> (411)
NegGram, Nevigramon, Nalidixin, Uronidix

>  <Target> (411)
Topoisomerase

>  <Form> (411)
Free Base

>  <URL> (411)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

>  <CAS Number> (411)
389-08-2

>  <ALogP> (411)
1.176

>  <HBA_Count> (411)
3

>  <HBD_Count> (411)
0

>  <Num_RotatableBonds> (411)
2

$$$$
OROTIC ACID.cdx
csChFnd80/05111810312D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    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
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (412)
631

>  <Formula> (412)
C5H4N2O4

>  <MolWeight> (412)
156.09626

>  <Item Name> (412)
Orotic acid (6-Carboxyuracil)

>  <Catalog Number> (412)
S2336

>  <Synonyms> (412)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan

>  <Target> (412)
Others

>  <Form> (412)
Free Base

>  <URL> (412)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

>  <CAS Number> (412)
65-86-1

>  <ALogP> (412)
-1.152

>  <HBA_Count> (412)
3

>  <HBD_Count> (412)
2

>  <Num_RotatableBonds> (412)
1

$$$$
Piperine.cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (413)
638

>  <Formula> (413)
C17H19NO3

>  <MolWeight> (413)
285.33766

>  <Item Name> (413)
Piperine (1-Piperoylpiperidine)

>  <Catalog Number> (413)
S2344

>  <Synonyms> (413)
Piperin

>  <Target> (413)
P450 (e.g. CYP17)

>  <Form> (413)
Free Base

>  <URL> (413)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

>  <CAS Number> (413)
94-62-2

>  <ALogP> (413)
2.864

>  <HBA_Count> (413)
3

>  <HBD_Count> (413)
0

>  <Num_RotatableBonds> (413)
3

$$$$
Rutin DAB10.cdx
csChFnd80/05111810312D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (414)
642

>  <Formula> (414)
C27H30O16

>  <MolWeight> (414)
610.5175

>  <Item Name> (414)
Rutin (Rutoside)

>  <Catalog Number> (414)
S2350

>  <Synonyms> (414)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin

>  <Target> (414)
NULL

>  <Form> (414)
Free Base

>  <URL> (414)
http://www.selleckchem.com/products/Rutin(Rutoside).html

>  <CAS Number> (414)
153-18-4

>  <ALogP> (414)
-1.158

>  <HBA_Count> (414)
6

>  <HBD_Count> (414)
10

>  <Num_RotatableBonds> (414)
6

$$$$
Amantadine HCl.cdx
csChFnd80/05111810312D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136    2.3841    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  3 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (415)
649

>  <Formula> (415)
C10H18ClN

>  <MolWeight> (415)
187.70962

>  <Item Name> (415)
Amantadine hydrochloride (Symmetrel)

>  <Catalog Number> (415)
S2451

>  <Synonyms> (415)
Symmetrel

>  <Target> (415)
Dopamine Receptor

>  <Form> (415)
Hydrochloride

>  <URL> (415)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

>  <CAS Number> (415)
665-66-7

>  <ALogP> (415)
1.877

>  <HBA_Count> (415)
0

>  <HBD_Count> (415)
1

>  <Num_RotatableBonds> (415)
0

$$$$
Amfebutamone HCl.cdx
csChFnd80/05111810312D

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.9642    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2667    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    1.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (416)
650

>  <Formula> (416)
C13H19Cl2NO

>  <MolWeight> (416)
276.20206

>  <Item Name> (416)
Amfebutamone (Bupropion) HCl

>  <Catalog Number> (416)
S2452

>  <Synonyms> (416)
Wellbutrin, Zyban, Budeprion

>  <Target> (416)
Dopamine Receptor

>  <Form> (416)
Hydrochloride

>  <URL> (416)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

>  <CAS Number> (416)
31677-93-7

>  <ALogP> (416)
3.501

>  <HBA_Count> (416)
1

>  <HBD_Count> (416)
1

>  <Num_RotatableBonds> (416)
4

$$$$
Benserazide hydrochloride.cdx
csChFnd80/05111810312D

 19 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.1585    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    4.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.2585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (417)
651

>  <Formula> (417)
C10H16ClN3O5

>  <MolWeight> (417)
293.70414

>  <Item Name> (417)
Benserazide HCl

>  <Catalog Number> (417)
S2453

>  <Synonyms> (417)
Serazide

>  <Target> (417)
Dopamine Receptor

>  <Form> (417)
Hydrochloride

>  <URL> (417)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (417)
14919-77-8

>  <ALogP> (417)
-1.245

>  <HBA_Count> (417)
1

>  <HBD_Count> (417)
7

>  <Num_RotatableBonds> (417)
5

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/05111810312D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    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
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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
 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
M  END
>  <Mol_ID> (418)
652

>  <Formula> (418)
C18H29ClN2O

>  <MolWeight> (418)
324.88866

>  <Item Name> (418)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (418)
S2454

>  <Synonyms> (418)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (418)
Sodium Channel

>  <Form> (418)
Hydrochloride

>  <URL> (418)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

>  <CAS Number> (418)
18010-40-7

>  <ALogP> (418)
4.692

>  <HBA_Count> (418)
1

>  <HBD_Count> (418)
1

>  <Num_RotatableBonds> (418)
5

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/05111810312D

 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> (419)
654

>  <Formula> (419)
C7H17ClN2O2

>  <MolWeight> (419)
196.67508

>  <Item Name> (419)
Bethanechol chloride

>  <Catalog Number> (419)
S2455

>  <Synonyms> (419)
N/A

>  <Target> (419)
AChR

>  <Form> (419)
quaternary-N Chloride salt

>  <URL> (419)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

>  <CAS Number> (419)
590-63-6

>  <ALogP> (419)
-3.702

>  <HBA_Count> (419)
2

>  <HBD_Count> (419)
1

>  <Num_RotatableBonds> (419)
4

$$$$
Chlorpromazine HCl.cdx
csChFnd80/05111810312D

 22 23  0  0  0  0  0  0  0  0999 V2000
    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
    0.0000    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
    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 N   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 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
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 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  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (420)
655

>  <Formula> (420)
C17H20Cl2N2S

>  <MolWeight> (420)
355.3251

>  <Item Name> (420)
Chlorpromazine HCl

>  <Catalog Number> (420)
S2456

>  <Synonyms> (420)
Promacid

>  <Target> (420)
Dopamine Receptor, Potassium Channel

>  <Form> (420)
Hydrochloride

>  <URL> (420)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

>  <CAS Number> (420)
69-09-0

>  <ALogP> (420)
5.121

>  <HBA_Count> (420)
0

>  <HBD_Count> (420)
0

>  <Num_RotatableBonds> (420)
4

$$$$
Clindamycin HCl.cdx
csChFnd80/05111810312D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.3521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.2521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.9521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.0521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.8521    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    3.2521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.1521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.9497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7576    3.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    4.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9944    5.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6250    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5618    6.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477    2.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9493    7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    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  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (421)
656

>  <Formula> (421)
C18H34Cl2N2O5S

>  <MolWeight> (421)
461.44396

>  <Item Name> (421)
Clindamycin hydrochloride (Dalacin)

>  <Catalog Number> (421)
S2457

>  <Synonyms> (421)
Dalacin, Duac, BenzaClin,Clindoxyl, Acanya

>  <Target> (421)
Antifection

>  <Form> (421)
Hydrochloride

>  <URL> (421)
http://www.selleckchem.com/products/Clindamycin-hydrochloride(Dalacin).html

>  <CAS Number> (421)
21462-39-5

>  <ALogP> (421)
1.659

>  <HBA_Count> (421)
2

>  <HBD_Count> (421)
4

>  <Num_RotatableBonds> (421)
7

$$$$
Clonidine HCl.cdx
csChFnd80/05111810312D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    4.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
M  END
>  <Mol_ID> (422)
657

>  <Formula> (422)
C9H10Cl3N3

>  <MolWeight> (422)
266.5548

>  <Item Name> (422)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (422)
S2458

>  <Synonyms> (422)
Catapres

>  <Target> (422)
Adrenergic Receptor

>  <Form> (422)
Hydrochloride

>  <URL> (422)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (422)
4205-91-8

>  <ALogP> (422)
2.736

>  <HBA_Count> (422)
1

>  <HBD_Count> (422)
2

>  <Num_RotatableBonds> (422)
2

$$$$
Clozapine.cdx
csChFnd80/05111810312D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.2701    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6972    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.7903    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    8.4484    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
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  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15  3  1  0  0  0  0
  9 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (423)
658

>  <Formula> (423)
C18H19ClN4

>  <MolWeight> (423)
326.82326

>  <Item Name> (423)
Clozapine (Clozaril)

>  <Catalog Number> (423)
S2459

>  <Synonyms> (423)
Leponex, Fazaclo

>  <Target> (423)
5-HT Receptor

>  <Form> (423)
Free Base

>  <URL> (423)
http://www.selleckchem.com/products/Clozapine(Clozaril).html

>  <CAS Number> (423)
5786-21-0

>  <ALogP> (423)
3.422

>  <HBA_Count> (423)
1

>  <HBD_Count> (423)
1

>  <Num_RotatableBonds> (423)
1

$$$$
Domperidone.cdx
csChFnd80/05111810312D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037    5.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  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
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 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  4  1  0  0  0  0
 16 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  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (424)
660

>  <Formula> (424)
C22H24ClN5O2

>  <MolWeight> (424)
425.91126

>  <Item Name> (424)
Domperidone (Motilium)

>  <Catalog Number> (424)
S2461

>  <Synonyms> (424)
Motilium, Motillium, Motinorm, Costi

>  <Target> (424)
Dopamine Receptor

>  <Form> (424)
Free Base

>  <URL> (424)
http://www.selleckchem.com/products/Domperidone(Motilium).html

>  <CAS Number> (424)
57808-66-9

>  <ALogP> (424)
2.453

>  <HBA_Count> (424)
2

>  <HBD_Count> (424)
2

>  <Num_RotatableBonds> (424)
5

$$$$
Estriol.cdx
csChFnd80/05111810312D

 24 27  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  2  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
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (425)
661

>  <Formula> (425)
C18H24O3

>  <MolWeight> (425)
288.38136

>  <Item Name> (425)
Estriol

>  <Catalog Number> (425)
S2466

>  <Synonyms> (425)
Oestriol

>  <Target> (425)
Estrogen/progestogen Receptor

>  <Form> (425)
Free Base

>  <URL> (425)
http://www.selleckchem.com/products/Estriol(Oestriol).html

>  <CAS Number> (425)
50-27-1

>  <ALogP> (425)
2.871

>  <HBA_Count> (425)
0

>  <HBD_Count> (425)
3

>  <Num_RotatableBonds> (425)
0

$$$$
Famciclovir.cdx
csChFnd80/05111810312D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (426)
662

>  <Formula> (426)
C14H19N5O4

>  <MolWeight> (426)
321.33176

>  <Item Name> (426)
Famciclovir (Famvir)

>  <Catalog Number> (426)
S2467

>  <Synonyms> (426)
Famvir

>  <Target> (426)
Antifection

>  <Form> (426)
Free Base

>  <URL> (426)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

>  <CAS Number> (426)
104227-87-4

>  <ALogP> (426)
-0.294

>  <HBA_Count> (426)
7

>  <HBD_Count> (426)
1

>  <Num_RotatableBonds> (426)
9

$$$$
Gallamine triethiodide.cdx
csChFnd80/05111810312D

 39 36  0  0  0  0  0  0  0  0999 V2000
    8.1209    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    6.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    7.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    8.2129    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.7540    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1705    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3787    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.9127    4.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2880    3.3250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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   12.4540    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3187    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    5.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6787    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4310    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9535    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3264    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    4.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    5.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.0924    4.7392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.7924    3.3392    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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
  1 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
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (427)
664

>  <Formula> (427)
C30H60I3N3O3

>  <MolWeight> (427)
891.52911

>  <Item Name> (427)
Gallamine triethiodide (Flaxedil)

>  <Catalog Number> (427)
S2471

>  <Synonyms> (427)
Flaxedil

>  <Target> (427)
AChR

>  <Form> (427)
tri-quaternary-N iodide salt

>  <URL> (427)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

>  <CAS Number> (427)
65-29-2

>  <ALogP> (427)
-8.065

>  <HBA_Count> (427)
3

>  <HBD_Count> (427)
0

>  <Num_RotatableBonds> (427)
21

$$$$
Hexestrol.cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (428)
665

>  <Formula> (428)
C18H22O2

>  <MolWeight> (428)
270.36608

>  <Item Name> (428)
Hexestrol (Bibenzyl)

>  <Catalog Number> (428)
S2473

>  <Synonyms> (428)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex

>  <Target> (428)
Estrogen/progestogen Receptor

>  <Form> (428)
Free Base

>  <URL> (428)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

>  <CAS Number> (428)
84-16-2

>  <ALogP> (428)
5.192

>  <HBA_Count> (428)
0

>  <HBD_Count> (428)
2

>  <Num_RotatableBonds> (428)
5

$$$$
Imatinib.cdx
csChFnd80/05111810312D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (429)
666

>  <Formula> (429)
C29H31N7O

>  <MolWeight> (429)
493.60274

>  <Item Name> (429)
Imatinib (STI571)

>  <Catalog Number> (429)
S2475

>  <Synonyms> (429)
STI571, Glivec

>  <Form> (429)
Free Base

>  <URL> (429)
http://www.selleckchem.com/products/Imatinib(STI571).html

>  <CAS Number> (429)
152459-95-5

>  <ALogP> (429)
4.22

>  <HBA_Count> (429)
4

>  <HBD_Count> (429)
2

>  <Num_RotatableBonds> (429)
7

$$$$
Lincomycin  HCl.cdx
csChFnd80/05111810312D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.8417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.4417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.4417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5417    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.9417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.6417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    9.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   10.2078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3571   11.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   11.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   12.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446   10.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646   11.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521   11.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7118    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  6  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  6  0  0  0
  4 25  1  6  0  0  0
 25 26  1  0  0  0  0
  8 27  1  1  0  0  0
  6 28  1  6  0  0  0
M  END
>  <Mol_ID> (430)
667

>  <Formula> (430)
C18H35ClN2O6S

>  <MolWeight> (430)
442.9983

>  <Item Name> (430)
Lincomycin hydrochloride (Lincocin)

>  <Catalog Number> (430)
S2479

>  <Synonyms> (430)
Lincocin

>  <Target> (430)
Antifection

>  <Form> (430)
Hydrochloride

>  <URL> (430)
http://www.selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

>  <CAS Number> (430)
859-18-7

>  <ALogP> (430)
0.454

>  <HBA_Count> (430)
2

>  <HBD_Count> (430)
5

>  <Num_RotatableBonds> (430)
7

$$$$
Loperamide HCl.cdx
csChFnd80/05111810312D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9051    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    5.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (431)
668

>  <Formula> (431)
C29H34Cl2N2O2

>  <MolWeight> (431)
513.49846

>  <Item Name> (431)
Loperamide hydrochloride

>  <Catalog Number> (431)
S2480

>  <Synonyms> (431)
N/A

>  <Target> (431)
Opioid Receptor

>  <Form> (431)
Hydrochloride

>  <URL> (431)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

>  <CAS Number> (431)
34552-83-5

>  <ALogP> (431)
5.017

>  <HBA_Count> (431)
1

>  <HBD_Count> (431)
0

>  <Num_RotatableBonds> (431)
7

$$$$
Manidipine.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (432)
669

>  <Formula> (432)
C35H38N4O6

>  <MolWeight> (432)
610.69942

>  <Item Name> (432)
Manidipine (Manyper)

>  <Catalog Number> (432)
S2481

>  <Synonyms> (432)
Artedil, Iperten

>  <Target> (432)
Calcium Channel

>  <Form> (432)
Free Base

>  <URL> (432)
http://www.selleckchem.com/products/Manidipine(Manyper).html

>  <CAS Number> (432)
89226-50-6

>  <ALogP> (432)
5.058

>  <HBA_Count> (432)
4

>  <HBD_Count> (432)
1

>  <Num_RotatableBonds> (432)
12

$$$$
PCI-32765.cdx
csChFnd80/05111810312D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (433)
671

>  <Formula> (433)
C25H24N6O2

>  <MolWeight> (433)
440.49706

>  <Item Name> (433)
PCI-32765 (Ibrutinib)

>  <Catalog Number> (433)
S2680

>  <Synonyms> (433)
N/A

>  <Target> (433)
Src

>  <Form> (433)
Free Base

>  <URL> (433)
http://www.selleckchem.com/products/pci-32765.html

>  <CAS Number> (433)
936563-96-1

>  <ALogP> (433)
3.985

>  <HBA_Count> (433)
5

>  <HBD_Count> (433)
1

>  <Num_RotatableBonds> (433)
5

$$$$
Milrinone.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (434)
676

>  <Formula> (434)
C12H9N3O

>  <MolWeight> (434)
211.21936

>  <Item Name> (434)
Milrinone (Primacor)

>  <Catalog Number> (434)
S2484

>  <Synonyms> (434)
Primacor

>  <Target> (434)
ATPase

>  <Form> (434)
Free Base

>  <URL> (434)
http://www.selleckchem.com/products/Milrinone(Primacor).html

>  <CAS Number> (434)
78415-72-2

>  <ALogP> (434)
0.356

>  <HBA_Count> (434)
2

>  <HBD_Count> (434)
1

>  <Num_RotatableBonds> (434)
1

$$$$

csChFnd80/05111810312D

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   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (435)
677

>  <Formula> (435)
C22H30Cl2N4O6

>  <MolWeight> (435)
517.4028

>  <Item Name> (435)
Mitoxantrone 2HCl

>  <Catalog Number> (435)
S2485

>  <Synonyms> (435)
Novantrone

>  <Target> (435)
Topoisomerase

>  <Form> (435)
Dihydrochloride

>  <URL> (435)
http://www.selleckchem.com/products/Mitoxantrone.html

>  <CAS Number> (435)
70476-82-3

>  <ALogP> (435)
0.832

>  <HBA_Count> (435)
2

>  <HBD_Count> (435)
8

>  <Num_RotatableBonds> (435)
12

$$$$
Moroxydine HCl.cdx
csChFnd80/05111810312D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.3417    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (436)
678

>  <Formula> (436)
C6H14ClN5O

>  <MolWeight> (436)
207.66126

>  <Item Name> (436)
Moroxydine HCl

>  <Catalog Number> (436)
S2486

>  <Synonyms> (436)
N/A

>  <Target> (436)
Antifection

>  <Form> (436)
Hydrochloride

>  <URL> (436)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

>  <CAS Number> (436)
3160-91-6

>  <ALogP> (436)
-0.672

>  <HBA_Count> (436)
1

>  <HBD_Count> (436)
2

>  <Num_RotatableBonds> (436)
3

$$$$
Mycophenolic acid.cdx
csChFnd80/05111810312D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (437)
679

>  <Formula> (437)
C17H20O6

>  <MolWeight> (437)
320.3371

>  <Item Name> (437)
Mycophenolic acid

>  <Catalog Number> (437)
S2487

>  <Synonyms> (437)
Mycophenolate

>  <Target> (437)
Dehydrogenase

>  <Form> (437)
Free Base

>  <URL> (437)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (437)
24280-93-1

>  <ALogP> (437)
3.157

>  <HBA_Count> (437)
4

>  <HBD_Count> (437)
1

>  <Num_RotatableBonds> (437)
6

$$$$
nateglinide.cdx
csChFnd80/05111810312D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  2  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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  1  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
 13 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  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
M  END
>  <Mol_ID> (438)
680

>  <Formula> (438)
C19H27NO3

>  <MolWeight> (438)
317.42258

>  <Item Name> (438)
Nateglinide (Starlix)

>  <Catalog Number> (438)
S2489

>  <Synonyms> (438)
Starlix

>  <Target> (438)
Potassium Channel

>  <Form> (438)
Free Base

>  <URL> (438)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

>  <CAS Number> (438)
105816-04-4

>  <ALogP> (438)
3.981

>  <HBA_Count> (438)
2

>  <HBD_Count> (438)
1

>  <Num_RotatableBonds> (438)
6

$$$$
Itraconazole.cdx
csChFnd80/05111810312D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 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
  8 30  1  0  0  0  0
 31 30  1  1  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
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (439)
681

>  <Formula> (439)
C35H38Cl2N8O4

>  <MolWeight> (439)
705.63342

>  <Item Name> (439)
Itraconazole (Sporanox)

>  <Catalog Number> (439)
S2476

>  <Synonyms> (439)
Sporanox

>  <Target> (439)
P450 (e.g. CYP17)

>  <Form> (439)
Free Base

>  <URL> (439)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

>  <CAS Number> (439)
84625-61-6

>  <ALogP> (439)
6.434

>  <HBA_Count> (439)
7

>  <HBD_Count> (439)
0

>  <Num_RotatableBonds> (439)
11

$$$$
Nitrendipine.cdx
csChFnd80/05111810312D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3879    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (440)
682

>  <Formula> (440)
C18H20N2O6

>  <MolWeight> (440)
360.3612

>  <Item Name> (440)
Nitrendipine

>  <Catalog Number> (440)
S2491

>  <Synonyms> (440)
N/A

>  <Target> (440)
Calcium Channel

>  <Form> (440)
Free Base

>  <URL> (440)
http://www.selleckchem.com/products/Nitrendipine.html

>  <CAS Number> (440)
39562-70-4

>  <ALogP> (440)
2.115

>  <HBA_Count> (440)
4

>  <HBD_Count> (440)
1

>  <Num_RotatableBonds> (440)
7

$$$$
Novobiocin sodium.cdx
csChFnd80/05111810312D

 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> (441)
683

>  <Formula> (441)
C31H35N2NaO11

>  <MolWeight> (441)
634.60617

>  <Item Name> (441)
Novobiocin sodium (Albamycin)

>  <Catalog Number> (441)
S2492

>  <Synonyms> (441)
Albamycin, Cathomycin

>  <Target> (441)
Topoisomerase

>  <Form> (441)
Sodium Salt

>  <URL> (441)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

>  <CAS Number> (441)
1476-53-5

>  <ALogP> (441)
2.747

>  <HBA_Count> (441)
8

>  <HBD_Count> (441)
4

>  <Num_RotatableBonds> (441)
9

$$$$
Olanzapine.cdx
csChFnd80/05111810312D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4001    0.2342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4544    1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9042    2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8146    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572    7.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4536    5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
 13 15  1  0  0  0  0
  4 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 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (442)
684

>  <Formula> (442)
C17H20N4S

>  <MolWeight> (442)
312.4325

>  <Item Name> (442)
Olanzapine (Zyprexa)

>  <Catalog Number> (442)
S2493

>  <Synonyms> (442)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (442)
5-HT Receptor, Dopamine Receptor

>  <Form> (442)
Free Base

>  <URL> (442)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

>  <CAS Number> (442)
132539-06-1

>  <ALogP> (442)
2.69

>  <HBA_Count> (442)
1

>  <HBD_Count> (442)
1

>  <Num_RotatableBonds> (442)
1

$$$$
Olopatadine HCl.cdx
csChFnd80/05111810312D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    6.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    5.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    7.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    4.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9410    4.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2287    6.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7551    0.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 12  8  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (443)
685

>  <Formula> (443)
C21H24ClNO3

>  <MolWeight> (443)
373.87316

>  <Item Name> (443)
Olopatadine hydrochloride (Opatanol)

>  <Catalog Number> (443)
S2494

>  <Synonyms> (443)
Opatanol, Pataday, Patanase, Allelock

>  <Target> (443)
Histamine Receptor

>  <Form> (443)
Hydrochloride

>  <URL> (443)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

>  <CAS Number> (443)
140462-76-6

>  <ALogP> (443)
0.92

>  <HBA_Count> (443)
2

>  <HBD_Count> (443)
0

>  <Num_RotatableBonds> (443)
5

$$$$
Ozagrel.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (444)
686

>  <Formula> (444)
C13H12N2O2

>  <MolWeight> (444)
228.24658

>  <Item Name> (444)
Ozagrel

>  <Catalog Number> (444)
S2496

>  <Synonyms> (444)
OKY 046

>  <Target> (444)
Factor Xa

>  <Form> (444)
Free Base

>  <URL> (444)
http://www.selleckchem.com/products/Ozagrel.html

>  <CAS Number> (444)
82571-53-7

>  <ALogP> (444)
1.604

>  <HBA_Count> (444)
2

>  <HBD_Count> (444)
0

>  <Num_RotatableBonds> (444)
4

$$$$
Pancuronium bromide.cdx
csChFnd80/05111810312D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243    9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555   10.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0448    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    7.3224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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 22 37  1  0  0  0  0
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 44 23  1  0  0  0  0
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M  END
>  <Mol_ID> (445)
687

>  <Formula> (445)
C35H60Br2N2O4

>  <MolWeight> (445)
732.6699

>  <Item Name> (445)
Pancuronium dibromide

>  <Catalog Number> (445)
S2497

>  <Synonyms> (445)
N/A

>  <Target> (445)
AChR

>  <Form> (445)
di-quaternary-N bromide salt

>  <URL> (445)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

>  <CAS Number> (445)
15500-66-0

>  <ALogP> (445)
-2.043

>  <HBA_Count> (445)
4

>  <HBD_Count> (445)
0

>  <Num_RotatableBonds> (445)
6

$$$$
GSK2126458.cdx
csChFnd80/05111810312D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (446)
688

>  <Formula> (446)
C25H17F2N5O3S

>  <MolWeight> (446)
505.4959864

>  <Item Name> (446)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (446)
S2658

>  <Synonyms> (446)
N/A

>  <Target> (446)
PI3K, mTOR

>  <Form> (446)
Free Base

>  <URL> (446)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (446)
1086062-66-9

>  <ALogP> (446)
3.705

>  <HBA_Count> (446)
7

>  <HBD_Count> (446)
1

>  <Num_RotatableBonds> (446)
6

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/05111810312D

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    8.6542    5.0779    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.9476    4.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1185    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999    5.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    6.1886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6542    6.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    7.5886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2762    5.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    8.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    8.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7189    6.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8596    2.3188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7298    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 22 24  1  6  0  0  0
 24 25  2  0  0  0  0
 20 26  1  6  0  0  0
M  END
>  <Mol_ID> (447)
689

>  <Formula> (447)
C20H29ClN2O4

>  <MolWeight> (447)
396.90826

>  <Item Name> (447)
Quinine hydrochloride dihydrate

>  <Catalog Number> (447)
S2502

>  <Synonyms> (447)
N/A

>  <Target> (447)
Potassium Channel

>  <Form> (447)
Hydrochloride dihydrate

>  <URL> (447)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

>  <CAS Number> (447)
6119-47-7

>  <ALogP> (447)
2.701

>  <HBA_Count> (447)
2

>  <HBD_Count> (447)
1

>  <Num_RotatableBonds> (447)
4

$$$$
Racecadotril.cdx
csChFnd80/05111810312D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    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
    2.4249    4.1951    0.0000 C   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
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    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
  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  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
 19 21  1  0  0  0  0
 17 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> (448)
690

>  <Formula> (448)
C21H23NO4S

>  <MolWeight> (448)
385.47662

>  <Item Name> (448)
Racecadotril (Acetorphan)

>  <Catalog Number> (448)
S2503

>  <Synonyms> (448)
Acetorphan

>  <Target> (448)
Opioid Receptor

>  <Form> (448)
Free Base

>  <URL> (448)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

>  <CAS Number> (448)
81110-73-8

>  <ALogP> (448)
3.128

>  <HBA_Count> (448)
4

>  <HBD_Count> (448)
1

>  <Num_RotatableBonds> (448)
11

$$$$
Ribavirin.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (449)
691

>  <Formula> (449)
C8H12N4O5

>  <MolWeight> (449)
244.20468

>  <Item Name> (449)
Ribavirin (Copegus)

>  <Catalog Number> (449)
S2504

>  <Synonyms> (449)
Rebetol, Ribasphere, Vilona, Virazole

>  <Target> (449)
Antifection

>  <Form> (449)
Free Base

>  <URL> (449)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

>  <CAS Number> (449)
36791-04-5

>  <ALogP> (449)
-2.745

>  <HBA_Count> (449)
4

>  <HBD_Count> (449)
4

>  <Num_RotatableBonds> (449)
3

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/05111810312D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0387    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8801    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4552    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    5.4492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6783    6.7619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    8.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    6.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    4.9957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6683    7.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    7.4157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    3.7251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    9.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5340    6.9076    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  5  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  5  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
 13 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20  1  1  6  0  0  0
 16 21  1  6  0  0  0
 15 22  1  6  0  0  0
 14 23  1  6  0  0  0
 15 24  1  0  0  0  0
 24 14  1  0  0  0  0
 17 25  1  0  0  0  0
 13 26  1  1  0  0  0
M  END
>  <Mol_ID> (450)
692

>  <Formula> (450)
C17H22BrNO4

>  <MolWeight> (450)
384.26488

>  <Item Name> (450)
Scopolamine hydrobromide

>  <Catalog Number> (450)
S2508

>  <Synonyms> (450)
N/A

>  <Target> (450)
AChR

>  <Form> (450)
Hydrobromide

>  <URL> (450)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (450)
114-49-8

>  <ALogP> (450)
1.314

>  <HBA_Count> (450)
3

>  <HBD_Count> (450)
1

>  <Num_RotatableBonds> (450)
5

$$$$
Sotalol HCl.cdx
csChFnd80/05111810312D

 19 18  0  0  0  0  0  0  0  0999 V2000
    5.5878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3878    3.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    5.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7878    3.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    2.7834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    2.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    3.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.9958    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4951    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 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
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (451)
693

>  <Formula> (451)
C12H21ClN2O3S

>  <MolWeight> (451)
308.82474

>  <Item Name> (451)
Sotalol HCl

>  <Catalog Number> (451)
S2509

>  <Synonyms> (451)
Sotalex

>  <Target> (451)
Adrenergic Receptor

>  <Form> (451)
Hydrochloride

>  <URL> (451)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

>  <CAS Number> (451)
959-24-0

>  <ALogP> (451)
0.876

>  <HBA_Count> (451)
2

>  <HBD_Count> (451)
3

>  <Num_RotatableBonds> (451)
6

$$$$
Spectinomycin  HCl.cdx
csChFnd80/05111810312D

 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
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   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> (452)
694

>  <Formula> (452)
C14H26Cl2N2O7

>  <MolWeight> (452)
405.27144

>  <Item Name> (452)
Spectinomycin 2HCl

>  <Catalog Number> (452)
S2510

>  <Synonyms> (452)
N/A

>  <Target> (452)
Antifection

>  <Form> (452)
dihydrochloride

>  <URL> (452)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

>  <CAS Number> (452)
21736-83-4

>  <ALogP> (452)
-1.566

>  <HBA_Count> (452)
4

>  <HBD_Count> (452)
4

>  <Num_RotatableBonds> (452)
2

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/05111810312D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (453)
695

>  <Formula> (453)
C21H26ClN

>  <MolWeight> (453)
327.89084

>  <Item Name> (453)
Terbinafine hydrochloride (Lamisil)

>  <Catalog Number> (453)
S2557

>  <Synonyms> (453)
Zabel

>  <Target> (453)
Antifection

>  <Form> (453)
Hydrochloride

>  <URL> (453)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

>  <CAS Number> (453)
78628-80-5

>  <ALogP> (453)
5.717

>  <HBA_Count> (453)
0

>  <HBD_Count> (453)
0

>  <Num_RotatableBonds> (453)
6

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/05111810312D

 38 37  0  0  0  0  0  0  0  0999 V2000
    4.8518    4.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8518    3.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    2.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    5.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    2.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    3.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    2.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1222    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1849    6.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    5.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    2.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    1.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    4.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7553    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3304    6.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5429    9.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    5.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9097    6.2368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    7.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    3.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5179    8.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8826    3.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3137    2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.4338    3.9361    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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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  2  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
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 18  1  0  0  0  0
 25 27  2  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 24  2  0  0  0  0
 28 31  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
M  END
>  <Mol_ID> (454)
696

>  <Formula> (454)
C23H39ClN6O7S

>  <MolWeight> (454)
579.10976

>  <Item Name> (454)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Catalog Number> (454)
S2515

>  <Synonyms> (454)
Levitra

>  <Target> (454)
PDE

>  <Form> (454)
Hydrochloride trihydrate

>  <URL> (454)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

>  <CAS Number> (454)
330808-88-3

>  <ALogP> (454)
2.109

>  <HBA_Count> (454)
6

>  <HBD_Count> (454)
1

>  <Num_RotatableBonds> (454)
8

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 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
    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
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    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
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 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (455)
697

>  <Formula> (455)
C20H24ClN

>  <MolWeight> (455)
313.86426

>  <Item Name> (455)
Maprotiline hydrochloride

>  <Catalog Number> (455)
S2517

>  <Synonyms> (455)
Deprilept, Ludiomil, Psymion

>  <Target> (455)
Reuptake inhibitor

>  <Form> (455)
Hydrochloride

>  <URL> (455)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

>  <CAS Number> (455)
10347-81-6

>  <ALogP> (455)
4.498

>  <HBA_Count> (455)
0

>  <HBD_Count> (455)
1

>  <Num_RotatableBonds> (455)
4

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3327    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (456)
698

>  <Formula> (456)
C14H15ClN2

>  <MolWeight> (456)
246.7353

>  <Item Name> (456)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (456)
S2519

>  <Synonyms> (456)
Naphcon, Albalon

>  <Target> (456)
Adrenergic Receptor

>  <Form> (456)
Hydrochloride

>  <URL> (456)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (456)
550-99-2

>  <ALogP> (456)
2.442

>  <HBA_Count> (456)
1

>  <HBD_Count> (456)
1

>  <Num_RotatableBonds> (456)
2

$$$$
Epinephrine bitartrate.cdx
csChFnd80/05111810312D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    5.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    3.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8193    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0360    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2484    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2484    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.4024    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
  5  9  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  6  0  0  0
 15 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (457)
699

>  <Formula> (457)
C13H19NO9

>  <MolWeight> (457)
333.29126

>  <Item Name> (457)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (457)
S2521

>  <Synonyms> (457)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (457)
Adrenergic Receptor

>  <Form> (457)
tartrate 

>  <URL> (457)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (457)
51-42-3

>  <ALogP> (457)
-3.996

>  <HBA_Count> (457)
2

>  <HBD_Count> (457)
6

>  <Num_RotatableBonds> (457)
6

$$$$
L-Adrenaline.cdx
csChFnd80/05111810312D

 13 13  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
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    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
    0.0000    2.8073    0.0000 O   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
    4.8582    2.8073    0.0000 C   0  0  1  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
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  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
  9 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
M  END
>  <Mol_ID> (458)
700

>  <Formula> (458)
C9H13NO3

>  <MolWeight> (458)
183.20442

>  <Item Name> (458)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (458)
S2522

>  <Synonyms> (458)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (458)
Adrenergic Receptor

>  <Form> (458)
Free Base

>  <URL> (458)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (458)
51-43-4

>  <ALogP> (458)
0.372

>  <HBA_Count> (458)
0

>  <HBD_Count> (458)
4

>  <Num_RotatableBonds> (458)
3

$$$$
Phenytoin sodium.cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.3373    4.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7067    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.1871    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0750    4.7545    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2840    0.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2951    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  3  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
M  END
>  <Mol_ID> (459)
701

>  <Formula> (459)
C15H11N2NaO2

>  <MolWeight> (459)
274.24981

>  <Item Name> (459)
Phenytoin sodium (Dilantin)

>  <Catalog Number> (459)
S2524

>  <Synonyms> (459)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek

>  <Target> (459)
Sodium Channel

>  <Form> (459)
Sodium Salt

>  <URL> (459)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

>  <CAS Number> (459)
630-93-3

>  <ALogP> (459)
2.084

>  <HBA_Count> (459)
2

>  <HBD_Count> (459)
1

>  <Num_RotatableBonds> (459)
2

$$$$
Methacycline hydrochloride.cdx
csChFnd80/05111810312D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 17  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  2  0  0  0  0
  7 24  2  0  0  0  0
 15 25  2  0  0  0  0
 19 26  2  0  0  0  0
  9 27  1  6  0  0  0
 14 28  1  6  0  0  0
 13 29  1  6  0  0  0
 18 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  0  0  0  0
  7  8  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (460)
702

>  <Formula> (460)
C22H23ClN2O8

>  <MolWeight> (460)
478.87962

>  <Item Name> (460)
Methacycline hydrochloride (Physiomycine)

>  <Catalog Number> (460)
S2527

>  <Synonyms> (460)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline

>  <Target> (460)
Antifection

>  <Form> (460)
Hydrochloride

>  <URL> (460)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

>  <CAS Number> (460)
3963-95-9

>  <ALogP> (460)
-0.565

>  <HBA_Count> (460)
3

>  <HBD_Count> (460)
5

>  <Num_RotatableBonds> (460)
2

$$$$
Dopamine hydrochloride.cdx
csChFnd80/05111810312D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (461)
703

>  <Formula> (461)
C8H12ClNO2

>  <MolWeight> (461)
189.63938

>  <Item Name> (461)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (461)
S2529

>  <Synonyms> (461)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (461)
Dopamine Receptor

>  <Form> (461)
Hydrochloride

>  <URL> (461)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (461)
62-31-7

>  <ALogP> (461)
1.155

>  <HBA_Count> (461)
0

>  <HBD_Count> (461)
3

>  <Num_RotatableBonds> (461)
2

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/05111810312D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    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
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    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
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  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  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
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (462)
706

>  <Formula> (462)
C17H22ClNO3

>  <MolWeight> (462)
323.81448

>  <Item Name> (462)
Ritodrine hydrochloride (Yutopar)

>  <Catalog Number> (462)
S2533

>  <Synonyms> (462)
DU 21220; Miolene; NSC 291565

>  <Target> (462)
Adrenergic Receptor

>  <Form> (462)
Hydrochloride

>  <URL> (462)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (462)
23239-51-2

>  <ALogP> (462)
3.037

>  <HBA_Count> (462)
0

>  <HBD_Count> (462)
4

>  <Num_RotatableBonds> (462)
6

$$$$
Isoconazole nitrate.cdx
csChFnd80/05111810312D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    6.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    8.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   10.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8054    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
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 23 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (463)
707

>  <Formula> (463)
C18H15Cl4N3O4

>  <MolWeight> (463)
479.1414

>  <Item Name> (463)
Isoconazole nitrate (Travogen)

>  <Catalog Number> (463)
S2534

>  <Synonyms> (463)
Adestan G 100, Fazol, Gyno-Travogen, R 15454, Travogyn

>  <Target> (463)
Antifection

>  <Form> (463)
Nitrate

>  <URL> (463)
http://www.selleckchem.com/products/Isoconazole-nitrate-Travogen.html

>  <CAS Number> (463)
24168-96-5

>  <ALogP> (463)
4.387

>  <HBA_Count> (463)
2

>  <HBD_Count> (463)
0

>  <Num_RotatableBonds> (463)
6

$$$$
Econazole nitrate.cdx
csChFnd80/05111810312D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   12.3537    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
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 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (464)
708

>  <Formula> (464)
C18H16Cl3N3O4

>  <MolWeight> (464)
444.69634

>  <Item Name> (464)
Econazole nitrate (Spectazole)

>  <Catalog Number> (464)
S2535

>  <Synonyms> (464)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl

>  <Target> (464)
Calcium Channel

>  <Form> (464)
Nitrate

>  <URL> (464)
http://www.selleckchem.com/products/Econazole-nitrate-Spectazole.html

>  <CAS Number> (464)
24169-02-6

>  <ALogP> (464)
3.722

>  <HBA_Count> (464)
2

>  <HBD_Count> (464)
0

>  <Num_RotatableBonds> (464)
6

$$$$
Secnidazole.cdx
csChFnd80/05111810312D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  8 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (465)
709

>  <Formula> (465)
C7H11N3O3

>  <MolWeight> (465)
185.18054

>  <Item Name> (465)
Secnidazole (Flagentyl)

>  <Catalog Number> (465)
S2537

>  <Synonyms> (465)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (465)
Antifection

>  <Form> (465)
Free Base

>  <URL> (465)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

>  <CAS Number> (465)
3366-95-8

>  <ALogP> (465)
0.04

>  <HBA_Count> (465)
1

>  <HBD_Count> (465)
1

>  <Num_RotatableBonds> (465)
3

$$$$
untitled.cdx
csChFnd80/05111810312D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1951    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2122    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1718    5.8993    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
 12  7  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (466)
710

>  <Formula> (466)
C19H18ClN3O5S

>  <MolWeight> (466)
435.88132

>  <Item Name> (466)
Rivaroxaban (Xarelto)

>  <Catalog Number> (466)
S3002

>  <Synonyms> (466)
N/A

>  <Target> (466)
Factor Xa

>  <Form> (466)
Free Base

>  <URL> (466)
http://www.selleckchem.com/products/Rivaroxaban.html

>  <CAS Number> (466)
366789-02-8

>  <ALogP> (466)
1.797

>  <HBA_Count> (466)
5

>  <HBD_Count> (466)
1

>  <Num_RotatableBonds> (466)
5

$$$$
fty720.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (467)
711

>  <Formula> (467)
C19H34ClNO2

>  <MolWeight> (467)
343.93176

>  <Item Name> (467)
Fingolimod (FTY720) HCl

>  <Catalog Number> (467)
S5002

>  <Synonyms> (467)
Gilenia

>  <Target> (467)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (467)
Hydrochloride

>  <URL> (467)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (467)
4.58

>  <HBA_Count> (467)
0

>  <HBD_Count> (467)
3

>  <Num_RotatableBonds> (467)
12

$$$$
P.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (468)
712

>  <Formula> (468)
C43H68ClNO11

>  <MolWeight> (468)
810.45312

>  <Item Name> (468)
Pimecrolimus

>  <Catalog Number> (468)
S5004

>  <Synonyms> (468)
Elidel, SDZ-ASM-981

>  <Target> (468)
Others

>  <Form> (468)
Free Base

>  <URL> (468)
http://www.selleckchem.com/products/Pimecrolimus.html

>  <CAS Number> (468)
137071-32-0

>  <ALogP> (468)
5.971

>  <HBA_Count> (468)
9

>  <HBD_Count> (468)
1

>  <Num_RotatableBonds> (468)
6

$$$$
untitled.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (469)
714

>  <Formula> (469)
C15H9FN2O3

>  <MolWeight> (469)
284.2419632

>  <Item Name> (469)
PTC124 (Ataluren)

>  <Catalog Number> (469)
S6003

>  <Synonyms> (469)
N/A

>  <Target> (469)
CFTR

>  <Form> (469)
Free Base

>  <URL> (469)
http://www.selleckchem.com/products/PTC124.html

>  <CAS Number> (469)
775304-57-9

>  <ALogP> (469)
2.98

>  <HBA_Count> (469)
4

>  <HBD_Count> (469)
0

>  <Num_RotatableBonds> (469)
3

$$$$
CP-690550 citrate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (470)
716

>  <Formula> (470)
C22H28N6O8

>  <MolWeight> (470)
504.49312

>  <Item Name> (470)
Tofacitinib citrate (CP-690550 citrate)

>  <Catalog Number> (470)
S5001

>  <Synonyms> (470)
N/A

>  <Target> (470)
JAK

>  <Form> (470)
Citrate

>  <URL> (470)
http://www.selleckchem.com/products/CP-690550.html

>  <CAS Number> (470)
540737-29-9

>  <ALogP> (470)
0.193

>  <HBA_Count> (470)
6

>  <HBD_Count> (470)
1

>  <Num_RotatableBonds> (470)
8

$$$$
Toremifene Citrate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (471)
717

>  <Formula> (471)
C32H36ClNO8

>  <MolWeight> (471)
598.08314

>  <Item Name> (471)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (471)
S1776

>  <Synonyms> (471)
Fareston, Acapodene

>  <Target> (471)
Estrogen/progestogen Receptor

>  <Form> (471)
Citrate

>  <URL> (471)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (471)
89778-27-8

>  <ALogP> (471)
1.945

>  <HBA_Count> (471)
4

>  <HBD_Count> (471)
0

>  <Num_RotatableBonds> (471)
14

$$$$
CAL-1011.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (472)
718

>  <Formula> (472)
C22H18FN7O

>  <MolWeight> (472)
415.4230232

>  <Item Name> (472)
CAL-101 (GS-1101)

>  <Catalog Number> (472)
S2226

>  <Synonyms> (472)
CAL101

>  <Target> (472)
PI3K

>  <Form> (472)
Free Base

>  <URL> (472)
http://www.selleckchem.com/products/CAL-101.html

>  <CAS Number> (472)
870281-82-6

>  <ALogP> (472)
3.624

>  <HBA_Count> (472)
5

>  <HBD_Count> (472)
2

>  <Num_RotatableBonds> (472)
5

$$$$
BI 6727.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (473)
719

>  <Formula> (473)
C34H50N8O3

>  <MolWeight> (473)
618.8126

>  <Item Name> (473)
BI6727 (Volasertib)

>  <Catalog Number> (473)
S2235

>  <Synonyms> (473)
N/A

>  <Target> (473)
PLK

>  <Form> (473)
Free Base

>  <URL> (473)
http://www.selleckchem.com/products/BI6727-Volasertib.html

>  <CAS Number> (473)
755038-65-4

>  <ALogP> (473)
4.838

>  <HBA_Count> (473)
5

>  <HBD_Count> (473)
2

>  <Num_RotatableBonds> (473)
10

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (474)
724

>  <Formula> (474)
C19H24Cl2N2

>  <MolWeight> (474)
351.31326

>  <Item Name> (474)
Clomipramine hydrochloride (Anafranil)

>  <Catalog Number> (474)
S2541

>  <Synonyms> (474)
Anafranil

>  <Target> (474)
5-HT Receptor

>  <Form> (474)
Hydrochloride

>  <URL> (474)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

>  <CAS Number> (474)
17321-77-6

>  <ALogP> (474)
5.434

>  <HBA_Count> (474)
0

>  <HBD_Count> (474)
0

>  <Num_RotatableBonds> (474)
4

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (475)
725

>  <Formula> (475)
C19H18ClN5O7S3

>  <MolWeight> (475)
560.02352

>  <Item Name> (475)
Ceftiofur hydrochloride

>  <Catalog Number> (475)
S2543

>  <Synonyms> (475)
N/A

>  <Target> (475)
Antifection

>  <Form> (475)
Hydrochloride

>  <URL> (475)
http://www.selleckchem.com/products/Ceftiofur-hydrochloride.html

>  <CAS Number> (475)
103980-44-5

>  <ALogP> (475)
1.09

>  <HBA_Count> (475)
8

>  <HBD_Count> (475)
2

>  <Num_RotatableBonds> (475)
9

$$$$
Acetanilide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (476)
726

>  <Formula> (476)
C8H9NO

>  <MolWeight> (476)
135.16316

>  <Item Name> (476)
Acetanilide (Antifebrin)

>  <Catalog Number> (476)
S2538

>  <Synonyms> (476)
N-phenylacetamide, Acetanil, Acetamidobenzene, Acetylaniline, NSC 7636

>  <Target> (476)
Others

>  <Form> (476)
Free Base

>  <URL> (476)
http://www.selleckchem.com/products/Acetanilide-Antifebrin.html

>  <CAS Number> (476)
103-84-4

>  <ALogP> (476)
0.95

>  <HBA_Count> (476)
1

>  <HBD_Count> (476)
1

>  <Num_RotatableBonds> (476)
1

$$$$
Phenformin hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (477)
727

>  <Formula> (477)
C10H16ClN5

>  <MolWeight> (477)
241.72054

>  <Item Name> (477)
Phenformin hydrochloride

>  <Catalog Number> (477)
S2542

>  <Synonyms> (477)
N/A

>  <Target> (477)
AMPK

>  <Form> (477)
Hydrochloride

>  <URL> (477)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

>  <CAS Number> (477)
834-28-6

>  <ALogP> (477)
1.339

>  <HBA_Count> (477)
0

>  <HBD_Count> (477)
3

>  <Num_RotatableBonds> (477)
6

$$$$
Nystatin A3.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (478)
729

>  <Formula> (478)
C53H85NO20

>  <MolWeight> (478)
1056.2367

>  <Item Name> (478)
Nystatin (Fungicidin)

>  <Catalog Number> (478)
S1934

>  <Synonyms> (478)
N/A

>  <Target> (478)
Others

>  <Form> (478)
Free Base

>  <URL> (478)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

>  <CAS Number> (478)
62997-67-5

>  <ALogP> (478)
-2.265

>  <HBA_Count> (478)
8

>  <HBD_Count> (478)
11

>  <Num_RotatableBonds> (478)
5

$$$$
Trospium chloride.cdx
csChFnd80/05111810312D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.7530   10.2591    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.3404    6.9562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    8.2170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5669    9.7107    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2603    7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1008    9.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (479)
734

>  <Formula> (479)
C25H30ClNO3

>  <MolWeight> (479)
427.9636

>  <Item Name> (479)
Trospium chloride (Sanctura)

>  <Catalog Number> (479)
S2549

>  <Synonyms> (479)
Sanctura

>  <Target> (479)
AChR

>  <Form> (479)
quaternary-N chloride salt

>  <URL> (479)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

>  <CAS Number> (479)
10405-02-4

>  <ALogP> (479)
-0.324

>  <HBA_Count> (479)
2

>  <HBD_Count> (479)
0

>  <Num_RotatableBonds> (479)
5

$$$$
Tolterodine tartrate.cdx
csChFnd80/05111810312D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    7.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (480)
735

>  <Formula> (480)
C26H37NO7

>  <MolWeight> (480)
475.57448

>  <Item Name> (480)
Tolterodine tartrate (Detrol LA)

>  <Catalog Number> (480)
S2550

>  <Synonyms> (480)
Detrol LA, Kabi-2234, PNU-200583E

>  <Target> (480)
AChR

>  <Form> (480)
Tartrate

>  <URL> (480)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

>  <CAS Number> (480)
124937-52-6

>  <ALogP> (480)
0.963

>  <HBA_Count> (480)
2

>  <HBD_Count> (480)
3

>  <Num_RotatableBonds> (480)
10

$$$$
Clomifene citrate.cdx
csChFnd80/05111810312D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3158    7.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0495    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    3.4450    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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 14  8  1  0  0  0  0
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 25 26  1  0  0  0  0
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 25 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
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 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (481)
737

>  <Formula> (481)
C32H36ClNO8

>  <MolWeight> (481)
598.08314

>  <Item Name> (481)
Clomifene citrate (Serophene)

>  <Catalog Number> (481)
S2561

>  <Synonyms> (481)
Clomid, Serophene, Milophene

>  <Target> (481)
Estrogen/progestogen Receptor

>  <Form> (481)
Citrate

>  <URL> (481)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (481)
50-41-9

>  <ALogP> (481)
2.129

>  <HBA_Count> (481)
4

>  <HBD_Count> (481)
0

>  <Num_RotatableBonds> (481)
14

$$$$
Cloxacillin sodium.cdx
csChFnd80/05111810312D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5536    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    3.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   10.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
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 17 18  2  0  0  0  0
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 21 22  2  0  0  0  0
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 22 23  1  0  0  0  0
  2 24  2  0  0  0  0
  6 25  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (482)
738

>  <Formula> (482)
C19H19ClN3NaO6S

>  <MolWeight> (482)
475.87843

>  <Item Name> (482)
Cloxacillin sodium

>  <Catalog Number> (482)
S2564

>  <Synonyms> (482)
Cloxapen, Cloxacap, Orbenin

>  <Target> (482)
Antifection

>  <Form> (482)
Sodium Salt & hydrate

>  <URL> (482)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

>  <CAS Number> (482)
7081-44-9

>  <ALogP> (482)
0.619

>  <HBA_Count> (482)
4

>  <HBD_Count> (482)
1

>  <Num_RotatableBonds> (482)
4

$$$$
Niacin(acid).cdx
csChFnd80/05111810312D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (483)
739

>  <Formula> (483)
C6H5NO2

>  <MolWeight> (483)
123.1094

>  <Item Name> (483)
Niacin (Nicotinic acid)

>  <Catalog Number> (483)
S1744

>  <Synonyms> (483)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (483)
Vitamin

>  <Form> (483)
Free Base

>  <URL> (483)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

>  <CAS Number> (483)
59-67-6

>  <ALogP> (483)
0.309

>  <HBA_Count> (483)
2

>  <HBD_Count> (483)
0

>  <Num_RotatableBonds> (483)
1

$$$$
Cortisone acetate.cdx
csChFnd80/05111810312D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  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
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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  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
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 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  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
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (484)
740

>  <Formula> (484)
C23H30O6

>  <MolWeight> (484)
402.4807

>  <Item Name> (484)
Cortisone acetate (Cortone)

>  <Catalog Number> (484)
S2559

>  <Synonyms> (484)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson

>  <Target> (484)
Glucocorticoid Receptor

>  <Form> (484)
Free Base

>  <URL> (484)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

>  <CAS Number> (484)
50-04-4

>  <ALogP> (484)
1.619

>  <HBA_Count> (484)
5

>  <HBD_Count> (484)
0

>  <Num_RotatableBonds> (484)
4

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/05111810312D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    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
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.4972    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
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (485)
741

>  <Formula> (485)
C11H18ClNO3

>  <MolWeight> (485)
247.71852

>  <Item Name> (485)
Isoprenaline hydrochloride

>  <Catalog Number> (485)
S2566

>  <Synonyms> (485)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (485)
Adrenergic Receptor

>  <Form> (485)
Hydrochloride

>  <URL> (485)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

>  <CAS Number> (485)
51-30-9

>  <ALogP> (485)
1.481

>  <HBA_Count> (485)
0

>  <HBD_Count> (485)
4

>  <Num_RotatableBonds> (485)
4

$$$$
CX-4945.cdx
csChFnd80/05111810312D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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PKC

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LY2157299.cdx
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N/A

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TGF-beta/Smad

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Free Base

>  <URL> (487)
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700874-72-2

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csChFnd80/05111810312D

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Syk

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Edaravone.cdx
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M  END
>  <Mol_ID> (490)
758

>  <Formula> (490)
C20H19F2N3O5

>  <MolWeight> (490)
419.3787664

>  <Item Name> (490)
Dolutegravir (GSK1349572)

>  <Catalog Number> (490)
S2667

>  <Synonyms> (490)
Dolutegravir

>  <Target> (490)
Integrase

>  <Form> (490)
Free Base

>  <URL> (490)
http://www.selleckchem.com/products/s-gsk1349572.html

>  <CAS Number> (490)
1051375-16-6

>  <ALogP> (490)
0.3

>  <HBA_Count> (490)
4

>  <HBD_Count> (490)
2

>  <Num_RotatableBonds> (490)
3

$$$$
TAK-700.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (491)
762

>  <Formula> (491)
C18H17N3O2

>  <MolWeight> (491)
307.34648

>  <Item Name> (491)
TAK-700 (Orteronel)

>  <Catalog Number> (491)
S1195

>  <Synonyms> (491)
TAK700

>  <Target> (491)
P450

>  <Form> (491)
Free Base

>  <URL> (491)
http://www.selleckchem.com/products/TAK-700.html

>  <CAS Number> (491)
566939-85-3

>  <ALogP> (491)
1.075

>  <HBA_Count> (491)
2

>  <HBD_Count> (491)
1

>  <Num_RotatableBonds> (491)
2

$$$$
Apatinib.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (492)
774

>  <Formula> (492)
C25H27N5O4S

>  <MolWeight> (492)
493.57798

>  <Item Name> (492)
Apatinib (YN968D1)

>  <Catalog Number> (492)
S2221

>  <Synonyms> (492)
YN968D1

>  <Target> (492)
VEGFR

>  <Form> (492)
Sulfate

>  <URL> (492)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

>  <CAS Number> (492)
811803-05-1

>  <ALogP> (492)
3.164

>  <HBA_Count> (492)
3

>  <HBD_Count> (492)
2

>  <Num_RotatableBonds> (492)
6

$$$$
LIDEX-E (fluocinonide).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (493)
777

>  <Formula> (493)
C26H32F2O7

>  <MolWeight> (493)
494.5248864

>  <Item Name> (493)
Fluocinonide (Vanos)

>  <Catalog Number> (493)
S2608

>  <Synonyms> (493)
Fluonex, Lidex, Lidex-E, Lonide, Lyderm

>  <Target> (493)
Glucocorticoid Receptor

>  <Form> (493)
Free Base

>  <URL> (493)
http://www.selleckchem.com/products/Fluocinonide(Vanos).html

>  <CAS Number> (493)
356-12-7

>  <ALogP> (493)
1.374

>  <HBA_Count> (493)
6

>  <HBD_Count> (493)
1

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4

$$$$
Curcumin.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (494)
779

>  <Formula> (494)
C21H20O6

>  <MolWeight> (494)
368.3799

>  <Item Name> (494)
Curcumin

>  <Catalog Number> (494)
S1848

>  <Synonyms> (494)
Diferuloylmethane, Natural Yellow 3, C.I. 75300

>  <Target> (494)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (494)
Free Base

>  <URL> (494)
http://www.selleckchem.com/products/Curcumin.html

>  <CAS Number> (494)
458-37-7

>  <ALogP> (494)
3.573

>  <HBA_Count> (494)
3

>  <HBD_Count> (494)
3

>  <Num_RotatableBonds> (494)
7

$$$$
Prednisolone acetate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (495)
782

>  <Formula> (495)
C23H30O6

>  <MolWeight> (495)
402.4807

>  <Item Name> (495)
Prednisolone acetate (Omnipred)

>  <Catalog Number> (495)
S2570

>  <Synonyms> (495)
Omnipred

>  <Target> (495)
Glucocorticoid Receptor

>  <Form> (495)
Free Base

>  <URL> (495)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

>  <CAS Number> (495)
52-21-1

>  <ALogP> (495)
1.639

>  <HBA_Count> (495)
4

>  <HBD_Count> (495)
1

>  <Num_RotatableBonds> (495)
4

$$$$
Dimethyl Fumarate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (496)
783

>  <Formula> (496)
C6H8O4

>  <MolWeight> (496)
144.12532

>  <Item Name> (496)
Dimethyl Fumarate

>  <Catalog Number> (496)
S2586

>  <Synonyms> (496)
N/A

>  <Target> (496)
Others

>  <Form> (496)
Free Base

>  <URL> (496)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

>  <CAS Number> (496)
624-49-7

>  <ALogP> (496)
0.49

>  <HBA_Count> (496)
4

>  <HBD_Count> (496)
0

>  <Num_RotatableBonds> (496)
4

$$$$
Clinofbrate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (497)
784

>  <Formula> (497)
C28H36O6

>  <MolWeight> (497)
468.58184

>  <Item Name> (497)
Clinofibrate

>  <Catalog Number> (497)
S2664

>  <Synonyms> (497)
Lipoclin

>  <Target> (497)
RAAS

>  <Form> (497)
Free Base

>  <URL> (497)
http://www.selleckchem.com/products/clinofibrate.html

>  <CAS Number> (497)
30299-08-2

>  <ALogP> (497)
6.829

>  <HBA_Count> (497)
4

>  <HBD_Count> (497)
0

>  <Num_RotatableBonds> (497)
10

$$$$
GSK1120212.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (498)
785

>  <Formula> (498)
C26H23FIN5O4

>  <MolWeight> (498)
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>  <Item Name> (498)
GSK1120212 (Trametinib)

>  <Catalog Number> (498)
S2673

>  <Synonyms> (498)
GSK212

>  <Target> (498)
MEK

>  <Form> (498)
Free Base

>  <URL> (498)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

>  <CAS Number> (498)
871700-17-3

>  <ALogP> (498)
3.176

>  <HBA_Count> (498)
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>  <HBD_Count> (498)
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>  <Num_RotatableBonds> (498)
5

$$$$
Ciprofibrate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (499)
791

>  <Formula> (499)
C13H14Cl2O3

>  <MolWeight> (499)
289.15446

>  <Item Name> (499)
Ciprofibrate

>  <Catalog Number> (499)
S2665

>  <Synonyms> (499)
N/A

>  <Target> (499)
PPAR

>  <Form> (499)
Free Base

>  <URL> (499)
http://www.selleckchem.com/products/ciprofibrate.html

>  <CAS Number> (499)
52214-84-3

>  <ALogP> (499)
2.954

>  <HBA_Count> (499)
2

>  <HBD_Count> (499)
0

>  <Num_RotatableBonds> (499)
4

$$$$
Amoxicillin sodium.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (500)
793

>  <Formula> (500)
C16H18N3NaO5S

>  <MolWeight> (500)
387.38599

>  <Item Name> (500)
Amoxicillin sodium (Amox)

>  <Catalog Number> (500)
S2565

>  <Synonyms> (500)
Amoxycillin

>  <Target> (500)
Antifection

>  <Form> (500)
Sodium Salt

>  <URL> (500)
http://www.selleckchem.com/products/amoxicillin-(amox).html

>  <CAS Number> (500)
34642-77-8

>  <ALogP> (500)
-1.534

>  <HBA_Count> (500)
2

>  <HBD_Count> (500)
3

>  <Num_RotatableBonds> (500)
4

$$$$
TG101348.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (501)
803

>  <Formula> (501)
C27H36N6O3S

>  <MolWeight> (501)
524.67814

>  <Item Name> (501)
Fedratinib (SAR302503, TG101348)

>  <Catalog Number> (501)
S2736

>  <Synonyms> (501)
N/A

>  <Target> (501)
JAK

>  <Form> (501)
Free Base

>  <URL> (501)
http://www.selleckchem.com/products/tg-101348.html

>  <CAS Number> (501)
936091-26-8

>  <ALogP> (501)
5.123

>  <HBA_Count> (501)
5

>  <HBD_Count> (501)
3

>  <Num_RotatableBonds> (501)
11

$$$$
Brompheniramine maleate.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (502)
808

>  <Formula> (502)
C20H23BrN2O4

>  <MolWeight> (502)
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>  <Item Name> (502)
Brompheniramine hydrogen maleate

>  <Catalog Number> (502)
S2585

>  <Synonyms> (502)
N/A

>  <Target> (502)
Histamine Receptor

>  <Form> (502)
Maleate

>  <URL> (502)
http://www.selleckchem.com/products/brompheniramine.html

>  <CAS Number> (502)
980-71-2

>  <ALogP> (502)
0.784

>  <HBA_Count> (502)
3

>  <HBD_Count> (502)
0

>  <Num_RotatableBonds> (502)
7

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/05111810312D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2982    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0900    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5518    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1311    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  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  2  0  0  0  0
 13  8  1  0  0  0  0
  5 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
 16 22  1  0  0  0  0
 21 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (503)
809

>  <Formula> (503)
C24H26N2O4

>  <MolWeight> (503)
406.47424

>  <Item Name> (503)
Carvedilol

>  <Catalog Number> (503)
S1831

>  <Synonyms> (503)
Coreg, Dilatrend

>  <Target> (503)
Adrenergic Receptor

>  <Form> (503)
Free Base

>  <URL> (503)
http://www.selleckchem.com/products/carvedilol.html

>  <CAS Number> (503)
72956-09-3

>  <ALogP> (503)
4.014

>  <HBA_Count> (503)
3

>  <HBD_Count> (503)
3

>  <Num_RotatableBonds> (503)
10

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/05111810312D

 18 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.5463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3537    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9478    3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    3.3769    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
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (504)
810

>  <Formula> (504)
C6H13Cl2N7O3

>  <MolWeight> (504)
302.11852

>  <Item Name> (504)
Amiloride hydrochloride dihydrate

>  <Catalog Number> (504)
S2560

>  <Synonyms> (504)
MK-870

>  <Target> (504)
Sodium Channel

>  <Form> (504)
hydrochloride & dihydrate

>  <URL> (504)
http://www.selleckchem.com/products/amilorida.html

>  <CAS Number> (504)
17440-83-4

>  <ALogP> (504)
-0.78

>  <HBA_Count> (504)
3

>  <HBD_Count> (504)
4

>  <Num_RotatableBonds> (504)
2

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/05111810312D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 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
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1347    3.0188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (505)
811

>  <Formula> (505)
C9H14ClNO2

>  <MolWeight> (505)
203.66596

>  <Item Name> (505)
Phenylephrine hydrochloride

>  <Catalog Number> (505)
S2569

>  <Synonyms> (505)
N/A

>  <Target> (505)
Adrenergic Receptor

>  <Form> (505)
Hydrochloride

>  <URL> (505)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

>  <CAS Number> (505)
61-76-7

>  <ALogP> (505)
0.997

>  <HBA_Count> (505)
0

>  <HBD_Count> (505)
3

>  <Num_RotatableBonds> (505)
3

$$$$

csChFnd80/05111810312D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.1306    3.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    3.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    5.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    6.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5703    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  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
  2 10  2  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 17  1  0  0  0  0
 12 13  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (506)
812

>  <Formula> (506)
C16H25ClN2O

>  <MolWeight> (506)
296.8355

>  <Item Name> (506)
Ropinirole HCl

>  <Catalog Number> (506)
S3189

>  <Synonyms> (506)
N/A

>  <Target> (506)
Dopamine Receptor

>  <Form> (506)
HCl

>  <URL> (506)
http://www.selleckchem.com/products/ropinirole-hydrochloride.html

>  <CAS Number> (506)
91374-20-8

>  <ALogP> (506)
3.341

>  <HBA_Count> (506)
1

>  <HBD_Count> (506)
1

>  <Num_RotatableBonds> (506)
7

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/05111810312D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (507)
813

>  <Formula> (507)
C8H12ClNO2

>  <MolWeight> (507)
189.63938

>  <Item Name> (507)
(+,-)-Octopamine HCl

>  <Catalog Number> (507)
S3188

>  <Synonyms> (507)
N/A

>  <Target> (507)
Dopamine Receptor

>  <Form> (507)
HCl

>  <URL> (507)
http://www.selleckchem.com/products/octopamine-hcl.html

>  <CAS Number> (507)
770-05-8

>  <ALogP> (507)
0.565

>  <HBA_Count> (507)
0

>  <HBD_Count> (507)
3

>  <Num_RotatableBonds> (507)
2

$$$$
PF299804.cdx
csChFnd80/05111810312D

 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
    7.2904    4.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1369    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1387    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3484    0.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5574    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5560    2.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    4.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2976    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    4.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7474    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9528    4.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9436    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (508)
817

>  <Formula> (508)
C24H25ClFN5O2

>  <MolWeight> (508)
469.9390032

>  <Item Name> (508)
Dacomitinib (PF299804, PF-00299804)

>  <Catalog Number> (508)
S2727

>  <Synonyms> (508)
N/A

>  <Target> (508)
EGFR

>  <Form> (508)
Free Base

>  <URL> (508)
http://www.selleckchem.com/products/pf299804.html

>  <CAS Number> (508)
1110813-31-4

>  <ALogP> (508)
5.055

>  <HBA_Count> (508)
4

>  <HBD_Count> (508)
2

>  <Num_RotatableBonds> (508)
7

$$$$
Linagliptin.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (509)
820

>  <Formula> (509)
C25H28N8O2

>  <MolWeight> (509)
472.54222

>  <Item Name> (509)
Linagliptin (BI-1356)

>  <Catalog Number> (509)
S3031

>  <Synonyms> (509)
N/A

>  <Target> (509)
DPP-4

>  <Form> (509)
Free Base

>  <URL> (509)
http://www.selleckchem.com/products/linagliptin-bi-1356.html

>  <CAS Number> (509)
668270-12-0

>  <ALogP> (509)
2.718

>  <HBA_Count> (509)
5

>  <HBD_Count> (509)
1

>  <Num_RotatableBonds> (509)
5

$$$$
SCH727965.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (510)
821

>  <Formula> (510)
C21H28N6O2

>  <MolWeight> (510)
396.48602

>  <Item Name> (510)
Dinaciclib (SCH727965)

>  <Catalog Number> (510)
S2768

>  <Synonyms> (510)
N/A

>  <Target> (510)
CDK

>  <Form> (510)
Free Base

>  <URL> (510)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

>  <CAS Number> (510)
779353-01-4

>  <ALogP> (510)
2.152

>  <HBA_Count> (510)
2

>  <HBD_Count> (510)
2

>  <Num_RotatableBonds> (510)
7

$$$$
CP868569.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (511)
823

>  <Formula> (511)
C26H29N5O2

>  <MolWeight> (511)
443.54076

>  <Item Name> (511)
Crenolanib (CP-868596)

>  <Catalog Number> (511)
S2730

>  <Synonyms> (511)
N/A

>  <Target> (511)
PDGFR

>  <Form> (511)
Free Base

>  <URL> (511)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

>  <CAS Number> (511)
670220-88-9

>  <ALogP> (511)
3.192

>  <HBA_Count> (511)
4

>  <HBD_Count> (511)
1

>  <Num_RotatableBonds> (511)
5

$$$$
Erdosteine.cdx
csChFnd80/05111810312D

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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  2  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (512)
824

>  <Formula> (512)
C8H11NO4S2

>  <MolWeight> (512)
249.30724

>  <Item Name> (512)
Erdosteine

>  <Catalog Number> (512)
S1825

>  <Synonyms> (512)
N/A

>  <Target> (512)
Others

>  <Form> (512)
Free Base

>  <URL> (512)
http://www.selleckchem.com/products/erdosteine.html

>  <CAS Number> (512)
84611-23-4

>  <ALogP> (512)
-0.382

>  <HBA_Count> (512)
3

>  <HBD_Count> (512)
1

>  <Num_RotatableBonds> (512)
5

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/05111810312D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    8.1855    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4855    8.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7181    7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8181    8.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654    9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329   10.8527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    9.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6322    7.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    5.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3937    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3937    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0268    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2392    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3719    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9392    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    5.0180    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
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 18  2  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 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
 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 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
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 37  1  0  0  0  0
M  END
>  <Mol_ID> (513)
825

>  <Formula> (513)
C29H30N6O6

>  <MolWeight> (513)
558.5851

>  <Item Name> (513)
Olmesartan medoxomil (Benicar)

>  <Catalog Number> (513)
S1604

>  <Synonyms> (513)
Olmetec

>  <Target> (513)
RAAS

>  <Form> (513)
Free Base

>  <URL> (513)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

>  <CAS Number> (513)
144689-63-4

>  <ALogP> (513)
4.814

>  <HBA_Count> (513)
9

>  <HBD_Count> (513)
1

>  <Num_RotatableBonds> (513)
11

$$$$
Adenine hydrochloride.cdx
csChFnd80/05111810312D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397    1.4097    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  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (514)
830

>  <Formula> (514)
C5H6ClN5

>  <MolWeight> (514)
171.58764

>  <Item Name> (514)
Adenine hydrochloride

>  <Catalog Number> (514)
S1983

>  <Synonyms> (514)
N/A

>  <Target> (514)
DNA/RNA Synthesis

>  <Form> (514)
Hydrochloride

>  <URL> (514)
http://www.selleckchem.com/products/adenine-hydrochloride.html

>  <CAS Number> (514)
2922-28-3

>  <ALogP> (514)
-0.06

>  <HBA_Count> (514)
3

>  <HBD_Count> (514)
2

>  <Num_RotatableBonds> (514)
0

$$$$
Benidipine hydrochloride.cdx
csChFnd80/05111810312D

 38 40  0  0  0  0  0  0  0  0999 V2000
   12.1033    5.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.3458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    7.8458    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
 12  1  1  0  0  0  0
  6 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
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  9 25  1  0  0  0  0
 23 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
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 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 16 35  1  0  0  0  0
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 15 36  2  0  0  0  0
  3 17  1  0  0  0  0
 17 37  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (515)
831

>  <Formula> (515)
C28H32ClN3O6

>  <MolWeight> (515)
542.02318

>  <Item Name> (515)
Benidipine hydrochloride

>  <Catalog Number> (515)
S2017

>  <Synonyms> (515)
N/A

>  <Target> (515)
calcium channel

>  <Form> (515)
Hydrochloride

>  <URL> (515)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

>  <CAS Number> (515)
91599-74-5

>  <ALogP> (515)
4.36

>  <HBA_Count> (515)
4

>  <HBD_Count> (515)
1

>  <Num_RotatableBonds> (515)
9

$$$$
Clorsulon.cdx
csChFnd80/05111810312D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
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  9 10  1  0  0  0  0
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  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
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  5 16  1  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (516)
832

>  <Formula> (516)
C8H8Cl3N3O4S2

>  <MolWeight> (516)
380.65582

>  <Item Name> (516)
Clorsulon

>  <Catalog Number> (516)
S2613

>  <Synonyms> (516)
N/A

>  <Target> (516)
Antifection

>  <Form> (516)
Free Base

>  <URL> (516)
http://www.selleckchem.com/products/clorsulon.html

>  <CAS Number> (516)
60200-06-8

>  <ALogP> (516)
0.155

>  <HBA_Count> (516)
4

>  <HBD_Count> (516)
3

>  <Num_RotatableBonds> (516)
3

$$$$
Fluticasone propionate.cdx
csChFnd80/05111810312D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 33 35  1  0  0  0  0
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M  END
>  <Mol_ID> (517)
833

>  <Formula> (517)
C25H31F3O5S

>  <MolWeight> (517)
500.5708496

>  <Item Name> (517)
Fluticasone propionate (Flonase, Veramyst)

>  <Catalog Number> (517)
S1992

>  <Synonyms> (517)
N/A

>  <Target> (517)
Glucocorticoid Receptor

>  <Form> (517)
Free Base

>  <URL> (517)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

>  <CAS Number> (517)
80474-14-2

>  <ALogP> (517)
4.086

>  <HBA_Count> (517)
4

>  <HBD_Count> (517)
1

>  <Num_RotatableBonds> (517)
6

$$$$
Formoterol fumarate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (518)
834

>  <Formula> (518)
C42H52N4O12

>  <MolWeight> (518)
804.88188

>  <Item Name> (518)
Formoterol hemifumarate

>  <Catalog Number> (518)
S2020

>  <Synonyms> (518)
N/A

>  <Target> (518)
Adrenergic Receptor

>  <Form> (518)
Hemifumarate

>  <URL> (518)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (518)
43229-80-7

>  <ALogP> (518)
-1.526

>  <HBA_Count> (518)
6

>  <HBD_Count> (518)
8

>  <Num_RotatableBonds> (518)
18

$$$$
Ketotifen fumarate.cdx
csChFnd80/05111810312D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2570    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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 17 12  1  0  0  0  0
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 22  5  1  0  0  0  0
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 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (519)
835

>  <Formula> (519)
C23H23NO5S

>  <MolWeight> (519)
425.49742

>  <Item Name> (519)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (519)
S2024

>  <Synonyms> (519)
N/A

>  <Target> (519)
Histamine Receptor

>  <Form> (519)
Fumarate

>  <URL> (519)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (519)
34580-14-8

>  <ALogP> (519)
0.772

>  <HBA_Count> (519)
3

>  <HBD_Count> (519)
0

>  <Num_RotatableBonds> (519)
2

$$$$
Lacidipine.cdx
csChFnd80/05111810312D

 33 34  0  0  0  0  0  0  0  0999 V2000
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    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    8.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8928    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5928    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2977    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3422    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
  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
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
  8 20  1  0  0  0  0
 20 33  2  0  0  0  0
M  END
>  <Mol_ID> (520)
836

>  <Formula> (520)
C26H33NO6

>  <MolWeight> (520)
455.54332

>  <Item Name> (520)
Lacidipine (Lacipil, Motens)

>  <Catalog Number> (520)
S1994

>  <Synonyms> (520)
Lacipil, Motens

>  <Target> (520)
Calcium Channel

>  <Form> (520)
Free Base

>  <URL> (520)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (520)
103890-78-4

>  <ALogP> (520)
3.824

>  <HBA_Count> (520)
6

>  <HBD_Count> (520)
1

>  <Num_RotatableBonds> (520)
11

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/05111810312D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    0.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    3.4117    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3641    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8739    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    2.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5394    7.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 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  3  1  0  0  0  0
  4 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  5  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (521)
837

>  <Formula> (521)
C17H19N3

>  <MolWeight> (521)
265.35286

>  <Item Name> (521)
Mirtazapine (Remeron, Avanza)

>  <Catalog Number> (521)
S2016

>  <Synonyms> (521)
N/A

>  <Target> (521)
5-HT Receptor

>  <Form> (521)
Free Base

>  <URL> (521)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

>  <CAS Number> (521)
85650-52-8

>  <ALogP> (521)
3.094

>  <HBA_Count> (521)
1

>  <HBD_Count> (521)
0

>  <Num_RotatableBonds> (521)
0

$$$$
Mometasone furoate.cdx
csChFnd80/05111810312D

 37 41  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
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0271    6.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    7.1974    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   13.3042    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5953    8.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3829    8.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3425    7.8198    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
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 10  5  1  0  0  0  0
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 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
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
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 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (522)
838

>  <Formula> (522)
C27H30Cl2O6

>  <MolWeight> (522)
521.4295

>  <Item Name> (522)
Mometasone furoate

>  <Catalog Number> (522)
S1987

>  <Synonyms> (522)
N/A

>  <Target> (522)
Glucocorticoid Receptor

>  <Form> (522)
Furoate

>  <URL> (522)
http://www.selleckchem.com/products/mometasone-furoate.html

>  <CAS Number> (522)
83919-23-7

>  <ALogP> (522)
4.616

>  <HBA_Count> (522)
5

>  <HBD_Count> (522)
1

>  <Num_RotatableBonds> (522)
5

$$$$
Pidotimod.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.5487    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    2.2528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    4.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4617    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  6  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12  9  1  6  0  0  0
  3  9  1  0  0  0  0
M  END
>  <Mol_ID> (523)
839

>  <Formula> (523)
C9H12N2O4S

>  <MolWeight> (523)
244.26758

>  <Item Name> (523)
Pidotimod

>  <Catalog Number> (523)
S3106

>  <Synonyms> (523)
N/A

>  <Target> (523)
Others

>  <Form> (523)
Free Base

>  <URL> (523)
http://www.selleckchem.com/products/pidotimod.html

>  <CAS Number> (523)
121808-62-6

>  <ALogP> (523)
-0.939

>  <HBA_Count> (523)
3

>  <HBD_Count> (523)
1

>  <Num_RotatableBonds> (523)
2

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/05111810312D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
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  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (524)
841

>  <Formula> (524)
C8H12ClNO3

>  <MolWeight> (524)
205.63878

>  <Item Name> (524)
Pyridoxine hydrochloride

>  <Catalog Number> (524)
S3113

>  <Synonyms> (524)
N/A

>  <Target> (524)
Vitamin

>  <Form> (524)
Hydrochloride

>  <URL> (524)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

>  <CAS Number> (524)
58-56-0

>  <ALogP> (524)
-0.108

>  <HBA_Count> (524)
1

>  <HBD_Count> (524)
3

>  <Num_RotatableBonds> (524)
2

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/05111810312D

 20 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7758    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  2  0  0  0  0
M  END
>  <Mol_ID> (525)
842

>  <Formula> (525)
C15H25ClN2O2

>  <MolWeight> (525)
300.8242

>  <Item Name> (525)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (525)
S2573

>  <Synonyms> (525)
N/A

>  <Target> (525)
Calcium Channel

>  <Form> (525)
Hydrochloride

>  <URL> (525)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (525)
136-47-0

>  <ALogP> (525)
3.343

>  <HBA_Count> (525)
2

>  <HBD_Count> (525)
1

>  <Num_RotatableBonds> (525)
9

$$$$
Urapidil hydrochloride.cdx
csChFnd80/05111810312D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.6983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.2983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    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  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  1 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 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 15  1  0  0  0  0
 18 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
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (526)
843

>  <Formula> (526)
C20H30ClN5O3

>  <MolWeight> (526)
423.9369

>  <Item Name> (526)
Urapidil hydrochloride

>  <Catalog Number> (526)
S2025

>  <Synonyms> (526)
N/A

>  <Target> (526)
5-HT Receptor

>  <Form> (526)
Hydrochloride

>  <URL> (526)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

>  <CAS Number> (526)
64887-14-5

>  <ALogP> (526)
1.808

>  <HBA_Count> (526)
3

>  <HBD_Count> (526)
1

>  <Num_RotatableBonds> (526)
7

$$$$
Albendazole oxide.cdx
csChFnd80/05111810312D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5097    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8122    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9049    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (527)
844

>  <Formula> (527)
C12H15N3O3S

>  <MolWeight> (527)
281.3308

>  <Item Name> (527)
Albendazole Oxide (Ricobendazole)

>  <Catalog Number> (527)
S1836

>  <Synonyms> (527)
N/A

>  <Target> (527)
Microtubule Associated

>  <Form> (527)
Free Base

>  <URL> (527)
http://www.selleckchem.com/products/albendazole-oxide-ricobendazole.html

>  <CAS Number> (527)
54029-12-8

>  <ALogP> (527)
1.953

>  <HBA_Count> (527)
4

>  <HBD_Count> (527)
2

>  <Num_RotatableBonds> (527)
5

$$$$
Alibendol.cdx
csChFnd80/05111810312D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 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
    4.8371    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 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
M  END
>  <Mol_ID> (528)
845

>  <Formula> (528)
C13H17NO4

>  <MolWeight> (528)
251.27838

>  <Item Name> (528)
Alibendol

>  <Catalog Number> (528)
S1928

>  <Synonyms> (528)
N/A

>  <Target> (528)
Others

>  <Form> (528)
Free Base

>  <URL> (528)
http://www.selleckchem.com/products/alibendol.html

>  <CAS Number> (528)
26750-81-2

>  <ALogP> (528)
1.248

>  <HBA_Count> (528)
2

>  <HBD_Count> (528)
3

>  <Num_RotatableBonds> (528)
6

$$$$
Aspartame.cdx
csChFnd80/05111810312D

 21 21  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
    2.4291    2.1024    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
    3.6415    1.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 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 13  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (529)
846

>  <Formula> (529)
C14H18N2O5

>  <MolWeight> (529)
294.30312

>  <Item Name> (529)
Aspartame

>  <Catalog Number> (529)
S2036

>  <Synonyms> (529)
Nutrasweet

>  <Target> (529)
Others

>  <Form> (529)
Free Base

>  <URL> (529)
http://www.selleckchem.com/products/aspartame.html

>  <CAS Number> (529)
22839-47-0

>  <ALogP> (529)
-2.455

>  <HBA_Count> (529)
4

>  <HBD_Count> (529)
2

>  <Num_RotatableBonds> (529)
8

$$$$
Bifonazole.cdx
csChFnd80/05111810312D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (530)
847

>  <Formula> (530)
C22H18N2

>  <MolWeight> (530)
310.39172

>  <Item Name> (530)
Bifonazole

>  <Catalog Number> (530)
S1854

>  <Synonyms> (530)
N/A

>  <Target> (530)
Antifection

>  <Form> (530)
Free Base

>  <URL> (530)
http://www.selleckchem.com/products/bifonazole.html

>  <CAS Number> (530)
60628-96-8

>  <ALogP> (530)
4.637

>  <HBA_Count> (530)
1

>  <HBD_Count> (530)
0

>  <Num_RotatableBonds> (530)
4

$$$$
Butoconazole nitrate.cdx
csChFnd80/05111810312D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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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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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (531)
848

>  <Formula> (531)
C19H18Cl3N3O3S

>  <MolWeight> (531)
474.78852

>  <Item Name> (531)
Butoconazole nitrate

>  <Catalog Number> (531)
S1833

>  <Synonyms> (531)
N/A

>  <Target> (531)
Antifection

>  <Form> (531)
Nitrate

>  <URL> (531)
http://www.selleckchem.com/products/butoconazole-nitrate.html

>  <CAS Number> (531)
64872-77-1

>  <ALogP> (531)
5.238

>  <HBA_Count> (531)
1

>  <HBD_Count> (531)
0

>  <Num_RotatableBonds> (531)
7

$$$$
Epalrestat.cdx
csChFnd80/05111810312D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    1.5656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    4.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9662    3.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 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 10  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  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
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (532)
849

>  <Formula> (532)
C15H13NO3S2

>  <MolWeight> (532)
319.39862

>  <Item Name> (532)
Epalrestat

>  <Catalog Number> (532)
S2035

>  <Synonyms> (532)
N/A

>  <Target> (532)
Others

>  <Form> (532)
Free Base

>  <URL> (532)
http://www.selleckchem.com/products/epalrestat.html

>  <CAS Number> (532)
82159-09-9

>  <ALogP> (532)
3.442

>  <HBA_Count> (532)
2

>  <HBD_Count> (532)
0

>  <Num_RotatableBonds> (532)
4

$$$$
Ganciclovir.cdx
csChFnd80/05111810312D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9  5  1  0  0  0  0
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  7 11  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
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (533)
850

>  <Formula> (533)
C9H13N5O4

>  <MolWeight> (533)
255.23062

>  <Item Name> (533)
Ganciclovir

>  <Catalog Number> (533)
S1878

>  <Synonyms> (533)
Cytovene

>  <Target> (533)
Antifection

>  <Form> (533)
Free Base

>  <URL> (533)
http://www.selleckchem.com/products/ganciclovir.html

>  <CAS Number> (533)
82410-32-0

>  <ALogP> (533)
-1.934

>  <HBA_Count> (533)
4

>  <HBD_Count> (533)
4

>  <Num_RotatableBonds> (533)
5

$$$$
Phentolamine mesilate.cdx
csChFnd80/05111810312D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    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
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3583    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  6  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  1  1  0  0  0  0
  3 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  3  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21  5  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (534)
851

>  <Formula> (534)
C18H23N3O4S

>  <MolWeight> (534)
377.45792

>  <Item Name> (534)
Phentolamine Mesylate

>  <Catalog Number> (534)
S2038

>  <Synonyms> (534)
Regitine

>  <Target> (534)
adrenergic receptor

>  <Form> (534)
Mesylate

>  <URL> (534)
http://www.selleckchem.com/products/phentolamine-mesilate.html

>  <CAS Number> (534)
65-28-1

>  <ALogP> (534)
2.555

>  <HBA_Count> (534)
1

>  <HBD_Count> (534)
2

>  <Num_RotatableBonds> (534)
4

$$$$
Sulphadimethoxine.cdx
csChFnd80/05111810312D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0538    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5431    3.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    0.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  2 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  2  1  0  0  0  0
  9 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (535)
852

>  <Formula> (535)
C12H14N4O4S

>  <MolWeight> (535)
310.32896

>  <Item Name> (535)
Sulphadimethoxine

>  <Catalog Number> (535)
S1962

>  <Synonyms> (535)
Di-Methox, Albon

>  <Target> (535)
Antifection

>  <Form> (535)
Free Base

>  <URL> (535)
http://www.selleckchem.com/products/sulphadimethoxine.html

>  <CAS Number> (535)
122-11-2

>  <ALogP> (535)
1.358

>  <HBA_Count> (535)
6

>  <HBD_Count> (535)
2

>  <Num_RotatableBonds> (535)
5

$$$$
Uridine.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    1.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    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  2  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  9  2  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
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (536)
853

>  <Formula> (536)
C9H12N2O6

>  <MolWeight> (536)
244.20138

>  <Item Name> (536)
Uridine

>  <Catalog Number> (536)
S2029

>  <Synonyms> (536)
N/A

>  <Target> (536)
DNA/RNA Synthesis

>  <Form> (536)
Free Base

>  <URL> (536)
http://www.selleckchem.com/products/uridine.html

>  <CAS Number> (536)
58-96-8

>  <ALogP> (536)
-2.451

>  <HBA_Count> (536)
3

>  <HBD_Count> (536)
4

>  <Num_RotatableBonds> (536)
2

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/05111810312D

 27 26  0  0  0  0  0  0  0  0999 V2000
    7.0393    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4642    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0889    4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    4.9628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3013    2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    2.8700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7262    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5137    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9344    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262    0.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2134    2.2982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1502    3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4502    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0807    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5034    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4666    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8303    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1920    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7921    2.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 14 13  1  0  0  0  0
 19 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (537)
854

>  <Formula> (537)
C18H28N2O7

>  <MolWeight> (537)
384.42412

>  <Item Name> (537)
Enalaprilat dihydrate

>  <Catalog Number> (537)
S1657

>  <Synonyms> (537)
N/A

>  <Target> (537)
RAAS

>  <Form> (537)
Dihydrate

>  <URL> (537)
http://www.selleckchem.com/products/Enalaprilat.html

>  <CAS Number> (537)
84680-54-6

>  <ALogP> (537)
-1.53

>  <HBA_Count> (537)
3

>  <HBD_Count> (537)
1

>  <Num_RotatableBonds> (537)
8

$$$$
Cefoperazone acid.cdx
csChFnd80/05111810312D

 45 49  0  0  0  0  0  0  0  0999 V2000
    5.8404   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404   10.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    9.6324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2653   11.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   12.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653   10.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6653   11.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529   13.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446   14.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   11.7324    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   12.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   13.8223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   14.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   11.8605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   10.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518   12.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6518    9.3459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9994    9.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3605   11.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859    8.7204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3335    9.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6248    7.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6114    6.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2503    5.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590    6.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8980    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5356    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5256    2.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2402    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3235    8.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6758    8.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0381    9.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0482   10.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6959   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3857   10.1673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    5.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1880    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    8.9324    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  5  1  0  0  0  0
  1  9  1  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
  9 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 14  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  2  0  0  0  0
  7 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 25 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 25  1  0  0  0  0
 37 40  1  0  0  0  0
 30 41  2  0  0  0  0
 31 42  2  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  6  0  0  0
M  END
>  <Mol_ID> (538)
855

>  <Formula> (538)
C25H27N9O8S2

>  <MolWeight> (538)
645.66738

>  <Item Name> (538)
Cefoperazone (Cefobid)

>  <Catalog Number> (538)
S1611

>  <Synonyms> (538)
N/A

>  <Target> (538)
Antifection

>  <Form> (538)
Free Base

>  <URL> (538)
http://www.selleckchem.com/products/cefoperazone-cefobid.html

>  <CAS Number> (538)
62893-19-0

>  <ALogP> (538)
-0.792

>  <HBA_Count> (538)
9

>  <HBD_Count> (538)
3

>  <Num_RotatableBonds> (538)
9

$$$$
Acemetacin.cdx
csChFnd80/05111810312D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    6.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    6.1728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    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  2  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
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 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 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (539)
856

>  <Formula> (539)
C21H18ClNO6

>  <MolWeight> (539)
415.82372

>  <Item Name> (539)
Acemetacin (Emflex)

>  <Catalog Number> (539)
S2602

>  <Synonyms> (539)
N/A

>  <Target> (539)
COX

>  <Form> (539)
Free Base

>  <URL> (539)
http://www.selleckchem.com/products/acemetacin-emflex.html

>  <CAS Number> (539)
53164-05-9

>  <ALogP> (539)
3.942

>  <HBA_Count> (539)
5

>  <HBD_Count> (539)
0

>  <Num_RotatableBonds> (539)
7

$$$$
NATACYN (natamycin).cdx
csChFnd80/05111810312D

 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
    2.4291    4.2098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    4.8624    2.8049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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    7.2873    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    9.8195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8624    8.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   11.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (540)
857

>  <Formula> (540)
C33H47NO13

>  <MolWeight> (540)
665.72518

>  <Item Name> (540)
Natamycin

>  <Catalog Number> (540)
S1517

>  <Synonyms> (540)
Pimaricin

>  <Target> (540)
Antifection

>  <Form> (540)
Free Base

>  <URL> (540)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

>  <CAS Number> (540)
7681-93-8

>  <ALogP> (540)
-2.824

>  <HBA_Count> (540)
7

>  <HBD_Count> (540)
5

>  <Num_RotatableBonds> (540)
3

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/05111810312D

 23 23  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
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (541)
858

>  <Formula> (541)
C17H26ClNO4

>  <MolWeight> (541)
343.84564

>  <Item Name> (541)
Buflomedil HCl

>  <Catalog Number> (541)
S2607

>  <Synonyms> (541)
N/A

>  <Target> (541)
Adrenergic Receptor

>  <Form> (541)
Hydrochloride

>  <URL> (541)
http://www.selleckchem.com/products/auflomedil-hcl.html

>  <CAS Number> (541)
35543-24-9

>  <ALogP> (541)
2.939

>  <HBA_Count> (541)
4

>  <HBD_Count> (541)
0

>  <Num_RotatableBonds> (541)
8

$$$$
Clindamycin palmitate hydrochloride.cdx
csChFnd80/05111810312D

 45 45  0  0  0  0  0  0  0  0999 V2000
    8.7194    4.4042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (542)
859

>  <Formula> (542)
C34H64Cl2N2O6S

>  <MolWeight> (542)
699.85276

>  <Item Name> (542)
Clindamycin palmitate HCl

>  <Catalog Number> (542)
S2596

>  <Synonyms> (542)
N/A

>  <Target> (542)
Others

>  <Form> (542)
Hydrochloride

>  <URL> (542)
http://www.selleckchem.com/products/clindamycin-palmitate-hcl.html

>  <CAS Number> (542)
25507-04-4

>  <ALogP> (542)
8.635

>  <HBA_Count> (542)
4

>  <HBD_Count> (542)
3

>  <Num_RotatableBonds> (542)
23

$$$$
Clobetasol propionate.cdx
csChFnd80/05111810312D

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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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 14 21  1  1  0  0  0
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 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
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 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (543)
860

>  <Formula> (543)
C25H32ClFO5

>  <MolWeight> (543)
466.9699832

>  <Item Name> (543)
Clobetasol propionate

>  <Catalog Number> (543)
S2584

>  <Synonyms> (543)
N/A

>  <Target> (543)
Glucocorticoid Receptor

>  <Form> (543)
Free Base

>  <URL> (543)
http://www.selleckchem.com/products/clobetasol-propionate.html

>  <CAS Number> (543)
25122-46-7

>  <ALogP> (543)
3.958

>  <HBA_Count> (543)
4

>  <HBD_Count> (543)
1

>  <Num_RotatableBonds> (543)
5

$$$$
Lonidamine.cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 11 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 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (544)
861

>  <Formula> (544)
C15H10Cl2N2O2

>  <MolWeight> (544)
321.1581

>  <Item Name> (544)
Lonidamine

>  <Catalog Number> (544)
S2610

>  <Synonyms> (544)
N/A

>  <Target> (544)
Others

>  <Form> (544)
Free Base

>  <URL> (544)
http://www.selleckchem.com/products/lonidamine.html

>  <CAS Number> (544)
50264-69-2

>  <ALogP> (544)
4.65

>  <HBA_Count> (544)
2

>  <HBD_Count> (544)
0

>  <Num_RotatableBonds> (544)
3

$$$$
L-Thyroxine.cdx
csChFnd80/05111810312D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   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 19  1  0  0  0  0
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 21 23  2  0  0  0  0
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M  END
>  <Mol_ID> (545)
862

>  <Formula> (545)
C15H11I4NO4

>  <MolWeight> (545)
776.87002

>  <Item Name> (545)
L-Thyroxine

>  <Catalog Number> (545)
S2599

>  <Synonyms> (545)
N/A

>  <Target> (545)
Others

>  <Form> (545)
Free Base

>  <URL> (545)
http://www.selleckchem.com/products/l-thyroxine.html

>  <CAS Number> (545)
51-48-9

>  <ALogP> (545)
2.026

>  <HBA_Count> (545)
2

>  <HBD_Count> (545)
2

>  <Num_RotatableBonds> (545)
5

$$$$
Miglitol.cdx
csChFnd80/05111810312D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0951    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0951    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (546)
863

>  <Formula> (546)
C8H17NO5

>  <MolWeight> (546)
207.22428

>  <Item Name> (546)
Miglitol (Glyset)

>  <Catalog Number> (546)
S2589

>  <Synonyms> (546)
N/A

>  <Target> (546)
Others

>  <Form> (546)
Free Base

>  <URL> (546)
http://www.selleckchem.com/products/miglitol-glyset.html

>  <CAS Number> (546)
72432-03-2

>  <ALogP> (546)
-2.444

>  <HBA_Count> (546)
0

>  <HBD_Count> (546)
5

>  <Num_RotatableBonds> (546)
3

$$$$
Phenacetin.cdx
csChFnd80/05111810312D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (547)
864

>  <Formula> (547)
C10H13NO2

>  <MolWeight> (547)
179.21572

>  <Item Name> (547)
Phenacetin

>  <Catalog Number> (547)
S2577

>  <Synonyms> (547)
N/A

>  <Target> (547)
COX

>  <Form> (547)
Free Base

>  <URL> (547)
http://www.selleckchem.com/products/phenacetin.html

>  <CAS Number> (547)
62-44-2

>  <ALogP> (547)
1.282

>  <HBA_Count> (547)
2

>  <HBD_Count> (547)
1

>  <Num_RotatableBonds> (547)
3

$$$$
Esomeprazole sodium.cdx
csChFnd80/05111810312D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (548)
865

>  <Formula> (548)
C17H18N3NaO3S

>  <MolWeight> (548)
367.39789

>  <Item Name> (548)
Esomeprazole Sodium

>  <Catalog Number> (548)
S2233

>  <Synonyms> (548)
N/A

>  <Target> (548)
ATPase

>  <Form> (548)
Sodium salt

>  <URL> (548)
http://www.selleckchem.com/products/Esomeprazole-sodium-Nexium-I.V..html

>  <CAS Number> (548)
161796-78-7

>  <ALogP> (548)
3.008

>  <HBA_Count> (548)
5

>  <HBD_Count> (548)
0

>  <Num_RotatableBonds> (548)
5

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (549)
866

>  <Formula> (549)
C22H25ClN2O8

>  <MolWeight> (549)
480.8955

>  <Item Name> (549)
Tetracycline hydrochloride

>  <Catalog Number> (549)
S2574

>  <Synonyms> (549)
N/A

>  <Target> (549)
Antifection

>  <Form> (549)
Hydrochloride

>  <URL> (549)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

>  <CAS Number> (549)
64-75-5

>  <ALogP> (549)
-0.513

>  <HBA_Count> (549)
3

>  <HBD_Count> (549)
4

>  <Num_RotatableBonds> (549)
2

$$$$
Thiamphenicol.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (550)
867

>  <Formula> (550)
C12H15Cl2NO5S

>  <MolWeight> (550)
356.2222

>  <Item Name> (550)
Thiamphenicol (Thiophenicol)

>  <Catalog Number> (550)
S2583

>  <Synonyms> (550)
N/A

>  <Target> (550)
Antifection

>  <Form> (550)
Free Base

>  <URL> (550)
http://www.selleckchem.com/products/thiamphenicol-thiophenicol.html

>  <CAS Number> (550)
15318-45-3

>  <ALogP> (550)
0.657

>  <HBA_Count> (550)
3

>  <HBD_Count> (550)
3

>  <Num_RotatableBonds> (550)
6

$$$$
Tolfenamic acid.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (551)
868

>  <Formula> (551)
C14H12ClNO2

>  <MolWeight> (551)
261.70358

>  <Item Name> (551)
Tolfenamic acid

>  <Catalog Number> (551)
S1959

>  <Synonyms> (551)
N/A

>  <Target> (551)
COX

>  <Form> (551)
Free Base

>  <URL> (551)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (551)
13710-19-5

>  <ALogP> (551)
4.16

>  <HBA_Count> (551)
1

>  <HBD_Count> (551)
1

>  <Num_RotatableBonds> (551)
3

$$$$
Tolvaptan.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (552)
869

>  <Formula> (552)
C26H25ClN2O3

>  <MolWeight> (552)
448.9413

>  <Item Name> (552)
Tolvaptan (OPC-41061)

>  <Catalog Number> (552)
S2593

>  <Synonyms> (552)
Samsca

>  <Target> (552)
Estrogen/progestogen Receptor

>  <Form> (552)
Free Base

>  <URL> (552)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

>  <CAS Number> (552)
150683-30-0

>  <ALogP> (552)
5.127

>  <HBA_Count> (552)
2

>  <HBD_Count> (552)
2

>  <Num_RotatableBonds> (552)
3

$$$$
Zidovudine.cdx
csChFnd80/05111810312D

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  2  9  2  0  0  0  0
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M  END
>  <Mol_ID> (553)
870

>  <Formula> (553)
C10H13N5O4

>  <MolWeight> (553)
267.24132

>  <Item Name> (553)
Zidovudine (Retrovir)

>  <Catalog Number> (553)
S2579

>  <Synonyms> (553)
azidothymidine

>  <Target> (553)
Reverse Transcriptase

>  <Form> (553)
Free Base

>  <URL> (553)
http://www.selleckchem.com/products/zidovudine-retrovir.html

>  <CAS Number> (553)
30516-87-1

>  <ALogP> (553)
0.064

>  <HBA_Count> (553)
4

>  <HBD_Count> (553)
2

>  <Num_RotatableBonds> (553)
3

$$$$
Gliclazide.cdx
csChFnd80/05111810312D

 22 24  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
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  1  2  2  0  0  0  0
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  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 13  2  0  0  0  0
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 17 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (554)
876

>  <Formula> (554)
C15H21N3O3S

>  <MolWeight> (554)
323.41054

>  <Item Name> (554)
Gliclazide (Diamicron)

>  <Catalog Number> (554)
S2601

>  <Synonyms> (554)
N/A

>  <Target> (554)
Potassium Channel

>  <Form> (554)
Free Base

>  <URL> (554)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (554)
21187-98-4

>  <ALogP> (554)
1.905

>  <HBA_Count> (554)
3

>  <HBD_Count> (554)
2

>  <Num_RotatableBonds> (554)
3

$$$$
Idebenone.cdx
csChFnd80/05111810312D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (555)
877

>  <Formula> (555)
C19H30O5

>  <MolWeight> (555)
338.4385

>  <Item Name> (555)
Idebenone

>  <Catalog Number> (555)
S2605

>  <Synonyms> (555)
N/A

>  <Target> (555)
ROS

>  <Form> (555)
Free Base

>  <URL> (555)
http://www.selleckchem.com/products/idebenone.html

>  <CAS Number> (555)
58186-27-9

>  <ALogP> (555)
3.836

>  <HBA_Count> (555)
4

>  <HBD_Count> (555)
1

>  <Num_RotatableBonds> (555)
12

$$$$
Quinapril hydrochloride.cdx
csChFnd80/05111810312D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (556)
879

>  <Formula> (556)
C25H31ClN2O5

>  <MolWeight> (556)
474.97704

>  <Item Name> (556)
Quinapril hydrochloride (Accupril)

>  <Catalog Number> (556)
S2581

>  <Synonyms> (556)
N/A

>  <Target> (556)
RAAS

>  <Form> (556)
Hydrochloride

>  <URL> (556)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

>  <CAS Number> (556)
82586-55-8

>  <ALogP> (556)
1.038

>  <HBA_Count> (556)
4

>  <HBD_Count> (556)
1

>  <Num_RotatableBonds> (556)
10

$$$$
Atracurium besylate.cdx
csChFnd80/05111810312D

 87 92  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (557)
881

>  <Formula> (557)
C65H82N2O18S2

>  <MolWeight> (557)
1243.47918

>  <Item Name> (557)
Atracurium besylate

>  <Catalog Number> (557)
S1832

>  <Synonyms> (557)
N/A

>  <Target> (557)
AChR

>  <Form> (557)
Dibesylate

>  <URL> (557)
http://www.selleckchem.com/products/atracurium-besylate.html

>  <CAS Number> (557)
64228-81-5

>  <ALogP> (557)
3.646

>  <HBA_Count> (557)
12

>  <HBD_Count> (557)
0

>  <Num_RotatableBonds> (557)
28

$$$$
Captopril.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (558)
882

>  <Formula> (558)
C9H15NO3S

>  <MolWeight> (558)
217.2853

>  <Item Name> (558)
Captopril (Capoten)

>  <Catalog Number> (558)
S2051

>  <Synonyms> (558)
N/A

>  <Target> (558)
RAAS

>  <Form> (558)
Free Base

>  <URL> (558)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (558)
62571-86-2

>  <ALogP> (558)
0.667

>  <HBA_Count> (558)
2

>  <HBD_Count> (558)
0

>  <Num_RotatableBonds> (558)
3

$$$$
Cyproterone acetate.cdx
csChFnd80/05111810312D

 32 36  0  0  0  0  0  0  0  0999 V2000
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (559)
883

>  <Formula> (559)
C24H29ClO4

>  <MolWeight> (559)
416.93766

>  <Item Name> (559)
Cyproterone acetate

>  <Catalog Number> (559)
S2042

>  <Synonyms> (559)
N/A

>  <Target> (559)
Androgen Receptor/P450

>  <Form> (559)
Free Base

>  <URL> (559)
http://www.selleckchem.com/products/cyproterone-acetate.html

>  <CAS Number> (559)
427-51-0

>  <ALogP> (559)
3.314

>  <HBA_Count> (559)
4

>  <HBD_Count> (559)
0

>  <Num_RotatableBonds> (559)
3

$$$$
Doxifluridine.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  1  0  0  0
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M  END
>  <Mol_ID> (560)
885

>  <Formula> (560)
C9H11FN2O5

>  <MolWeight> (560)
246.1924432

>  <Item Name> (560)
Doxifluridine

>  <Catalog Number> (560)
S2045

>  <Synonyms> (560)
N/A

>  <Target> (560)
Phosphorylase

>  <Form> (560)
Free Base

>  <URL> (560)
http://www.selleckchem.com/products/doxifluridine.html

>  <CAS Number> (560)
3094-09-5

>  <ALogP> (560)
-1.653

>  <HBA_Count> (560)
3

>  <HBD_Count> (560)
3

>  <Num_RotatableBonds> (560)
1

$$$$
Gimeracil.cdx
csChFnd80/05111810312D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (561)
886

>  <Formula> (561)
C5H4ClNO2

>  <MolWeight> (561)
145.54376

>  <Item Name> (561)
Gimeracil

>  <Catalog Number> (561)
S2055

>  <Synonyms> (561)
N/A

>  <Target> (561)
Dehydrogenase

>  <Form> (561)
Free Base

>  <URL> (561)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (561)
103766-25-2

>  <ALogP> (561)
-0.493

>  <HBA_Count> (561)
1

>  <HBD_Count> (561)
2

>  <Num_RotatableBonds> (561)
0

$$$$
Lornoxicam.cdx
csChFnd80/05111810312D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6330    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  2  2  0  0  0  0
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  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 19  1  1  0  0  0  0
 15 21  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  2  0  0  0  0
M  END
>  <Mol_ID> (562)
887

>  <Formula> (562)
C13H10ClN3O4S2

>  <MolWeight> (562)
371.8192

>  <Item Name> (562)
Lornoxicam (Xefo)

>  <Catalog Number> (562)
S2047

>  <Synonyms> (562)
N/A

>  <Target> (562)
COX

>  <Form> (562)
Free Base

>  <URL> (562)
http://www.selleckchem.com/products/lornoxicam-xefo.html

>  <CAS Number> (562)
70374-39-9

>  <ALogP> (562)
0.913

>  <HBA_Count> (562)
4

>  <HBD_Count> (562)
2

>  <Num_RotatableBonds> (562)
2

$$$$
Memantine HCl.cdx
csChFnd80/05111810312D

 14 15  0  0  0  0  0  0  0  0999 V2000
    8.3216    0.9987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6476    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937    0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9937    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.8513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8 10  1  0  0  0  0
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 11 10  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (563)
888

>  <Formula> (563)
C12H22ClN

>  <MolWeight> (563)
215.76278

>  <Item Name> (563)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (563)
S2043

>  <Synonyms> (563)
N/A

>  <Target> (563)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (563)
Hydrochloride

>  <URL> (563)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (563)
41100-52-1

>  <ALogP> (563)
2.289

>  <HBA_Count> (563)
0

>  <HBD_Count> (563)
1

>  <Num_RotatableBonds> (563)
0

$$$$
Metoprolol tartrate.cdx
csChFnd80/05111810312D

 48 47  0  0  0  0  0  0  0  0999 V2000
   23.1152    4.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.3318    5.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    5.4707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6903    4.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5443    4.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3318    6.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4779    5.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6269    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 36  1  0  0  0  0
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 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (564)
889

>  <Formula> (564)
C34H56N2O12

>  <MolWeight> (564)
684.81464

>  <Item Name> (564)
Metoprolol tartrate

>  <Catalog Number> (564)
S1856

>  <Synonyms> (564)
N/A

>  <Target> (564)
Adrenergic Receptor

>  <Form> (564)
Tartrate

>  <URL> (564)
http://www.selleckchem.com/products/metoprolol-tartrate.html

>  <CAS Number> (564)
392-17-7

>  <ALogP> (564)
-3.559

>  <HBA_Count> (564)
6

>  <HBD_Count> (564)
6

>  <Num_RotatableBonds> (564)
21

$$$$
Nimesulide.cdx
csChFnd80/05111810312D

 21 22  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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    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    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
  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
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 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  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (565)
890

>  <Formula> (565)
C13H12N2O5S

>  <MolWeight> (565)
308.30978

>  <Item Name> (565)
Nimesulide

>  <Catalog Number> (565)
S2040

>  <Synonyms> (565)
N/A

>  <Target> (565)
COX

>  <Form> (565)
Free Base

>  <URL> (565)
http://www.selleckchem.com/products/nimesulide.html

>  <CAS Number> (565)
51803-78-2

>  <ALogP> (565)
2.195

>  <HBA_Count> (565)
3

>  <HBD_Count> (565)
1

>  <Num_RotatableBonds> (565)
5

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/05111810312D

 26 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8206    2.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0288    1.5483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8206    3.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2371    2.2458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4453    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6535    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4453    0.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3288    0.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5371    3.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9371    3.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7288    0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0722    1.7792    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 13  1  6  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
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 18 23  1  1  0  0  0
 18 24  1  6  0  0  0
 16 25  1  6  0  0  0
M  END
>  <Mol_ID> (566)
891

>  <Formula> (566)
C12H19NO10

>  <MolWeight> (566)
337.27996

>  <Item Name> (566)
Noradrenaline bitartrate monohydrate (Levoph

>  <Catalog Number> (566)
S2615

>  <Synonyms> (566)
N/A

>  <Target> (566)
Adrenergic Receptor

>  <Form> (566)
 bitartrate monohydrate

>  <URL> (566)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

>  <CAS Number> (566)
108341-18-0

>  <ALogP> (566)
-4.409

>  <HBA_Count> (566)
2

>  <HBD_Count> (566)
6

>  <Num_RotatableBonds> (566)
5

$$$$
Orphenadrine citrate.cdx
csChFnd80/05111810312D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    2.8098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6500    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    7.0146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    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
    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
    4.8624    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2957    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5553    2.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8341    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6217    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7719    4.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1968    4.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9844    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4092    5.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604    1.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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  1  0  0  0  0
  7  9  1  0  0  0  0
  1 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  1  1  0  0  0  0
  4 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  4  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  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 22 29  2  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (567)
892

>  <Formula> (567)
C24H31NO8

>  <MolWeight> (567)
461.50484

>  <Item Name> (567)
Orphenadrine citrate (Norflex)

>  <Catalog Number> (567)
S2054

>  <Synonyms> (567)
N/A

>  <Target> (567)
AChR

>  <Form> (567)
Citrate

>  <URL> (567)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

>  <CAS Number> (567)
4682-36-4

>  <ALogP> (567)
-0.483

>  <HBA_Count> (567)
4

>  <HBD_Count> (567)
0

>  <Num_RotatableBonds> (567)
11

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/05111810312D

 37 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.7229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.0229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.7229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    7.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7579    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3580    4.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  3 19  1  0  0  0  0
 11 20  1  0  0  0  0
  7 21  2  0  0  0  0
  7  8  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 26  1  0  0  0  0
 13 27  1  6  0  0  0
 18 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 14 31  1  6  0  0  0
  9 32  1  6  0  0  0
 10 33  1  1  0  0  0
 10 34  1  6  0  0  0
 12 35  1  6  0  0  0
M  END
>  <Mol_ID> (568)
893

>  <Formula> (568)
C22H28N2O11

>  <MolWeight> (568)
496.46452

>  <Item Name> (568)
Oxytetracycline dihydrate

>  <Catalog Number> (568)
S2052

>  <Synonyms> (568)
N/A

>  <Target> (568)
Others

>  <Form> (568)
Dihydrate

>  <URL> (568)
http://www.selleckchem.com/products/oxytetracycline-dihydrate.html

>  <CAS Number> (568)
6153-64-6

>  <ALogP> (568)
-2.309

>  <HBA_Count> (568)
3

>  <HBD_Count> (568)
5

>  <Num_RotatableBonds> (568)
2

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/05111810312D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6619    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0313    2.8666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7313    4.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7945    5.1194    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1188    4.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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 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
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (569)
894

>  <Formula> (569)
C19H21ClN2O3S

>  <MolWeight> (569)
392.89964

>  <Item Name> (569)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (569)
S2046

>  <Synonyms> (569)
N/A

>  <Target> (569)
P450 (e.g. CYP17)

>  <Form> (569)
Hydrochloride

>  <URL> (569)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (569)
112529-15-4

>  <ALogP> (569)
4.289

>  <HBA_Count> (569)
4

>  <HBD_Count> (569)
1

>  <Num_RotatableBonds> (569)
7

$$$$
Pramiracetam.cdx
csChFnd80/05111810312D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802    3.5568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  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
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (570)
895

>  <Formula> (570)
C14H27N3O2

>  <MolWeight> (570)
269.38308

>  <Item Name> (570)
Pramiracetam

>  <Catalog Number> (570)
S2594

>  <Synonyms> (570)
N/A

>  <Target> (570)
Others

>  <Form> (570)
Free Base

>  <URL> (570)
http://www.selleckchem.com/products/pramiracetam.html

>  <CAS Number> (570)
68497-62-1

>  <ALogP> (570)
0.486

>  <HBA_Count> (570)
2

>  <HBD_Count> (570)
1

>  <Num_RotatableBonds> (570)
7

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/05111810312D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6280    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6280    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    7.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    4.4210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    8.6137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.0234    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0487    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2569    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5358    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4726    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7726    4.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4032    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (571)
896

>  <Formula> (571)
C16H13Cl3N2OS

>  <MolWeight> (571)
387.71122

>  <Item Name> (571)
Tioconazole

>  <Catalog Number> (571)
S1910

>  <Synonyms> (571)
N/A

>  <Target> (571)
Antifection

>  <Form> (571)
Free Base

>  <URL> (571)
http://www.selleckchem.com/products/tioconazole.html

>  <CAS Number> (571)
65899-73-2

>  <ALogP> (571)
4.437

>  <HBA_Count> (571)
2

>  <HBD_Count> (571)
0

>  <Num_RotatableBonds> (571)
6

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/05111810312D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    3.2424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4558    2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    3.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (572)
897

>  <Formula> (572)
C13H21ClN6O4

>  <MolWeight> (572)
360.79664

>  <Item Name> (572)
Valaciclovir HCl

>  <Catalog Number> (572)
S1876

>  <Synonyms> (572)
N/A

>  <Target> (572)
Antifection

>  <Form> (572)
Hydrochloride

>  <URL> (572)
http://www.selleckchem.com/products/valaciclovir-hcl.html

>  <CAS Number> (572)
124832-27-5

>  <ALogP> (572)
-0.296

>  <HBA_Count> (572)
6

>  <HBD_Count> (572)
3

>  <Num_RotatableBonds> (572)
8

$$$$
PENETREX (enoxacin).cdx
csChFnd80/05111810312D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (573)
901

>  <Formula> (573)
C15H17FN4O3

>  <MolWeight> (573)
320.3188832

>  <Item Name> (573)
Enoxacin (Penetrex)

>  <Catalog Number> (573)
S1756

>  <Synonyms> (573)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami

>  <Target> (573)
Topoisomerase

>  <Form> (573)
Free Base

>  <URL> (573)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

>  <CAS Number> (573)
74011-58-8

>  <ALogP> (573)
-1.483

>  <HBA_Count> (573)
3

>  <HBD_Count> (573)
1

>  <Num_RotatableBonds> (573)
3

$$$$
CAPITAL SOLEIL 15 (avobenzone ).cdx
csChFnd80/05111810312D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (574)
902

>  <Formula> (574)
C20H22O3

>  <MolWeight> (574)
310.38688

>  <Item Name> (574)
Avobenzone (Parsol 1789)

>  <Catalog Number> (574)
S1904

>  <Synonyms> (574)
Eusolex 9020, Escalol 517, Parsol 1789

>  <Target> (574)
Others

>  <Form> (574)
Free Base

>  <URL> (574)
http://www.selleckchem.com/products/Avobenzone(Parsol-1789).html

>  <CAS Number> (574)
70356-09-1

>  <ALogP> (574)
4.538

>  <HBA_Count> (574)
3

>  <HBD_Count> (574)
0

>  <Num_RotatableBonds> (574)
6

$$$$
AT13387.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (575)
903

>  <Formula> (575)
C24H31N3O3

>  <MolWeight> (575)
409.52124

>  <Item Name> (575)
Onalespib (AT13387)

>  <Catalog Number> (575)
S1163

>  <Synonyms> (575)
N/A

>  <Target> (575)
HSP

>  <Form> (575)
Free Base

>  <URL> (575)
http://www.selleckchem.com/products/at13387.html

>  <CAS Number> (575)
912999-49-6

>  <ALogP> (575)
3.322

>  <HBA_Count> (575)
1

>  <HBD_Count> (575)
2

>  <Num_RotatableBonds> (575)
4

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/05111810312D

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>  <Mol_ID> (576)
906

>  <Formula> (576)
C20H20N4O3

>  <MolWeight> (576)
364.3978

>  <Item Name> (576)
Ganetespib (STA-9090)

>  <Catalog Number> (576)
S1159

>  <Synonyms> (576)
N/A

>  <Target> (576)
HSP

>  <Form> (576)
Free Base

>  <URL> (576)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

>  <CAS Number> (576)
888216-25-9

>  <ALogP> (576)
3.866

>  <HBA_Count> (576)
2

>  <HBD_Count> (576)
3

>  <Num_RotatableBonds> (576)
3

$$$$
Lapatinib freebase.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (577)
908

>  <Formula> (577)
C29H26ClFN4O4S

>  <MolWeight> (577)
581.0575432

>  <Item Name> (577)
Lapatinib

>  <Catalog Number> (577)
S2111

>  <Synonyms> (577)
N/A

>  <Target> (577)
EGFR, HER2

>  <Form> (577)
Free Base

>  <URL> (577)
http://www.selleckchem.com/products/lapatinib.html

>  <CAS Number> (577)
231277-92-2

>  <ALogP> (577)
6.041

>  <HBA_Count> (577)
6

>  <HBD_Count> (577)
2

>  <Num_RotatableBonds> (577)
11

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (578)
913

>  <Formula> (578)
C25H30ClI2NO3

>  <MolWeight> (578)
681.77254

>  <Item Name> (578)
Amiodarone HCl

>  <Catalog Number> (578)
S1979

>  <Synonyms> (578)
N/A

>  <Target> (578)
Potassium Channel

>  <Form> (578)
Hydrochloride

>  <URL> (578)
http://www.selleckchem.com/products/amiodarone-hcl.html

>  <CAS Number> (578)
19774-82-4

>  <ALogP> (578)
7.62

>  <HBA_Count> (578)
3

>  <HBD_Count> (578)
0

>  <Num_RotatableBonds> (578)
11

$$$$
ARQ-197.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (579)
916

>  <Formula> (579)
C23H19N3O2

>  <MolWeight> (579)
369.41586

>  <Item Name> (579)
ARQ 197 (Tivantinib)

>  <Catalog Number> (579)
S2753

>  <Synonyms> (579)
N/A

>  <Target> (579)
c-Met

>  <Form> (579)
Free Base

>  <URL> (579)
http://www.selleckchem.com/products/arq-197.html

>  <CAS Number> (579)
905854-02-6

>  <ALogP> (579)
3.52

>  <HBA_Count> (579)
2

>  <HBD_Count> (579)
2

>  <Num_RotatableBonds> (579)
2

$$$$
CEP-18770.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (580)
919

>  <Formula> (580)
C21H28BN3O5

>  <MolWeight> (580)
413.27512

>  <Item Name> (580)
Delanzomib (CEP-18770)

>  <Catalog Number> (580)
S1157

>  <Synonyms> (580)
N/A

>  <Target> (580)
Proteasome

>  <Form> (580)
Free Base

>  <URL> (580)
http://www.selleckchem.com/products/cep-18770.html

>  <CAS Number> (580)
847499-27-8

>  <ALogP> (580)
2.646

>  <HBA_Count> (580)
3

>  <HBD_Count> (580)
3

>  <Num_RotatableBonds> (580)
9

$$$$
Canagliflozin.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (581)
925

>  <Formula> (581)
C24H25FO5S

>  <MolWeight> (581)
444.5157032

>  <Item Name> (581)
Canagliflozin

>  <Catalog Number> (581)
S2760

>  <Synonyms> (581)
N/A

>  <Target> (581)
SGLT

>  <Form> (581)
Free Base

>  <URL> (581)
http://www.selleckchem.com/products/canagliflozin.html

>  <CAS Number> (581)
842133-18-0

>  <ALogP> (581)
3.446

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1

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4

>  <Num_RotatableBonds> (581)
5

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/05111810312D

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    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 Cl  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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  3 11  1  0  0  0  0
 14 15  1  0  0  0  0
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 13 14  1  0  0  0  0
  2 20  2  0  0  0  0
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  4 22  1  0  0  0  0
 23 24  1  0  0  0  0
 13 23  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (582)
940

>  <Formula> (582)
C19H17ClN2O3

>  <MolWeight> (582)
356.80288

>  <Item Name> (582)
Laquinimod (ABR-215062)

>  <Catalog Number> (582)
S2787

>  <Synonyms> (582)
N/A

>  <Target> (582)
Immunology & Inflammation related

>  <Form> (582)
Free Base

>  <URL> (582)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

>  <CAS Number> (582)
248281-84-7

>  <ALogP> (582)
2.884

>  <HBA_Count> (582)
2

>  <HBD_Count> (582)
1

>  <Num_RotatableBonds> (582)
3

$$$$
CP-690550.cdx
csChFnd80/05111810312D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
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 17 12  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (583)
941

>  <Formula> (583)
C16H20N6O

>  <MolWeight> (583)
312.3696

>  <Item Name> (583)
Tofacitinib (CP-690550, Tasocitinib)

>  <Catalog Number> (583)
S2789

>  <Synonyms> (583)
Tasocitinib

>  <Target> (583)
JAK

>  <Form> (583)
Free Base

>  <URL> (583)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

>  <CAS Number> (583)
477600-75-2

>  <ALogP> (583)
1.512

>  <HBA_Count> (583)
3

>  <HBD_Count> (583)
1

>  <Num_RotatableBonds> (583)
3

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/05111810312D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.3416    1.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2231    3.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7495    4.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9969    3.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702    2.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8960    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6486    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1711    4.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3176    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  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
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
  5 13  1  0  0  0  0
 15 16  1  0  0  0  0
  7 15  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
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 27 28  1  0  0  0  0
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 18 19  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (584)
942

>  <Formula> (584)
C20H24N4O4

>  <MolWeight> (584)
384.42896

>  <Item Name> (584)
Istradefylline (KW-6002)

>  <Catalog Number> (584)
S2790

>  <Synonyms> (584)
N/A

>  <Target> (584)
Adenosine Receptor

>  <Form> (584)
Free Base

>  <URL> (584)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

>  <CAS Number> (584)
155270-99-8

>  <ALogP> (584)
2.957

>  <HBA_Count> (584)
5

>  <HBD_Count> (584)
0

>  <Num_RotatableBonds> (584)
6

$$$$
Torcetrapib.cdx
csChFnd80/05111810312D

 41 43  0  0  0  0  0  0  0  0999 V2000
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    6.0748    4.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (585)
943

>  <Formula> (585)
C26H25F9N2O4

>  <MolWeight> (585)
600.4733288

>  <Item Name> (585)
Torcetrapib (CP-529414)

>  <Catalog Number> (585)
S2792

>  <Synonyms> (585)
N/A

>  <Target> (585)
CETP

>  <Form> (585)
Free Base

>  <URL> (585)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

>  <CAS Number> (585)
262352-17-0

>  <ALogP> (585)
7.345

>  <HBA_Count> (585)
4

>  <HBD_Count> (585)
0

>  <Num_RotatableBonds> (585)
10

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/05111810312D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (586)
945

>  <Formula> (586)
C14H24N2O3

>  <MolWeight> (586)
268.35196

>  <Item Name> (586)
Ciclopirox ethanolamine

>  <Catalog Number> (586)
S3019

>  <Synonyms> (586)
N/A

>  <Target> (586)
ATPase

>  <Form> (586)
Ethanolamine

>  <URL> (586)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

>  <CAS Number> (586)
41621-49-2

>  <ALogP> (586)
1.302

>  <HBA_Count> (586)
1

>  <HBD_Count> (586)
2

>  <Num_RotatableBonds> (586)
2

$$$$
Rimonabant.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (587)
946

>  <Formula> (587)
C22H21Cl3N4O

>  <MolWeight> (587)
463.78734

>  <Item Name> (587)
Rimonabant (SR141716)

>  <Catalog Number> (587)
S3021

>  <Synonyms> (587)
N/A

>  <Target> (587)
Cannabinoid Receptor

>  <Form> (587)
Free Base

>  <URL> (587)
http://www.selleckchem.com/products/rimonabant-sr141716.html

>  <CAS Number> (587)
168273-06-1

>  <ALogP> (587)
6.613

>  <HBA_Count> (587)
2

>  <HBD_Count> (587)
1

>  <Num_RotatableBonds> (587)
4

$$$$
Cabazitaxel.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (588)
947

>  <Formula> (588)
C45H57NO14

>  <MolWeight> (588)
835.93238

>  <Item Name> (588)
Cabazitaxel (Jevtana)

>  <Catalog Number> (588)
S3022

>  <Synonyms> (588)
XRP-6258

>  <Target> (588)
Microtubule Associated

>  <Form> (588)
Free Base

>  <URL> (588)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

>  <CAS Number> (588)
183133-96-2

>  <ALogP> (588)
3.403

>  <HBA_Count> (588)
12

>  <HBD_Count> (588)
2

>  <Num_RotatableBonds> (588)
15

$$$$
Bufexamac.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (589)
948

>  <Formula> (589)
C12H17NO3

>  <MolWeight> (589)
223.26828

>  <Item Name> (589)
Bufexamac

>  <Catalog Number> (589)
S3023

>  <Synonyms> (589)
N/A

>  <Target> (589)
HDAC

>  <Form> (589)
Free Base

>  <URL> (589)
http://www.selleckchem.com/products/bufexamac.html

>  <CAS Number> (589)
2438-72-4

>  <ALogP> (589)
2.191

>  <HBA_Count> (589)
2

>  <HBD_Count> (589)
1

>  <Num_RotatableBonds> (589)
6

$$$$
Lamotrigine.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (590)
949

>  <Formula> (590)
C9H7Cl2N5

>  <MolWeight> (590)
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>  <Item Name> (590)
Lamotrigine

>  <Catalog Number> (590)
S3024

>  <Synonyms> (590)
N/A

>  <Target> (590)
Sodium Channel

>  <Form> (590)
Free Base

>  <URL> (590)
http://www.selleckchem.com/products/lamotrigine.html

>  <CAS Number> (590)
84057-84-1

>  <ALogP> (590)
2.426

>  <HBA_Count> (590)
3

>  <HBD_Count> (590)
2

>  <Num_RotatableBonds> (590)
1

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (591)
952

>  <Formula> (591)
C25H22N6O2

>  <MolWeight> (591)
438.48118

>  <Item Name> (591)
Sotrastaurin (AEB071)

>  <Catalog Number> (591)
S2791

>  <Synonyms> (591)
N/A

>  <Target> (591)
PKC

>  <Form> (591)
Free Base

>  <URL> (591)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

>  <CAS Number> (591)
425637-18-9

>  <ALogP> (591)
3.483

>  <HBA_Count> (591)
4

>  <HBD_Count> (591)
2

>  <Num_RotatableBonds> (591)
3

$$$$
Lonafarnib.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (592)
954

>  <Formula> (592)
C27H31Br2ClN4O2

>  <MolWeight> (592)
638.82164

>  <Item Name> (592)
Lonafarnib (SCH66336)

>  <Catalog Number> (592)
S2797

>  <Synonyms> (592)
N/A

>  <Target> (592)
Transferase

>  <Form> (592)
Free Base

>  <URL> (592)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

>  <CAS Number> (592)
193275-84-2

>  <ALogP> (592)
5.271

>  <HBA_Count> (592)
3

>  <HBD_Count> (592)
1

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3

$$$$
Bindarit.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (593)
957

>  <Formula> (593)
C19H20N2O3

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324.3737

>  <Item Name> (593)
Bindarit

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S3032

>  <Synonyms> (593)
N/A

>  <Target> (593)
Others

>  <Form> (593)
Free Base

>  <URL> (593)
http://www.selleckchem.com/products/bindarit.html

>  <CAS Number> (593)
130641-38-2

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3

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0

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6

$$$$
VN124-1£¨TOK-001£©.cdx
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M  END
>  <Mol_ID> (594)
958

>  <Formula> (594)
C26H32N2O

>  <MolWeight> (594)
388.54508

>  <Item Name> (594)
Galeterone (TOK-001)

>  <Catalog Number> (594)
S2803

>  <Synonyms> (594)
VN124-1

>  <Target> (594)
Androgen Receptor, P450

>  <Form> (594)
Free Base

>  <URL> (594)
http://www.selleckchem.com/products/galeterone-tok-001.html

>  <CAS Number> (594)
851983-85-2

>  <ALogP> (594)
4.897

>  <HBA_Count> (594)
1

>  <HBD_Count> (594)
1

>  <Num_RotatableBonds> (594)
1

$$$$
Aminoglutethimide .cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (595)
960

>  <Formula> (595)
C13H16N2O2

>  <MolWeight> (595)
232.27834

>  <Item Name> (595)
Aminoglutethimide (Cytadren)

>  <Catalog Number> (595)
S1672

>  <Synonyms> (595)
N/A

>  <Target> (595)
Aromatase

>  <Form> (595)
Free Base

>  <URL> (595)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

>  <CAS Number> (595)
125-84-8

>  <ALogP> (595)
1.285

>  <HBA_Count> (595)
2

>  <HBD_Count> (595)
2

>  <Num_RotatableBonds> (595)
2

$$$$
GSK2118436.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (596)
964

>  <Formula> (596)
C23H20F3N5O2S2

>  <MolWeight> (596)
519.5624096

>  <Item Name> (596)
Dabrafenib (GSK2118436)

>  <Catalog Number> (596)
S2807

>  <Synonyms> (596)
N/A

>  <Target> (596)
Raf

>  <Form> (596)
Free Base

>  <URL> (596)
http://www.selleckchem.com/products/dabrafenib-gsk2118436a.html

>  <CAS Number> (596)
1195765-45-7

>  <ALogP> (596)
5.377

>  <HBA_Count> (596)
5

>  <HBD_Count> (596)
2

>  <Num_RotatableBonds> (596)
6

$$$$
BYL-719.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (597)
967

>  <Formula> (597)
C19H22F3N5O2S

>  <MolWeight> (597)
441.4704896

>  <Item Name> (597)
Alpelisib (BYL719)

>  <Catalog Number> (597)
S2814

>  <Synonyms> (597)
N/A

>  <Target> (597)
PI3K

>  <Form> (597)
Free Base

>  <URL> (597)
http://www.selleckchem.com/products/byl719.html

>  <CAS Number> (597)
1217486-61-7

>  <ALogP> (597)
2.826

>  <HBA_Count> (597)
4

>  <HBD_Count> (597)
2

>  <Num_RotatableBonds> (597)
5

$$$$
vildagliptin.cdx
csChFnd80/05111810312D

 22 25  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (598)
968

>  <Formula> (598)
C17H25N3O2

>  <MolWeight> (598)
303.3993

>  <Item Name> (598)
Vildagliptin (LAF-237)

>  <Catalog Number> (598)
S3033

>  <Synonyms> (598)
Galvus

>  <Target> (598)
DPP-4

>  <Form> (598)
Free Base

>  <URL> (598)
http://www.selleckchem.com/products/vildagliptin-laf-237.html

>  <CAS Number> (598)
274901-16-5

>  <ALogP> (598)
0.179

>  <HBA_Count> (598)
1

>  <HBD_Count> (598)
1

>  <Num_RotatableBonds> (598)
3

$$$$
Pravastatin sodium.cdx
csChFnd80/05111810312D

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    3.6247    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  1  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  1  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.2024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3158    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.7364    6.3024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.6969    3.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.8073    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
  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  1  0  0  0
  5 12  1  1  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 31  1  6  0  0  0
 25 32  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (599)
971

>  <Formula> (599)
C23H35NaO7

>  <MolWeight> (599)
446.50957

>  <Item Name> (599)
Pravastatin sodium

>  <Catalog Number> (599)
S3036

>  <Synonyms> (599)
Selektine

>  <Target> (599)
HMG-CoA Reductase

>  <Form> (599)
Free Base

>  <URL> (599)
http://www.selleckchem.com/products/pravastatin-pravachol.html

>  <CAS Number> (599)
81131-70-6

>  <ALogP> (599)
0.682

>  <HBA_Count> (599)
2

>  <HBD_Count> (599)
3

>  <Num_RotatableBonds> (599)
11

$$$$
Daunomycin HCL.cdx
csChFnd80/05111810312D

 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
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 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> (600)
972

>  <Formula> (600)
C27H30ClNO10

>  <MolWeight> (600)
563.9808

>  <Item Name> (600)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (600)
S3035

>  <Synonyms> (600)
N/A

>  <Target> (600)
Telomerase

>  <Form> (600)
Hydrochloride

>  <URL> (600)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (600)
23541-50-6

>  <ALogP> (600)
1.01

>  <HBA_Count> (600)
6

>  <HBD_Count> (600)
4

>  <Num_RotatableBonds> (600)
4

$$$$
Sodium valproate.cdx
csChFnd80/05111810312D

 11  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (601)
977

>  <Formula> (601)
C8H15NaO2

>  <MolWeight> (601)
166.19327

>  <Item Name> (601)
Valproic acid sodium salt (Sodium valproate)

>  <Catalog Number> (601)
S1168

>  <Synonyms> (601)
N/A

>  <Target> (601)
GABA Receptor, HDAC

>  <Form> (601)
Sodium salt 

>  <URL> (601)
http://www.selleckchem.com/products/Sodium-valproate.html

>  <CAS Number> (601)
1069-66-5

>  <ALogP> (601)
1.275

>  <HBA_Count> (601)
0

>  <HBD_Count> (601)
0

>  <Num_RotatableBonds> (601)
5

$$$$
Thalidomide.cdx
csChFnd80/05111810312D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    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  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
  1 10  2  0  0  0  0
  3 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (602)
978

>  <Formula> (602)
C13H10N2O4

>  <MolWeight> (602)
258.2295

>  <Item Name> (602)
Thalidomide

>  <Catalog Number> (602)
S1193

>  <Synonyms> (602)
Thalomid

>  <Target> (602)
E3 Ligase ,TNF-alpha

>  <Form> (602)
Free Base

>  <URL> (602)
http://www.selleckchem.com/products/Thalidomide.html

>  <CAS Number> (602)
50-35-1

>  <ALogP> (602)
0.097

>  <HBA_Count> (602)
4

>  <HBD_Count> (602)
1

>  <Num_RotatableBonds> (602)
1

$$$$
Finasteride.cdx
csChFnd80/05111810312D

 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
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (603)
979

>  <Formula> (603)
C23H36N2O2

>  <MolWeight> (603)
372.54414

>  <Item Name> (603)
Finasteride

>  <Catalog Number> (603)
S1197

>  <Synonyms> (603)
N/A

>  <Target> (603)
5-alpha Reductase

>  <Form> (603)
Free Base

>  <URL> (603)
http://www.selleckchem.com/products/Finasteride.html

>  <CAS Number> (603)
98319-26-7

>  <ALogP> (603)
3.174

>  <HBA_Count> (603)
2

>  <HBD_Count> (603)
2

>  <Num_RotatableBonds> (603)
2

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/05111810312D

 31 30  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7701    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7386    3.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7386    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 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
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 25 31  2  0  0  0  0
M  END
>  <Mol_ID> (604)
980

>  <Formula> (604)
C22H35NO8

>  <MolWeight> (604)
441.5152

>  <Item Name> (604)
Bisoprolol fumarate

>  <Catalog Number> (604)
S1206

>  <Synonyms> (604)
Zebeta

>  <Target> (604)
Adrenergic Receptor

>  <Form> (604)
fumarate

>  <URL> (604)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

>  <CAS Number> (604)
104344-23-2

>  <ALogP> (604)
-0.635

>  <HBA_Count> (604)
5

>  <HBD_Count> (604)
2

>  <Num_RotatableBonds> (604)
14

$$$$
Dacarbazine.cdx
csChFnd80/05111810312D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (605)
981

>  <Formula> (605)
C6H10N6O

>  <MolWeight> (605)
182.1832

>  <Item Name> (605)
Dacarbazine (DTIC-Dome)

>  <Catalog Number> (605)
S1221

>  <Synonyms> (605)
DTIC

>  <Target> (605)
DNA/RNA Synthesis

>  <Form> (605)
Free Base

>  <URL> (605)
http://www.selleckchem.com/products/Dacarbazine.html

>  <CAS Number> (605)
4342-03-4

>  <ALogP> (605)
-0.344

>  <HBA_Count> (605)
4

>  <HBD_Count> (605)
2

>  <Num_RotatableBonds> (605)
3

$$$$
Entecavir hydrate.cdx
csChFnd80/05111810312D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  6  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (606)
982

>  <Formula> (606)
C12H17N5O4

>  <MolWeight> (606)
295.29448

>  <Item Name> (606)
Entecavir hydrate

>  <Catalog Number> (606)
S1252

>  <Synonyms> (606)
Baraclude

>  <Target> (606)
Reverse Transcriptase

>  <Form> (606)
Hydrate

>  <URL> (606)
http://www.selleckchem.com/products/Entecavir.html

>  <CAS Number> (606)
209216-23-9

>  <ALogP> (606)
-1.611

>  <HBA_Count> (606)
3

>  <HBD_Count> (606)
4

>  <Num_RotatableBonds> (606)
2

$$$$
Rufinamide.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 10  1  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
M  END
>  <Mol_ID> (607)
983

>  <Formula> (607)
C10H8F2N4O

>  <MolWeight> (607)
238.1935264

>  <Item Name> (607)
Rufinamide (Banzel)

>  <Catalog Number> (607)
S1256

>  <Synonyms> (607)
Banzel

>  <Target> (607)
Sodium Channel

>  <Form> (607)
Free Base

>  <URL> (607)
http://www.selleckchem.com/products/Rufinamide.html

>  <CAS Number> (607)
106308-44-5

>  <ALogP> (607)
1.437

>  <HBA_Count> (607)
3

>  <HBD_Count> (607)
1

>  <Num_RotatableBonds> (607)
3

$$$$
Acarbose.cdx
csChFnd80/05111810312D

 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
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    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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> (608)
984

>  <Formula> (608)
C25H43NO18

>  <MolWeight> (608)
645.60482

>  <Item Name> (608)
Acarbose

>  <Catalog Number> (608)
S1271

>  <Synonyms> (608)
Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (608)
Others

>  <Form> (608)
Free Base

>  <URL> (608)
http://www.selleckchem.com/products/Acarbose.html

>  <CAS Number> (608)
56180-94-0

>  <ALogP> (608)
-6.839

>  <HBA_Count> (608)
5

>  <HBD_Count> (608)
13

>  <Num_RotatableBonds> (608)
9

$$$$

csChFnd80/05111810312D

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.4530   10.3749    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.0931    2.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    7.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    6.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    7.8811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245    8.3328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2669    9.8265    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.9603    7.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5241    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.8811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2770   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2569   10.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9326    5.6809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008    9.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7366    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8341    5.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0522    4.5566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7060    0.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341    2.2115    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  0  0  0  0
  3  7  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  1  0  0  0
  4 11  1  1  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  1  0  0  0
  6 15  1  6  0  0  0
 10 16  1  6  0  0  0
 16 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
 18 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 21  1  0  0  0  0
 20 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 20  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (609)
985

>  <Formula> (609)
C19H24BrNO5S2

>  <MolWeight> (609)
490.43156

>  <Item Name> (609)
Tiotropium Bromide hydrate

>  <Catalog Number> (609)
S2547

>  <Synonyms> (609)
N/A

>  <Target> (609)
AChR

>  <Form> (609)
quaternary-N bromide salt&hydrate

>  <URL> (609)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

>  <CAS Number> (609)
139404-48-1

>  <ALogP> (609)
-1.727

>  <HBA_Count> (609)
3

>  <HBD_Count> (609)
0

>  <Num_RotatableBonds> (609)
5

$$$$
Tioxolone.cdx
csChFnd80/05111810312D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (610)
986

>  <Formula> (610)
C7H4O3S

>  <MolWeight> (610)
168.16986

>  <Item Name> (610)
Tioxolone

>  <Catalog Number> (610)
S2603

>  <Synonyms> (610)
N/A

>  <Target> (610)
Carbonic Anhydrase

>  <Form> (610)
Free Base

>  <URL> (610)
http://www.selleckchem.com/products/tioxolone.html

>  <CAS Number> (610)
4991-65-5

>  <ALogP> (610)
2.303

>  <HBA_Count> (610)
2

>  <HBD_Count> (610)
1

>  <Num_RotatableBonds> (610)
0

$$$$
Sodium salicylate.cdx
csChFnd80/05111810312D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (611)
988

>  <Formula> (611)
C7H6NaO3

>  <MolWeight> (611)
161.11051

>  <Item Name> (611)
Sodium salicylate

>  <Catalog Number> (611)
S3137

>  <Synonyms> (611)
N/A

>  <Target> (611)
NF-¦ÊB

>  <Form> (611)
sodium salt

>  <URL> (611)
http://www.selleckchem.com/products/sodium-salicylate.html

>  <CAS Number> (611)
54-21-7

>  <ALogP> (611)
1.217

>  <HBA_Count> (611)
1

>  <HBD_Count> (611)
1

>  <Num_RotatableBonds> (611)
1

$$$$
Sulfamerazine.cdx
csChFnd80/05111810312D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (612)
989

>  <Formula> (612)
C11H12N4O2S

>  <MolWeight> (612)
264.30358

>  <Item Name> (612)
Sulfamerazine

>  <Catalog Number> (612)
S3132

>  <Synonyms> (612)
N/A

>  <Target> (612)
Antifection

>  <Form> (612)
Free Base

>  <URL> (612)
http://www.selleckchem.com/products/sulfamerazine.html

>  <CAS Number> (612)
127-79-7

>  <ALogP> (612)
0.595

>  <HBA_Count> (612)
4

>  <HBD_Count> (612)
2

>  <Num_RotatableBonds> (612)
3

$$$$
Sulfamethazine.cdx
csChFnd80/05111810312D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    3.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 10  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
>  <Mol_ID> (613)
990

>  <Formula> (613)
C12H14N4O2S

>  <MolWeight> (613)
278.33016

>  <Item Name> (613)
Sulfamethazine

>  <Catalog Number> (613)
S3133

>  <Synonyms> (613)
N/A

>  <Target> (613)
Antifection

>  <Form> (613)
Free Base

>  <URL> (613)
http://www.selleckchem.com/products/sulfamethazine.html

>  <CAS Number> (613)
57-68-1

>  <ALogP> (613)
0.878

>  <HBA_Count> (613)
4

>  <HBD_Count> (613)
2

>  <Num_RotatableBonds> (613)
3

$$$$
Trimethoprim.cdx
csChFnd80/05111810312D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
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  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (614)
992

>  <Formula> (614)
C14H18N4O3

>  <MolWeight> (614)
290.31772

>  <Item Name> (614)
Trimethoprim

>  <Catalog Number> (614)
S3129

>  <Synonyms> (614)
N/A

>  <Target> (614)
Antifection

>  <Form> (614)
Free Base

>  <URL> (614)
http://www.selleckchem.com/products/trimethoprim.html

>  <CAS Number> (614)
738-70-5

>  <ALogP> (614)
1.543

>  <HBA_Count> (614)
5

>  <HBD_Count> (614)
2

>  <Num_RotatableBonds> (614)
5

$$$$
Entacapone.cdx
csChFnd80/05111810312D

 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
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    8.4000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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    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
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  5  6  1  0  0  0  0
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  5  8  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
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 14 16  1  0  0  0  0
 13 19  1  0  0  0  0
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  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> (615)
993

>  <Formula> (615)
C14H15N3O5

>  <MolWeight> (615)
305.286

>  <Item Name> (615)
Entacapone

>  <Catalog Number> (615)
S3147

>  <Synonyms> (615)
N/A

>  <Target> (615)
Histone Methyltransferase

>  <Form> (615)
Free Base

>  <URL> (615)
http://www.selleckchem.com/products/entacapone.html

>  <CAS Number> (615)
130929-57-6

>  <ALogP> (615)
1.658

>  <HBA_Count> (615)
1

>  <HBD_Count> (615)
2

>  <Num_RotatableBonds> (615)
5

$$$$
Estradiol Valerate.cdx
csChFnd80/05111810312D

 29 32  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
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    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    1.4000    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
  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
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
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 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (616)
994

>  <Formula> (616)
C23H32O3

>  <MolWeight> (616)
356.49838

>  <Item Name> (616)
Estradiol valerate

>  <Catalog Number> (616)
S3149

>  <Synonyms> (616)
N/A

>  <Target> (616)
Estrogen/progestogen Receptor

>  <Form> (616)
Free Base

>  <URL> (616)
http://www.selleckchem.com/products/estradiol-valerate.html

>  <CAS Number> (616)
979-32-8

>  <ALogP> (616)
5.796

>  <HBA_Count> (616)
2

>  <HBD_Count> (616)
1

>  <Num_RotatableBonds> (616)
5

$$$$
Articaine hydrochloride.cdx
csChFnd80/05111810312D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.5536    3.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    5.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8447    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3806    6.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1869    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.0000    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
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  1  5  1  0  0  0  0
  6  7  2  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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  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (617)
995

>  <Formula> (617)
C13H21ClN2O3S

>  <MolWeight> (617)
320.83544

>  <Item Name> (617)
Articaine HCl

>  <Catalog Number> (617)
S3150

>  <Synonyms> (617)
N/A

>  <Target> (617)
Others

>  <Form> (617)
Hydrochloride

>  <URL> (617)
http://www.selleckchem.com/products/articaine-hydrochloride.html

>  <CAS Number> (617)
23964-57-0

>  <ALogP> (617)
2.454

>  <HBA_Count> (617)
3

>  <HBD_Count> (617)
2

>  <Num_RotatableBonds> (617)
7

$$$$
Gliquidone.cdx
csChFnd80/05111810312D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.4000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 24  2  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 20 27  1  0  0  0  0
 12 14  1  0  0  0  0
  4 11  1  0  0  0  0
 29 30  2  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
 32 37  1  0  0  0  0
 31 32  1  0  0  0  0
 29 31  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <Mol_ID> (618)
996

>  <Formula> (618)
C27H33N3O6S

>  <MolWeight> (618)
527.63242

>  <Item Name> (618)
Gliquidone

>  <Catalog Number> (618)
S3151

>  <Synonyms> (618)
Glurenorm

>  <Target> (618)
Potassium Channel

>  <Form> (618)
Free Base

>  <URL> (618)
http://www.selleckchem.com/products/gliquidone.html

>  <CAS Number> (618)
33342-05-1

>  <ALogP> (618)
4.214

>  <HBA_Count> (618)
6

>  <HBD_Count> (618)
2

>  <Num_RotatableBonds> (618)
7

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/05111810312D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.8000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (619)
997

>  <Formula> (619)
C23H28ClN

>  <MolWeight> (619)
353.92812

>  <Item Name> (619)
Butenafine HCl

>  <Catalog Number> (619)
S3154

>  <Synonyms> (619)
N/A

>  <Target> (619)
Antifection

>  <Form> (619)
HCl

>  <URL> (619)
http://www.selleckchem.com/products/butenafine-hydrochloride.html

>  <CAS Number> (619)
101827-46-7

>  <ALogP> (619)
6.177

>  <HBA_Count> (619)
0

>  <HBD_Count> (619)
0

>  <Num_RotatableBonds> (619)
5

$$$$
Mepivacaine hydrochloride.cdx
csChFnd80/05111810312D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.3510    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  6  1  0  0  0  0
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  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (620)
998

>  <Formula> (620)
C15H23ClN2O

>  <MolWeight> (620)
282.80892

>  <Item Name> (620)
Mepivacaine HCl

>  <Catalog Number> (620)
S3155

>  <Synonyms> (620)
N/A

>  <Target> (620)
Sodium Channel

>  <Form> (620)
HCl

>  <URL> (620)
http://www.selleckchem.com/products/mepivacaine-hydrochloride.html

>  <CAS Number> (620)
1722-62-9

>  <ALogP> (620)
3.363

>  <HBA_Count> (620)
1

>  <HBD_Count> (620)
1

>  <Num_RotatableBonds> (620)
2

$$$$
Tylosin tartrate.cdx
csChFnd80/05111810312D

 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> (621)
999

>  <Formula> (621)
C50H83NO23

>  <MolWeight> (621)
1066.18692

>  <Item Name> (621)
Tylosin tartrate

>  <Catalog Number> (621)
S3162

>  <Synonyms> (621)
N/A

>  <Target> (621)
Antifection

>  <Form> (621)
Tartrate

>  <URL> (621)
http://www.selleckchem.com/products/tylosin-tartrate.html

>  <CAS Number> (621)
74610-55-2

>  <ALogP> (621)
-2.989

>  <HBA_Count> (621)
14

>  <HBD_Count> (621)
6

>  <Num_RotatableBonds> (621)
16

$$$$
Benztropine mesylate.cdx
csChFnd80/05111810312D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.1714    5.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714    4.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.6844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6309    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6309    6.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    6.8302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6283    5.4779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    5.2573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3310    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   10.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    8.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    7.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    5.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5262    6.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    7.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1246    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  6  0  0  0
  3  8  1  6  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 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 13  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (622)
1000

>  <Formula> (622)
C22H29NO4S

>  <MolWeight> (622)
403.53496

>  <Item Name> (622)
Benztropine mesylate

>  <Catalog Number> (622)
S3163

>  <Synonyms> (622)
N/A

>  <Target> (622)
Histamine Receptor

>  <Form> (622)
Mesylate

>  <URL> (622)
http://www.selleckchem.com/products/benztropine-mesylate.html

>  <CAS Number> (622)
132-17-2

>  <ALogP> (622)
3.461

>  <HBA_Count> (622)
1

>  <HBD_Count> (622)
0

>  <Num_RotatableBonds> (622)
4

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/05111810312D

 12 10  0  0  0  0  0  0  0  0999 V2000
   22.3586    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3586    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7835    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5710    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9337    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8178    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (623)
1001

>  <Formula> (623)
C8H14Cl2N2

>  <MolWeight> (623)
209.11616

>  <Item Name> (623)
Betahistine 2HCl

>  <Catalog Number> (623)
S3176

>  <Synonyms> (623)
N/A

>  <Target> (623)
Histamine Receptor

>  <Form> (623)
2HCl

>  <URL> (623)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

>  <CAS Number> (623)
5579-84-0

>  <ALogP> (623)
1.444

>  <HBA_Count> (623)
1

>  <HBD_Count> (623)
1

>  <Num_RotatableBonds> (623)
3

$$$$
Brinzolamide.cdx
csChFnd80/05111810312D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.3834    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5958    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    5.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0047    3.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4456    4.9000    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  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  8 10  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  2 16  1  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (624)
1002

>  <Formula> (624)
C12H21N3O5S3

>  <MolWeight> (624)
383.50724

>  <Item Name> (624)
Brinzolamide

>  <Catalog Number> (624)
S3178

>  <Synonyms> (624)
Azopt

>  <Target> (624)
Carbonic Anhydrase

>  <Form> (624)
Free Base

>  <URL> (624)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (624)
138890-62-7

>  <ALogP> (624)
-0.772

>  <HBA_Count> (624)
5

>  <HBD_Count> (624)
2

>  <Num_RotatableBonds> (624)
7

$$$$
Carbenicillin disodium.cdx
csChFnd80/05111810312D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7413    3.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.3761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2255    4.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    5.3379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    4.2975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6537    3.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9537    2.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    1.0870    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3161    1.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    6.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060    3.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    3.3322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7106    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4353    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3382    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905    2.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9759    0.9899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4312    5.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    3.7576    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.1452    3.7576    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  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
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 24  1  0  0  0  0
 14 15  1  0  0  0  0
  6 14  1  6  0  0  0
  5 27  1  1  0  0  0
M  END
>  <Mol_ID> (625)
1003

>  <Formula> (625)
C17H16N2Na2O6S

>  <MolWeight> (625)
422.36328

>  <Item Name> (625)
Carbenicillin disodium

>  <Catalog Number> (625)
S3179

>  <Synonyms> (625)
N/A

>  <Target> (625)
Antifection

>  <Form> (625)
Disodium

>  <URL> (625)
http://www.selleckchem.com/products/carbenicillin-disodium.html

>  <CAS Number> (625)
4800-94-6

>  <ALogP> (625)
-2.218

>  <HBA_Count> (625)
2

>  <HBD_Count> (625)
1

>  <Num_RotatableBonds> (625)
5

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/05111810312D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0549    1.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    4.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    1.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    4.4129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1485    3.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7485    5.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    4.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0858    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8734    7.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    6.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    5.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    7.0471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    5.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    8.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0101    0.0000    0.0000 Br  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  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 12 15  1  0  0  0  0
 11 12  1  0  0  0  0
  6 10  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
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 21  1  1  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (626)
1004

>  <Formula> (626)
C22H27BrN2O2S

>  <MolWeight> (626)
463.43098

>  <Item Name> (626)
Eletriptan HBr

>  <Catalog Number> (626)
S3180

>  <Synonyms> (626)
N/A

>  <Target> (626)
5-HT Receptor

>  <Form> (626)
HBr

>  <URL> (626)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

>  <CAS Number> (626)
177834-92-3

>  <ALogP> (626)
4.929

>  <HBA_Count> (626)
2

>  <HBD_Count> (626)
1

>  <Num_RotatableBonds> (626)
6

$$$$
Flumequine.cdx
csChFnd80/05111810312D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (627)
1005

>  <Formula> (627)
C14H12FNO3

>  <MolWeight> (627)
261.2483832

>  <Item Name> (627)
Flumequine

>  <Catalog Number> (627)
S3181

>  <Synonyms> (627)
N/A

>  <Target> (627)
Topoisomerase

>  <Form> (627)
Free Base

>  <URL> (627)
http://www.selleckchem.com/products/flumequine.html

>  <CAS Number> (627)
42835-25-6

>  <ALogP> (627)
2.27

>  <HBA_Count> (627)
2

>  <HBD_Count> (627)
0

>  <Num_RotatableBonds> (627)
1

$$$$
Azlocillin sodium salt.cdx
csChFnd80/05111810312D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.8899    6.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632    4.8789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6562    4.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    5.4651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    6.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9000    7.9916    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2523    7.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1374    4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3498    4.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000   10.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000   12.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000   11.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   15.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710   16.2695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3923   14.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   14.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   15.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4647    8.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    3.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6651    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
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  2  8  1  0  0  0  0
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 27 28  1  0  0  0  0
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 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7 30  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
>  <Mol_ID> (628)
1006

>  <Formula> (628)
C20H23N5NaO6S

>  <MolWeight> (628)
484.48129

>  <Item Name> (628)
Azlocillin sodium salt

>  <Catalog Number> (628)
S3195

>  <Synonyms> (628)
N/A

>  <Target> (628)
Antifection

>  <Form> (628)
Sodium Salt

>  <URL> (628)
http://www.selleckchem.com/products/azlocillin-sodium-salt.html

>  <CAS Number> (628)
37091-65-9

>  <ALogP> (628)
0.004

>  <HBA_Count> (628)
5

>  <HBD_Count> (628)
3

>  <Num_RotatableBonds> (628)
5

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/05111810312D

 30 31  0  0  0  0  0  0  0  0999 V2000
   16.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4629    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0629    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0505    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4753    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5629    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4629    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8574    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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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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 13 14  1  0  0  0  0
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 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (629)
1007

>  <Formula> (629)
C21H26Cl2F3N3S

>  <MolWeight> (629)
480.4174496

>  <Item Name> (629)
Trifluoperazine 2HCl

>  <Catalog Number> (629)
S3201

>  <Synonyms> (629)
N/A

>  <Target> (629)
Dopamine Receptor

>  <Form> (629)
2HCl

>  <URL> (629)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

>  <CAS Number> (629)
440-17-5

>  <ALogP> (629)
5.739

>  <HBA_Count> (629)
0

>  <HBD_Count> (629)
0

>  <Num_RotatableBonds> (629)
5

$$$$
Meptazinol hydrochloride.cdx
csChFnd80/05111810312D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.9900    3.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171    3.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756    1.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5295    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    3.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    2.9245    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0457    4.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    5.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0180    5.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    2.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    1.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8656    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3358    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
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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  3  9  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (630)
1008

>  <Formula> (630)
C15H24ClNO

>  <MolWeight> (630)
269.81016

>  <Item Name> (630)
Meptazinol HCl

>  <Catalog Number> (630)
S3204

>  <Synonyms> (630)
N/A

>  <Target> (630)
Opioid Receptor

>  <Form> (630)
HCl

>  <URL> (630)
http://www.selleckchem.com/products/meptazinol-hydrochloride.html

>  <CAS Number> (630)
59263-76-2

>  <ALogP> (630)
3.914

>  <HBA_Count> (630)
0

>  <HBD_Count> (630)
1

>  <Num_RotatableBonds> (630)
2

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/05111810312D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5380    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 13  2  0  0  0  0
M  END
>  <Mol_ID> (631)
1009

>  <Formula> (631)
C9H12ClNO3

>  <MolWeight> (631)
217.64948

>  <Item Name> (631)
Adrenalone HCl

>  <Catalog Number> (631)
S3185

>  <Synonyms> (631)
N/A

>  <Target> (631)
Adrenergic Receptor

>  <Form> (631)
HCl

>  <URL> (631)
http://www.selleckchem.com/products/adrenalone-hcl.html

>  <CAS Number> (631)
62-13-5

>  <ALogP> (631)
0.938

>  <HBA_Count> (631)
1

>  <HBD_Count> (631)
3

>  <Num_RotatableBonds> (631)
3

$$$$
Azacyclonol.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (632)
1010

>  <Formula> (632)
C18H21NO

>  <MolWeight> (632)
267.36544

>  <Item Name> (632)
Azacyclonol

>  <Catalog Number> (632)
S3196

>  <Synonyms> (632)
N/A

>  <Target> (632)
5-HT Receptor

>  <Form> (632)
Free Base

>  <URL> (632)
http://www.selleckchem.com/products/azacyclonol.html

>  <CAS Number> (632)
115-46-8

>  <ALogP> (632)
2.846

>  <HBA_Count> (632)
0

>  <HBD_Count> (632)
1

>  <Num_RotatableBonds> (632)
3

$$$$
Reboxetine mesylate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (633)
1011

>  <Formula> (633)
C20H27NO6S

>  <MolWeight> (633)
409.49648

>  <Item Name> (633)
Reboxetine mesylate

>  <Catalog Number> (633)
S3199

>  <Synonyms> (633)
N/A

>  <Target> (633)
Others

>  <Form> (633)
Mesylate

>  <URL> (633)
http://www.selleckchem.com/products/reboxetine-mesylate.html

>  <CAS Number> (633)
98769-84-7

>  <ALogP> (633)
2.663

>  <HBA_Count> (633)
3

>  <HBD_Count> (633)
1

>  <Num_RotatableBonds> (633)
6

$$$$
Triflusal.cdx
csChFnd80/05111810312D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (634)
1012

>  <Formula> (634)
C10H7F3O4

>  <MolWeight> (634)
248.1553896

>  <Item Name> (634)
Triflusal

>  <Catalog Number> (634)
S3200

>  <Synonyms> (634)
N/A

>  <Target> (634)
COX

>  <Form> (634)
Free Base

>  <URL> (634)
http://www.selleckchem.com/products/triflusal.html

>  <CAS Number> (634)
322-79-2

>  <ALogP> (634)
2.169

>  <HBA_Count> (634)
3

>  <HBD_Count> (634)
0

>  <Num_RotatableBonds> (634)
4

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/05111810312D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (635)
1014

>  <Formula> (635)
C22H19ClN6O2S

>  <MolWeight> (635)
466.94326

>  <Item Name> (635)
Varlitinib

>  <Catalog Number> (635)
S2755

>  <Synonyms> (635)
N/A

>  <Target> (635)
EGFR

>  <Form> (635)
Free Base

>  <URL> (635)
http://www.selleckchem.com/products/arry334543.html

>  <CAS Number> (635)
845272-21-1

>  <ALogP> (635)
4.577

>  <HBA_Count> (635)
6

>  <HBD_Count> (635)
2

>  <Num_RotatableBonds> (635)
7

$$$$
Xylazine HCl.cdx
csChFnd80/05111810312D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (636)
1015

>  <Formula> (636)
C12H17ClN2S

>  <MolWeight> (636)
256.79478

>  <Item Name> (636)
Xylazine HCl

>  <Catalog Number> (636)
S2516

>  <Synonyms> (636)
N/A

>  <Target> (636)
Adrenergic Receptor

>  <Form> (636)
Hydrochloride

>  <URL> (636)
http://www.selleckchem.com/products/Xylazine(Rompun).html

>  <CAS Number> (636)
23076-35-9

>  <ALogP> (636)
3.647

>  <HBA_Count> (636)
1

>  <HBD_Count> (636)
1

>  <Num_RotatableBonds> (636)
2

$$$$
Fexofenadine HCl.cdx
csChFnd80/05111810312D

 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (637)
1017

>  <Formula> (637)
C32H40ClNO4

>  <MolWeight> (637)
538.1173

>  <Item Name> (637)
Fexofenadine HCl

>  <Catalog Number> (637)
S3208

>  <Synonyms> (637)
N/A

>  <Target> (637)
Histamine Receptor

>  <Form> (637)
HCl

>  <URL> (637)
http://www.selleckchem.com/products/fexofenadine-hcl.html

>  <CAS Number> (637)
153439-40-8

>  <ALogP> (637)
2.989

>  <HBA_Count> (637)
1

>  <HBD_Count> (637)
1

>  <Num_RotatableBonds> (637)
10

$$$$
Amidopyrine.cdx
csChFnd80/05111810312D

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    7.5407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (638)
1018

>  <Formula> (638)
C13H17N3O

>  <MolWeight> (638)
231.29358

>  <Item Name> (638)
Amidopyrine

>  <Catalog Number> (638)
S3209

>  <Synonyms> (638)
N/A

>  <Target> (638)
Others

>  <Form> (638)
Free Base

>  <URL> (638)
http://www.selleckchem.com/products/amidopyrine.html

>  <CAS Number> (638)
58-15-1

>  <ALogP> (638)
0.989

>  <HBA_Count> (638)
1

>  <HBD_Count> (638)
0

>  <Num_RotatableBonds> (638)
2

$$$$
Moclobemide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (639)
1019

>  <Formula> (639)
C13H17ClN2O2

>  <MolWeight> (639)
268.73928

>  <Item Name> (639)
Moclobemide (Ro 111163)

>  <Catalog Number> (639)
S3212

>  <Synonyms> (639)
N/A

>  <Target> (639)
MAO

>  <Form> (639)
Free Base

>  <URL> (639)
http://www.selleckchem.com/products/moclobemide.html

>  <CAS Number> (639)
71320-77-9

>  <ALogP> (639)
1.528

>  <HBA_Count> (639)
2

>  <HBD_Count> (639)
1

>  <Num_RotatableBonds> (639)
4

$$$$
Ascorbic acid.cdx
csChFnd80/05111810312D

 12 12  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (640)
1021

>  <Formula> (640)
C6H8O6

>  <MolWeight> (640)
176.12412

>  <Item Name> (640)
Vitamin C (Ascorbic acid)

>  <Catalog Number> (640)
S3114

>  <Synonyms> (640)
N/A

>  <Target> (640)
Vitamin

>  <Form> (640)
Free Base

>  <URL> (640)
http://www.selleckchem.com/products/vitamin-c-ascorbic-acid.html

>  <CAS Number> (640)
50-81-7

>  <ALogP> (640)
-1.709

>  <HBA_Count> (640)
2

>  <HBD_Count> (640)
4

>  <Num_RotatableBonds> (640)
2

$$$$
Sulfathiazole.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (641)
1022

>  <Formula> (641)
C9H9N3O2S2

>  <MolWeight> (641)
255.31666

>  <Item Name> (641)
Sulfathiazole

>  <Catalog Number> (641)
S3116

>  <Synonyms> (641)
N/A

>  <Target> (641)
Antifection

>  <Form> (641)
Free Base

>  <URL> (641)
http://www.selleckchem.com/products/sulfathiazole.html

>  <CAS Number> (641)
72-14-0

>  <ALogP> (641)
0.568

>  <HBA_Count> (641)
3

>  <HBD_Count> (641)
2

>  <Num_RotatableBonds> (641)
3

$$$$
carfilzomib(PR-171).cdx
csChFnd80/05111810312D

 52 55  0  0  0  0  0  0  0  0999 V2000
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   21.9483    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (642)
1023

>  <Formula> (642)
C40H57N5O7

>  <MolWeight> (642)
719.90988

>  <Item Name> (642)
Carfilzomib (PR-171)

>  <Catalog Number> (642)
S2853

>  <Synonyms> (642)
N/A

>  <Target> (642)
Proteasome

>  <Form> (642)
Free Base

>  <URL> (642)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

>  <CAS Number> (642)
868540-17-4

>  <ALogP> (642)
3.799

>  <HBA_Count> (642)
7

>  <HBD_Count> (642)
4

>  <Num_RotatableBonds> (642)
20

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
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  5 11  1  0  0  0  0
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M  END
>  <Mol_ID> (643)
1024

>  <Formula> (643)
C17H14O4S

>  <MolWeight> (643)
314.35566

>  <Item Name> (643)
Rofecoxib (Vioxx)

>  <Catalog Number> (643)
S3043

>  <Synonyms> (643)
N/A

>  <Target> (643)
COX

>  <Form> (643)
Free Base

>  <URL> (643)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

>  <CAS Number> (643)
N/A

>  <ALogP> (643)
2.871

>  <HBA_Count> (643)
4

>  <HBD_Count> (643)
0

>  <Num_RotatableBonds> (643)
3

$$$$
Azilsartan.cdx
csChFnd80/05111810312D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (644)
1025

>  <Formula> (644)
C25H20N4O5

>  <MolWeight> (644)
456.4501

>  <Item Name> (644)
Azilsartan (TAK-536)

>  <Catalog Number> (644)
S3046

>  <Synonyms> (644)
N/A

>  <Target> (644)
RAAS

>  <Form> (644)
Free Base

>  <URL> (644)
http://www.selleckchem.com/products/azilsartan-tak-536.html

>  <CAS Number> (644)
147403-03-0

>  <ALogP> (644)
4.662

>  <HBA_Count> (644)
6

>  <HBD_Count> (644)
1

>  <Num_RotatableBonds> (644)
7

$$$$
Cinepazide maleate.cdx
csChFnd80/05111810312D

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 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> (645)
1026

>  <Formula> (645)
C26H35N3O9

>  <MolWeight> (645)
533.5708

>  <Item Name> (645)
Cinepazide maleate

>  <Catalog Number> (645)
S3045

>  <Synonyms> (645)
N/A

>  <Target> (645)
Calcium Channel

>  <Form> (645)
Maleate

>  <URL> (645)
http://www.selleckchem.com/products/cinepazide-maleate.html

>  <CAS Number> (645)
26328-04-1

>  <ALogP> (645)
-1.65

>  <HBA_Count> (645)
7

>  <HBD_Count> (645)
0

>  <Num_RotatableBonds> (645)
9

$$$$
Otilonium Bromide.cdx
csChFnd80/05111810312D

 36 36  0  0  0  0  0  0  0  0999 V2000
   20.6114    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.3990    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9238    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4715    0.8501    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  2  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 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 21  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
 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
 22 23  1  0  0  0  0
 16 22  1  0  0  0  0
 13 14  1  0  0  0  0
  9 13  1  0  0  0  0
  4  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
 32 33  1  0  0  0  0
  3 32  1  0  0  0  0
 34 35  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
>  <Mol_ID> (646)
1033

>  <Formula> (646)
C29H43BrN2O4

>  <MolWeight> (646)
563.56672

>  <Item Name> (646)
Otilonium Bromide

>  <Catalog Number> (646)
S3047

>  <Synonyms> (646)
N/A

>  <Target> (646)
AChR

>  <Form> (646)
quaternary-N bromide salt

>  <URL> (646)
http://www.selleckchem.com/products/otilonium-bromide.html

>  <CAS Number> (646)
26095-59-0

>  <ALogP> (646)
2.67

>  <HBA_Count> (646)
4

>  <HBD_Count> (646)
1

>  <Num_RotatableBonds> (646)
17

$$$$
Bosentan hydrate.cdx
csChFnd80/05111810312D

 40 42  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 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
 11 17  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
 23 24  1  0  0  0  0
 30 31  1  0  0  0  0
 25 30  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 15 32  1  0  0  0  0
 10 13  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
  4 36  1  0  0  0  0
M  END
>  <Mol_ID> (647)
1039

>  <Formula> (647)
C27H31N5O7S

>  <MolWeight> (647)
569.62934

>  <Item Name> (647)
Bosentan Hydrate

>  <Catalog Number> (647)
S3051

>  <Synonyms> (647)
N/A

>  <Target> (647)
ETA Receptor

>  <Form> (647)
Hydrate

>  <URL> (647)
http://www.selleckchem.com/products/bosentan-hydrate.html

>  <CAS Number> (647)
157212-55-0

>  <ALogP> (647)
3.741

>  <HBA_Count> (647)
9

>  <HBD_Count> (647)
2

>  <Num_RotatableBonds> (647)
11

$$$$
Alverine citrate.cdx
csChFnd80/05111810312D

 34 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2442    1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 10 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 28  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 24 31  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
>  <Mol_ID> (648)
1042

>  <Formula> (648)
C26H35NO7

>  <MolWeight> (648)
473.5586

>  <Item Name> (648)
Alverine Citrate

>  <Catalog Number> (648)
S3054

>  <Synonyms> (648)
N/A

>  <Target> (648)
OX Receptor

>  <Form> (648)
Citrate

>  <URL> (648)
http://www.selleckchem.com/products/alverine-citrate.html

>  <CAS Number> (648)
5560-59-8

>  <ALogP> (648)
1.037

>  <HBA_Count> (648)
3

>  <HBD_Count> (648)
0

>  <Num_RotatableBonds> (648)
14

$$$$
Azelnidipine.cdx
csChFnd80/05111810312D

 43 47  0  0  0  0  0  0  0  0999 V2000
   10.2017    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9893    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8390    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2121    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  4 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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
  3 13  1  0  0  0  0
  5 22  1  0  0  0  0
  1 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 24  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
 27 30  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
 32 37  2  0  0  0  0
 31 32  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 43  2  0  0  0  0
 31 38  1  0  0  0  0
 27 31  1  0  0  0  0
  9 29  1  0  0  0  0
M  END
>  <Mol_ID> (649)
1043

>  <Formula> (649)
C33H34N4O6

>  <MolWeight> (649)
582.64626

>  <Item Name> (649)
Azelnidipine

>  <Catalog Number> (649)
S3053

>  <Synonyms> (649)
N/A

>  <Target> (649)
Calcium Channel

>  <Form> (649)
Free Base

>  <URL> (649)
http://www.selleckchem.com/products/azelnidipine.html

>  <CAS Number> (649)
123524-52-7

>  <ALogP> (649)
4.941

>  <HBA_Count> (649)
4

>  <HBD_Count> (649)
2

>  <Num_RotatableBonds> (649)
11

$$$$
Solifenacin succinate.cdx
csChFnd80/05111810312D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    6.0137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    4.8013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    9.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    8.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7156    5.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1810    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782    9.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0770    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    7.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2294    8.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569    4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5039    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7164    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0791    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  1 14  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 25  1  0  0  0  0
 26 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 13  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (650)
1044

>  <Formula> (650)
C27H32N2O6

>  <MolWeight> (650)
480.55278

>  <Item Name> (650)
Solifenacin succinate

>  <Catalog Number> (650)
S3048

>  <Synonyms> (650)
N/A

>  <Target> (650)
AChR

>  <Form> (650)
Succinate

>  <URL> (650)
http://www.selleckchem.com/products/solifenacin-succinate.html

>  <CAS Number> (650)
242478-38-2

>  <ALogP> (650)
0.635

>  <HBA_Count> (650)
4

>  <HBD_Count> (650)
0

>  <Num_RotatableBonds> (650)
6

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/05111810312D

 36 35  0  0  0  0  0  0  0  0999 V2000
   15.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5097    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9345    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1470    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5718    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9967    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2972    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0848    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2091    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7221    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6340    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0589    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8464   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4475    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6599    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8724    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2350    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.3555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9555    5.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  2  0  0  0  0
  3 20  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
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 18 21  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <Mol_ID> (651)
1046

>  <Formula> (651)
C22H32Cl4N10

>  <MolWeight> (651)
578.36848

>  <Item Name> (651)
Chlorhexidine HCl

>  <Catalog Number> (651)
S3067

>  <Synonyms> (651)
N/A

>  <Target> (651)
Antifection

>  <Form> (651)
HCl

>  <URL> (651)
http://www.selleckchem.com/products/chlorhexidine-hcl.html

>  <CAS Number> (651)
3697-42-5

>  <ALogP> (651)
5.137

>  <HBA_Count> (651)
0

>  <HBD_Count> (651)
6

>  <Num_RotatableBonds> (651)
17

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/05111810312D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3878    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2083    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6332    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4208    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
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 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  9  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  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
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (652)
1047

>  <Formula> (652)
C18H22Cl2N2O2

>  <MolWeight> (652)
369.28548

>  <Item Name> (652)
Diclofenac Diethylamine

>  <Catalog Number> (652)
S3063

>  <Synonyms> (652)
N/A

>  <Target> (652)
COX

>  <Form> (652)
Diethylamine

>  <URL> (652)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

>  <CAS Number> (652)
78213-16-8

>  <ALogP> (652)
2.15

>  <HBA_Count> (652)
1

>  <HBD_Count> (652)
2

>  <Num_RotatableBonds> (652)
6

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/05111810312D

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    0.0000    6.2951    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
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7806    4.0785    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 12 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (653)
1048

>  <Formula> (653)
C14H10Cl2KNO2

>  <MolWeight> (653)
334.239

>  <Item Name> (653)
Diclofenac Potassium

>  <Catalog Number> (653)
S3062

>  <Synonyms> (653)
N/A

>  <Target> (653)
Immunology & Inflammation related

>  <Form> (653)
Potassium

>  <URL> (653)
http://www.selleckchem.com/products/diclofenac-potassium.html

>  <CAS Number> (653)
15307-81-0

>  <ALogP> (653)
2.899

>  <HBA_Count> (653)
0

>  <HBD_Count> (653)
1

>  <Num_RotatableBonds> (653)
4

$$$$
Inosine.cdx
csChFnd80/05111810312D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7495    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0495    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8822    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2295    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3954    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0954    4.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2628    2.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9954    5.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  6  0  0  0
  4  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  5 14  1  1  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  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
M  END
>  <Mol_ID> (654)
1049

>  <Formula> (654)
C10H12N4O5

>  <MolWeight> (654)
268.22608

>  <Item Name> (654)
Inosine

>  <Catalog Number> (654)
S2442

>  <Synonyms> (654)
N/A

>  <Target> (654)
Others

>  <Form> (654)
Free Base

>  <URL> (654)
http://www.selleckchem.com/products/inosine.html

>  <CAS Number> (654)
58-63-9

>  <ALogP> (654)
-2.249

>  <HBA_Count> (654)
4

>  <HBD_Count> (654)
4

>  <Num_RotatableBonds> (654)
2

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/05111810312D

 38 41  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
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    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
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    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    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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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
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 10 31  1  6  0  0  0
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 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (655)
1050

>  <Formula> (655)
C28H37ClO7

>  <MolWeight> (655)
521.04218

>  <Item Name> (655)
Beclomethasone dipropionate

>  <Catalog Number> (655)
S3078

>  <Synonyms> (655)
Beclometasone dipropionate

>  <Target> (655)
Glucocorticoid Receptor

>  <Form> (655)
Free Base

>  <URL> (655)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

>  <CAS Number> (655)
5534-09-8

>  <ALogP> (655)
4.064

>  <HBA_Count> (655)
6

>  <HBD_Count> (655)
1

>  <Num_RotatableBonds> (655)
8

$$$$
Pircetam.cdx
csChFnd80/05111810312D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (656)
1051

>  <Formula> (656)
C6H10N2O2

>  <MolWeight> (656)
142.1558

>  <Item Name> (656)
Piracetam

>  <Catalog Number> (656)
S3070

>  <Synonyms> (656)
N/A

>  <Target> (656)
GluR

>  <Form> (656)
Free Base

>  <URL> (656)
http://www.selleckchem.com/products/piracetam.html

>  <CAS Number> (656)
7491-74-9

>  <ALogP> (656)
-1.312

>  <HBA_Count> (656)
2

>  <HBD_Count> (656)
1

>  <Num_RotatableBonds> (656)
2

$$$$
Dexmedetomidine.cdx
csChFnd80/05111810312D

 15 16  0  0  0  0  0  0  0  0999 V2000
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    8.2695    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (657)
1053

>  <Formula> (657)
C13H16N2

>  <MolWeight> (657)
200.27954

>  <Item Name> (657)
Dexmedetomidine

>  <Catalog Number> (657)
S3075

>  <Synonyms> (657)
N/A

>  <Target> (657)
Adrenergic Receptor

>  <Form> (657)
Free Base

>  <URL> (657)
http://www.selleckchem.com/products/dexmedetomidine.html

>  <CAS Number> (657)
113775-47-6

>  <ALogP> (657)
2.996

>  <HBA_Count> (657)
1

>  <HBD_Count> (657)
1

>  <Num_RotatableBonds> (657)
2

$$$$
Foscarnet Sodium.cdx
csChFnd80/05111810312D

 10  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (658)
1054

>  <Formula> (658)
CNa3O5P

>  <MolWeight> (658)
191.950771

>  <Item Name> (658)
Foscarnet Sodium

>  <Catalog Number> (658)
S3076

>  <Synonyms> (658)
N/A

>  <Target> (658)
Reverse Transcriptase

>  <Form> (658)
Sodium

>  <URL> (658)
http://www.selleckchem.com/products/foscarnet-sodium.html

>  <CAS Number> (658)
63585-09-1
63585-09-1

>  <ALogP> (658)
-4.033

>  <HBA_Count> (658)
0

>  <HBD_Count> (658)
0

>  <Num_RotatableBonds> (658)
1

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/05111810312D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (659)
1058

>  <Formula> (659)
C22H19ClO3

>  <MolWeight> (659)
366.83746

>  <Item Name> (659)
Atovaquone (Atavaquone)

>  <Catalog Number> (659)
S3079

>  <Synonyms> (659)
N/A

>  <Target> (659)
Antifection

>  <Form> (659)
Free Base

>  <URL> (659)
http://www.selleckchem.com/products/atovaquone-atavaquone.html

>  <CAS Number> (659)
95233-18-4

>  <ALogP> (659)
5.319

>  <HBA_Count> (659)
2

>  <HBD_Count> (659)
1

>  <Num_RotatableBonds> (659)
2

$$$$
etravirine (TMC125).cdx
csChFnd80/05111810312D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.7494    7.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  2  0  0  0  0
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 27  9  1  0  0  0  0
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M  END
>  <Mol_ID> (660)
1059

>  <Formula> (660)
C20H15BrN6O

>  <MolWeight> (660)
435.2767

>  <Item Name> (660)
Etravirine (TMC125)

>  <Catalog Number> (660)
S3080

>  <Synonyms> (660)
N/A

>  <Target> (660)
Reverse Transcriptase

>  <Form> (660)
Free Base

>  <URL> (660)
http://www.selleckchem.com/products/etravirine-tmc125.html

>  <CAS Number> (660)
269055-15-4

>  <ALogP> (660)
5.492

>  <HBA_Count> (660)
3

>  <HBD_Count> (660)
2

>  <Num_RotatableBonds> (660)
4

$$$$
Camostat mesilate.cdx
csChFnd80/05111810312D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (661)
1062

>  <Formula> (661)
C21H26N4O8S

>  <MolWeight> (661)
494.51814

>  <Item Name> (661)
Camostat Mesilate (FOY-305)

>  <Catalog Number> (661)
S2874

>  <Synonyms> (661)
N/A

>  <Target> (661)
HCV Protease

>  <Form> (661)
Mesilate

>  <URL> (661)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

>  <CAS Number> (661)
59721-29-8

>  <ALogP> (661)
0.969

>  <HBA_Count> (661)
5

>  <HBD_Count> (661)
2

>  <Num_RotatableBonds> (661)
10

$$$$
Rupatadine fumarate.cdx
csChFnd80/05111810312D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4780    9.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (662)
1063

>  <Formula> (662)
C30H30ClN3O4

>  <MolWeight> (662)
532.0299

>  <Item Name> (662)
Rupatadine Fumarate

>  <Catalog Number> (662)
S3052

>  <Synonyms> (662)
N/A

>  <Target> (662)
Histamine Receptor

>  <Form> (662)
Fumarate

>  <URL> (662)
http://www.selleckchem.com/products/rupatadine-fumarate.html

>  <CAS Number> (662)
182349-12-8

>  <ALogP> (662)
2.672

>  <HBA_Count> (662)
4

>  <HBD_Count> (662)
0

>  <Num_RotatableBonds> (662)
4

$$$$
Ambroxol HCl.cdx
csChFnd80/05111810312D

 19 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    3.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    2.2261    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    3.4385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452    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
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
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 13 15  1  0  0  0  0
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  8  9  1  0  0  0  0
  7  8  1  0  0  0  0
  4  7  1  6  0  0  0
  1 18  1  1  0  0  0
M  END
>  <Mol_ID> (663)
1067

>  <Formula> (663)
C13H19Br2ClN2O

>  <MolWeight> (663)
414.56376

>  <Item Name> (663)
Ambroxol HCl

>  <Catalog Number> (663)
S3064

>  <Synonyms> (663)
N/A

>  <Target> (663)
Sodium Channel

>  <Form> (663)
Hydrochloride

>  <URL> (663)
http://www.selleckchem.com/products/ambroxol-hcl.html

>  <CAS Number> (663)
23828-92-4

>  <ALogP> (663)
3.121

>  <HBA_Count> (663)
0

>  <HBD_Count> (663)
3

>  <Num_RotatableBonds> (663)
3

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/05111810312D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    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    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    1.4000    0.0000 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
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (664)
1073

>  <Formula> (664)
C18H21N5O2

>  <MolWeight> (664)
339.39164

>  <Item Name> (664)
Alogliptin£¨SYR-322£©

>  <Catalog Number> (664)
S2868

>  <Synonyms> (664)
N/A

>  <Target> (664)
DPP-4

>  <Form> (664)
Free Base

>  <URL> (664)
http://www.selleckchem.com/products/alogliptin-syr-322.html

>  <CAS Number> (664)
850649-61-5

>  <ALogP> (664)
1.271

>  <HBA_Count> (664)
2

>  <HBD_Count> (664)
1

>  <Num_RotatableBonds> (664)
3

$$$$
Indacaterol Maleate.cdx
csChFnd80/05111810312D

 37 39  0  0  0  0  0  0  0  0999 V2000
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   10.0531    6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2655    4.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2655    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1165    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3289    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 36  2  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (665)
1074

>  <Formula> (665)
C28H32N2O7

>  <MolWeight> (665)
508.56288

>  <Item Name> (665)
Indacaterol Maleate

>  <Catalog Number> (665)
S3083

>  <Synonyms> (665)
N/A

>  <Target> (665)
Adrenergic Receptor

>  <Form> (665)
Maleate

>  <URL> (665)
http://www.selleckchem.com/products/indacaterol-maleate.html

>  <CAS Number> (665)
753498-25-8

>  <ALogP> (665)
1.264

>  <HBA_Count> (665)
3

>  <HBD_Count> (665)
4

>  <Num_RotatableBonds> (665)
8

$$$$
Pirfenidone.cdx
csChFnd80/05111810312D

 14 15  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
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  2  5  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (666)
1078

>  <Formula> (666)
C12H11NO

>  <MolWeight> (666)
185.22184

>  <Item Name> (666)
Pirfenidone

>  <Catalog Number> (666)
S2907

>  <Synonyms> (666)
N/A

>  <Target> (666)
TGF-beta/Smad

>  <Form> (666)
Free Base

>  <URL> (666)
http://www.selleckchem.com/products/pirfenidone.html

>  <CAS Number> (666)
53179-13-8

>  <ALogP> (666)
1.905

>  <HBA_Count> (666)
1

>  <HBD_Count> (666)
0

>  <Num_RotatableBonds> (666)
1

$$$$
S-Ruxolitinib.cdx
csChFnd80/05111810312D

 23 26  0  0  0  0  0  0  0  0999 V2000
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  5  6  2  0  0  0  0
  9  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
 14 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
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (667)
1088

>  <Formula> (667)
C17H18N6

>  <MolWeight> (667)
306.36502

>  <Item Name> (667)
S-Ruxolitinib

>  <Catalog Number> (667)
S2902

>  <Synonyms> (667)
N/A

>  <Target> (667)
JAK

>  <Form> (667)
Free Base

>  <URL> (667)
http://www.selleckchem.com/products/s-ruxolitinib.html

>  <CAS Number> (667)
941685-37-6

>  <ALogP> (667)
2.88

>  <HBA_Count> (667)
3

>  <HBD_Count> (667)
1

>  <Num_RotatableBonds> (667)
4

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/05111810312D

 30 33  0  0  0  0  0  0  0  0999 V2000
   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 C   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
   14.5198    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    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
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    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
    4.8455    0.0000    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
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (668)
1092

>  <Formula> (668)
C23H27Cl2N3O2

>  <MolWeight> (668)
448.38538

>  <Item Name> (668)
Aripiprazole (Abilify)

>  <Catalog Number> (668)
S1975

>  <Synonyms> (668)
N/A

>  <Target> (668)
5-HT Receptor

>  <Form> (668)
Free Base

>  <URL> (668)
http://www.selleckchem.com/products/aripiprazole-abilify.html

>  <CAS Number> (668)
129722-12-9

>  <ALogP> (668)
4.998

>  <HBA_Count> (668)
2

>  <HBD_Count> (668)
1

>  <Num_RotatableBonds> (668)
7

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/05111810312D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2033    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654    1.7378    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (669)
1093

>  <Formula> (669)
C18H20ClNOS

>  <MolWeight> (669)
333.8755

>  <Item Name> (669)
Duloxetine HCl (Cymbalta)

>  <Catalog Number> (669)
S2084

>  <Synonyms> (669)
N/A

>  <Target> (669)
5-HT Receptor

>  <Form> (669)
HCl

>  <URL> (669)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

>  <CAS Number> (669)
136434-34-9

>  <ALogP> (669)
4.228

>  <HBA_Count> (669)
1

>  <HBD_Count> (669)
1

>  <Num_RotatableBonds> (669)
6

$$$$
Almotriptan malate.cdx
csChFnd80/05111810312D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.8404    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.5014    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    3.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    2.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5968    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0279    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3926    6.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261    5.5142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950    4.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6907    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5841    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    2.0951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3759    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7966    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2130    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0048    5.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (670)
1094

>  <Formula> (670)
C21H31N3O7S

>  <MolWeight> (670)
469.55174

>  <Item Name> (670)
Almotriptan malate (Axert)

>  <Catalog Number> (670)
S2096

>  <Synonyms> (670)
N/A

>  <Target> (670)
5-HT Receptor

>  <Form> (670)
Malate

>  <URL> (670)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (670)
181183-52-8

>  <ALogP> (670)
-1.943

>  <HBA_Count> (670)
4

>  <HBD_Count> (670)
2

>  <Num_RotatableBonds> (670)
9

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/05111810312D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2123    4.9146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2123    3.5146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    3.5146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  1  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 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
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (671)
1095

>  <Formula> (671)
C19H21ClFNO3

>  <MolWeight> (671)
365.8263432

>  <Item Name> (671)
Paroxetine HCl

>  <Catalog Number> (671)
S3005

>  <Synonyms> (671)
N/A

>  <Target> (671)
5-HT Receptor

>  <Form> (671)
Hydrochloride

>  <URL> (671)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (671)
78246-49-8

>  <ALogP> (671)
3.611

>  <HBA_Count> (671)
3

>  <HBD_Count> (671)
1

>  <Num_RotatableBonds> (671)
4

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/05111810312D

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0762   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   14.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   17.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2886   19.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7093   17.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   19.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9175   17.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762   14.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5886   13.7147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497   12.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9632   11.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3243   10.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156   11.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3378    9.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6989    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124    6.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909    7.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    6.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    4.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    5.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9630    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5611    5.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324   10.8850    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
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 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 23  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 34  2  0  0  0  0
M  END
>  <Mol_ID> (672)
1096

>  <Formula> (672)
C27H37ClN2O5

>  <MolWeight> (672)
505.04608

>  <Item Name> (672)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (672)
S2086

>  <Synonyms> (672)
N/A

>  <Target> (672)
Adrenergic Receptor

>  <Form> (672)
HCl

>  <URL> (672)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (672)
148849-67-6

>  <ALogP> (672)
3.753

>  <HBA_Count> (672)
5

>  <HBD_Count> (672)
0

>  <Num_RotatableBonds> (672)
10

$$$$
Betaxolol.cdx
csChFnd80/05111810312D

 22 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8076    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 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 20  1  0  0  0  0
M  END
>  <Mol_ID> (673)
1097

>  <Formula> (673)
C18H29NO3

>  <MolWeight> (673)
307.42776

>  <Item Name> (673)
Betaxolol (Betoptic)

>  <Catalog Number> (673)
S2091

>  <Synonyms> (673)
N/A

>  <Target> (673)
Adrenergic Receptor

>  <Form> (673)
Free Base

>  <URL> (673)
http://www.selleckchem.com/products/betaxolol-betoptic.html

>  <CAS Number> (673)
659-18-7

>  <ALogP> (673)
2.577

>  <HBA_Count> (673)
2

>  <HBD_Count> (673)
2

>  <Num_RotatableBonds> (673)
11

$$$$
Detomidine hydrochloride.cdx
csChFnd80/05111810312D

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    1.7792    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
  5  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
M  END
>  <Mol_ID> (674)
1098

>  <Formula> (674)
C12H15ClN2

>  <MolWeight> (674)
222.7139

>  <Item Name> (674)
Detomidine HCl

>  <Catalog Number> (674)
S2092

>  <Synonyms> (674)
N/A

>  <Target> (674)
Adrenergic Receptor

>  <Form> (674)
HCl

>  <URL> (674)
http://www.selleckchem.com/products/detomidine-hcl.html

>  <CAS Number> (674)
90038-01-0

>  <ALogP> (674)
3.053

>  <HBA_Count> (674)
1

>  <HBD_Count> (674)
1

>  <Num_RotatableBonds> (674)
2

$$$$
Cisatracurium besylate.cdx
csChFnd80/05111810312D

 87 92  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.9896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    6.0580   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    6.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8096   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8096   10.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5971    9.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1722    9.9896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9598   10.6896    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
   22.9598   12.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1722   12.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0178    8.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3351    9.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269   10.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3351    8.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3165    5.5951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (675)
1099

>  <Formula> (675)
C65H82N2O18S2

>  <MolWeight> (675)
1243.47918

>  <Item Name> (675)
Cisatracurium besylate (Nimbex)

>  <Catalog Number> (675)
S2113

>  <Synonyms> (675)
N/A

>  <Target> (675)
Adrenergic Receptor

>  <Form> (675)
Besylate

>  <URL> (675)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

>  <CAS Number> (675)
96946-42-8

>  <ALogP> (675)
3.646

>  <HBA_Count> (675)
12

>  <HBD_Count> (675)
0

>  <Num_RotatableBonds> (675)
28

$$$$
Levosulpiride.cdx
csChFnd80/05111810312D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 13 12  1  6  0  0  0
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M  END
>  <Mol_ID> (676)
1100

>  <Formula> (676)
C15H23N3O4S

>  <MolWeight> (676)
341.42582

>  <Item Name> (676)
Levosulpiride (Levogastrol)

>  <Catalog Number> (676)
S2104

>  <Synonyms> (676)
N/A

>  <Target> (676)
Dopamine Receptor

>  <Form> (676)
Free Base

>  <URL> (676)
http://www.selleckchem.com/products/levosulpiride-levogastrol.html

>  <CAS Number> (676)
23672-07-3

>  <ALogP> (676)
0.704

>  <HBA_Count> (676)
4

>  <HBD_Count> (676)
2

>  <Num_RotatableBonds> (676)
6

$$$$
Trimebutine.cdx
csChFnd80/05111810312D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.5000    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
    4.8413    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    2.8024    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
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    7.2578    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    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
  1  7  1  0  0  0  0
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  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (677)
1101

>  <Formula> (677)
C22H29NO5

>  <MolWeight> (677)
387.46936

>  <Item Name> (677)
Trimebutine

>  <Catalog Number> (677)
S2085

>  <Synonyms> (677)
N/A

>  <Target> (677)
Opioid Receptor

>  <Form> (677)
Free Base

>  <URL> (677)
http://www.selleckchem.com/products/trimebutine.html

>  <CAS Number> (677)
39133-31-8

>  <ALogP> (677)
4.115

>  <HBA_Count> (677)
5

>  <HBD_Count> (677)
0

>  <Num_RotatableBonds> (677)
10

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/05111810312D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6876    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1271    6.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8271    7.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015    2.7269    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  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 11 15  1  6  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  8 18  1  1  0  0  0
  9 19  1  1  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (678)
1102

>  <Formula> (678)
C20H24ClNO4

>  <MolWeight> (678)
377.86186

>  <Item Name> (678)
Naltrexone HCl

>  <Catalog Number> (678)
S2103

>  <Synonyms> (678)
N/A

>  <Target> (678)
Opioid Receptor

>  <Form> (678)
HCl

>  <URL> (678)
http://www.selleckchem.com/products/naltrexone-hcl.html

>  <CAS Number> (678)
16676-29-2

>  <ALogP> (678)
2.039

>  <HBA_Count> (678)
2

>  <HBD_Count> (678)
1

>  <Num_RotatableBonds> (678)
2

$$$$
icotinib.cdx
csChFnd80/05111810312D

 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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   13.0752    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8627    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8627    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    7.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0172    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (679)
1115

>  <Formula> (679)
C22H21N3O4

>  <MolWeight> (679)
391.41984

>  <Item Name> (679)
Icotinib

>  <Catalog Number> (679)
S2922

>  <Synonyms> (679)
BPI-2009H

>  <Target> (679)
EGFR

>  <Form> (679)
Free Base

>  <URL> (679)
http://www.selleckchem.com/products/icotinib.html

>  <CAS Number> (679)
610798-31-7

>  <ALogP> (679)
4.128

>  <HBA_Count> (679)
6

>  <HBD_Count> (679)
1

>  <Num_RotatableBonds> (679)
2

$$$$
Melatonin.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (680)
1118

>  <Formula> (680)
C13H16N2O2

>  <MolWeight> (680)
232.27834

>  <Item Name> (680)
Melatonin

>  <Catalog Number> (680)
S1204

>  <Synonyms> (680)
Melatonex

>  <Target> (680)
MT Receptor

>  <Form> (680)
Free Base

>  <URL> (680)
http://www.selleckchem.com/products/Melatonin.html

>  <CAS Number> (680)
73-31-4

>  <ALogP> (680)
1.555

>  <HBA_Count> (680)
2

>  <HBD_Count> (680)
2

>  <Num_RotatableBonds> (680)
4

$$$$
Felbamate.cdx
csChFnd80/05111810312D

 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
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M  END
>  <Mol_ID> (681)
1119

>  <Formula> (681)
C11H14N2O4

>  <MolWeight> (681)
238.23986

>  <Item Name> (681)
Felbamate

>  <Catalog Number> (681)
S1330

>  <Synonyms> (681)
Felbatol

>  <Target> (681)
NMDAR

>  <Form> (681)
Free Base

>  <URL> (681)
http://www.selleckchem.com/products/Felbamate.html

>  <CAS Number> (681)
25451-15-4

>  <ALogP> (681)
0.984

>  <HBA_Count> (681)
4

>  <HBD_Count> (681)
2

>  <Num_RotatableBonds> (681)
7

$$$$
Fluvoxamine maleate.cdx
csChFnd80/05111810312D

 30 29  0  0  0  0  0  0  0  0999 V2000
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    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (682)
1120

>  <Formula> (682)
C19H25F3N2O6

>  <MolWeight> (682)
434.4068096

>  <Item Name> (682)
Fluvoxamine maleate

>  <Catalog Number> (682)
S1336

>  <Synonyms> (682)
Luvox

>  <Target> (682)
5-HT Receptor

>  <Form> (682)
Maleate

>  <URL> (682)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

>  <CAS Number> (682)
61718-82-9

>  <ALogP> (682)
0.111

>  <HBA_Count> (682)
5

>  <HBD_Count> (682)
1

>  <Num_RotatableBonds> (682)
12

$$$$
Oxcarbazepine.cdx
csChFnd80/05111810312D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (683)
1121

>  <Formula> (683)
C15H12N2O2

>  <MolWeight> (683)
252.26798

>  <Item Name> (683)
Oxcarbazepine

>  <Catalog Number> (683)
S1391

>  <Synonyms> (683)
Trileptal

>  <Target> (683)
Sodium Channel

>  <Form> (683)
Free Base

>  <URL> (683)
http://www.selleckchem.com/products/Oxcarbazepine.html

>  <CAS Number> (683)
28721-07-5

>  <ALogP> (683)
2.131

>  <HBA_Count> (683)
2

>  <HBD_Count> (683)
1

>  <Num_RotatableBonds> (683)
0

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
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 18 19  1  0  0  0  0
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M  END
>  <Mol_ID> (684)
1123

>  <Formula> (684)
C8H8Cl3N3O4S2

>  <MolWeight> (684)
380.65582

>  <Item Name> (684)
Trichlormethiazide (Achletin)

>  <Catalog Number> (684)
S1667

>  <Synonyms> (684)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (684)
Others

>  <Form> (684)
Free Base

>  <URL> (684)
http://www.selleckchem.com/products/Trichlormethiazide(Achletin).html

>  <CAS Number> (684)
133-67-5

>  <ALogP> (684)
1.046

>  <HBA_Count> (684)
4

>  <HBD_Count> (684)
3

>  <Num_RotatableBonds> (684)
2

$$$$
PROFENAL (suprofen).cdx
csChFnd80/05111810312D

 18 19  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0694    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 13  2  0  0  0  0
M  END
>  <Mol_ID> (685)
1124

>  <Formula> (685)
C14H12O3S

>  <MolWeight> (685)
260.30828

>  <Item Name> (685)
Suprofen (Profenal)

>  <Catalog Number> (685)
S1761

>  <Synonyms> (685)
Profenal, Topalgic, Suprol

>  <Target> (685)
COX

>  <Form> (685)
Free Base

>  <URL> (685)
http://www.selleckchem.com/products/Suprofen(Profenal).html

>  <CAS Number> (685)
40828-46-4

>  <ALogP> (685)
3.314

>  <HBA_Count> (685)
2

>  <HBD_Count> (685)
0

>  <Num_RotatableBonds> (685)
4

$$$$
Pranlukast.cdx
csChFnd80/05111810312D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.8488    4.1976    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
  1  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  2  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 27 28  1  0  0  0  0
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 36 31  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (686)
1125

>  <Formula> (686)
C27H23N5O4

>  <MolWeight> (686)
481.50262

>  <Item Name> (686)
Pranlukast

>  <Catalog Number> (686)
S1829

>  <Synonyms> (686)
N/A

>  <Target> (686)
Others

>  <Form> (686)
Free Base

>  <URL> (686)
http://www.selleckchem.com/products/pranlukast.html

>  <CAS Number> (686)
103177-37-3

>  <ALogP> (686)
4.232

>  <HBA_Count> (686)
7

>  <HBD_Count> (686)
2

>  <Num_RotatableBonds> (686)
9

$$$$
Oxfendazole.cdx
csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6331    1.3951    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8199    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5175    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9126    4.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    5.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    5.2116    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
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
>  <Mol_ID> (687)
1126

>  <Formula> (687)
C15H13N3O3S

>  <MolWeight> (687)
315.34702

>  <Item Name> (687)
Oxfendazole

>  <Catalog Number> (687)
S1830

>  <Synonyms> (687)
N/A

>  <Target> (687)
Antifection

>  <Form> (687)
Free Base

>  <URL> (687)
http://www.selleckchem.com/products/oxfendazole.html

>  <CAS Number> (687)
53716-50-0

>  <ALogP> (687)
2.657

>  <HBA_Count> (687)
4

>  <HBD_Count> (687)
2

>  <Num_RotatableBonds> (687)
4

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6364    2.1000    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
 10 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (688)
1127

>  <Formula> (688)
C9H9Cl2N5S

>  <MolWeight> (688)
290.17226

>  <Item Name> (688)
Tizanidine HCl

>  <Catalog Number> (688)
S1437

>  <Synonyms> (688)
Zanaflex, Sirdalud

>  <Target> (688)
Adrenergic Receptor

>  <Form> (688)
Hydrochloride

>  <URL> (688)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

>  <CAS Number> (688)
64461-82-1

>  <ALogP> (688)
2.199

>  <HBA_Count> (688)
3

>  <HBD_Count> (688)
2

>  <Num_RotatableBonds> (688)
2

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/05111810312D

 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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M  END
>  <Mol_ID> (689)
1128

>  <Formula> (689)
C43H75NO16

>  <MolWeight> (689)
862.0527

>  <Item Name> (689)
Erythromycin Ethylsuccinate

>  <Catalog Number> (689)
S4060

>  <Synonyms> (689)
N/A

>  <Target> (689)
Antifection

>  <Form> (689)
Free Base

>  <URL> (689)
http://www.selleckchem.com/products/erythromycin-ethylsuccinate.html

>  <CAS Number> (689)
1264-62-6

>  <ALogP> (689)
2.591

>  <HBA_Count> (689)
12

>  <HBD_Count> (689)
2

>  <Num_RotatableBonds> (689)
14

$$$$
Linezolid.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (690)
1129

>  <Formula> (690)
C23H23N7O5

>  <MolWeight> (690)
477.47262

>  <Item Name> (690)
Pralatrexate(Folotyn)

>  <Catalog Number> (690)
S1497

>  <Synonyms> (690)
Folotyn

>  <Target> (690)
DHFR

>  <Form> (690)
Free Base

>  <URL> (690)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (690)
146464-95-1

>  <ALogP> (690)
1.94

>  <HBA_Count> (690)
7

>  <HBD_Count> (690)
3

>  <Num_RotatableBonds> (690)
10

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/05111810312D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.0951    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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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (691)
1130

>  <Formula> (691)
C20H34O5

>  <MolWeight> (691)
354.48096

>  <Item Name> (691)
Alprostadil(Caverject)

>  <Catalog Number> (691)
S1508

>  <Synonyms> (691)
Prostaglandin E1, Edex, Muse, Liprostin

>  <Target> (691)
Immunology & Inflammation related

>  <Form> (691)
Free Base

>  <URL> (691)
http://www.selleckchem.com/products/Alprostadil(Caverject).html

>  <CAS Number> (691)
745-65-3

>  <ALogP> (691)
3.644

>  <HBA_Count> (691)
2

>  <HBD_Count> (691)
2

>  <Num_RotatableBonds> (691)
13

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/05111810312D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  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  8  2  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  3  1  0  0  0  0
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 14 15  1  0  0  0  0
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 22 24  2  0  0  0  0
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M  END
>  <Mol_ID> (692)
1131

>  <Formula> (692)
C19H29ClN2O4

>  <MolWeight> (692)
384.89756

>  <Item Name> (692)
Roxatidine acetate HCl

>  <Catalog Number> (692)
S1880

>  <Synonyms> (692)
N/A

>  <Target> (692)
Histamine Receptor

>  <Form> (692)
Hydrochloride

>  <URL> (692)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

>  <CAS Number> (692)
93793-83-0

>  <ALogP> (692)
2.148

>  <HBA_Count> (692)
4

>  <HBD_Count> (692)
1

>  <Num_RotatableBonds> (692)
10

$$$$
Protionamide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (693)
1132

>  <Formula> (693)
C9H12N2S

>  <MolWeight> (693)
180.26998

>  <Item Name> (693)
Protionamide (Prothionamide)

>  <Catalog Number> (693)
S1881

>  <Synonyms> (693)
N/A

>  <Target> (693)
Antifection

>  <Form> (693)
Free Base

>  <URL> (693)
http://www.selleckchem.com/products/protionamide-prothionamide.html

>  <CAS Number> (693)
14222-60-7

>  <ALogP> (693)
1.954

>  <HBA_Count> (693)
1

>  <HBD_Count> (693)
1

>  <Num_RotatableBonds> (693)
3

$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (694)
1133

>  <Formula> (694)
C9H10N4O2S2

>  <MolWeight> (694)
270.3313

>  <Item Name> (694)
Sulfamethizole (Proklar)

>  <Catalog Number> (694)
S1957

>  <Synonyms> (694)
Proklar

>  <Target> (694)
Antifection

>  <Form> (694)
Free Base

>  <URL> (694)
http://www.selleckchem.com/products/Sulfamethizole(Proklar).html

>  <CAS Number> (694)
144-82-1

>  <ALogP> (694)
0.305

>  <HBA_Count> (694)
4

>  <HBD_Count> (694)
2

>  <Num_RotatableBonds> (694)
3

$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/05111810312D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (695)
1134

>  <Formula> (695)
C17H20N2O2

>  <MolWeight> (695)
284.3529

>  <Item Name> (695)
Tropicamide

>  <Catalog Number> (695)
S1913

>  <Synonyms> (695)
N/A

>  <Target> (695)
AChR

>  <Form> (695)
Free Base

>  <URL> (695)
http://www.selleckchem.com/products/tropicamide.html

>  <CAS Number> (695)
1508-75-4

>  <ALogP> (695)
1.432

>  <HBA_Count> (695)
2

>  <HBD_Count> (695)
1

>  <Num_RotatableBonds> (695)
6

$$$$
Sulbactam.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (696)
1135

>  <Formula> (696)
C8H11NO5S

>  <MolWeight> (696)
233.24164

>  <Item Name> (696)
Sulbactam

>  <Catalog Number> (696)
S1958

>  <Synonyms> (696)
N/A

>  <Target> (696)
Antifection

>  <Form> (696)
Free Base

>  <URL> (696)
http://www.selleckchem.com/products/sulbactam.html

>  <CAS Number> (696)
68373-14-8

>  <ALogP> (696)
-0.671

>  <HBA_Count> (696)
4

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0

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1

$$$$
Pranoprofen.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (697)
1136

>  <Formula> (697)
C15H13NO3

>  <MolWeight> (697)
255.26862

>  <Item Name> (697)
Pranoprofen

>  <Catalog Number> (697)
S1960

>  <Synonyms> (697)
N/A

>  <Target> (697)
COX

>  <Form> (697)
Free Base

>  <URL> (697)
http://www.selleckchem.com/products/pranoprofen.html

>  <CAS Number> (697)
52549-17-4

>  <ALogP> (697)
3.05

>  <HBA_Count> (697)
3

>  <HBD_Count> (697)
0

>  <Num_RotatableBonds> (697)
2

$$$$
Rimantadine.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (698)
1137

>  <Formula> (698)
C12H21N

>  <MolWeight> (698)
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>  <Item Name> (698)
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>  <Catalog Number> (698)
S1964

>  <Synonyms> (698)
N/A

>  <Target> (698)
Antifection

>  <Form> (698)
Free Base

>  <URL> (698)
http://www.selleckchem.com/products/rimantadine-flumadine.html

>  <CAS Number> (698)
13392-28-4

>  <ALogP> (698)
2.204

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0

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1

>  <Num_RotatableBonds> (698)
1

$$$$
Meglumine.cdx
csChFnd80/05111810312D

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    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    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
    7.2788    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
  4 10  1  6  0  0  0
  6 11  1  6  0  0  0
  5 12  1  6  0  0  0
  7 13  1  1  0  0  0
M  END
>  <Mol_ID> (699)
1138

>  <Formula> (699)
C7H17NO5

>  <MolWeight> (699)
195.21358

>  <Item Name> (699)
Meglumine

>  <Catalog Number> (699)
S1974

>  <Synonyms> (699)
N/A

>  <Target> (699)
Others

>  <Form> (699)
Free Base

>  <URL> (699)
http://www.selleckchem.com/products/meglumine.html

>  <CAS Number> (699)
6284-40-8

>  <ALogP> (699)
-2.798

>  <HBA_Count> (699)
0

>  <HBD_Count> (699)
6

>  <Num_RotatableBonds> (699)
6

$$$$
Diclazuril.cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  3  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (700)
1139

>  <Formula> (700)
C17H9Cl3N4O2

>  <MolWeight> (700)
407.63796

>  <Item Name> (700)
Diclazuril

>  <Catalog Number> (700)
S2028

>  <Synonyms> (700)
N/A

>  <Target> (700)
Antifection

>  <Form> (700)
Free Base

>  <URL> (700)
http://www.selleckchem.com/products/diclazuril.html

>  <CAS Number> (700)
101831-37-2

>  <ALogP> (700)
4.191

>  <HBA_Count> (700)
3

>  <HBD_Count> (700)
1

>  <Num_RotatableBonds> (700)
3

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/05111810312D

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.1504    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1504    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5753    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3629    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5711    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9960    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4166    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2042    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9917    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6248    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7835    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.2495    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4620    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    4.1940    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7631    4.1940    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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  8  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
 22 23  1  0  0  0  0
  1 24  1  0  0  0  0
 12 25  1  0  0  0  0
 23 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 23  1  0  0  0  0
M  END
>  <Mol_ID> (701)
1140

>  <Formula> (701)
C26H28Cl2F2N2

>  <MolWeight> (701)
477.4167264

>  <Item Name> (701)
Flunarizine 2HCl

>  <Catalog Number> (701)
S2030

>  <Synonyms> (701)
N/A

>  <Target> (701)
Calcium Channel

>  <Form> (701)
2HCl

>  <URL> (701)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

>  <CAS Number> (701)
30484-77-6

>  <ALogP> (701)
6.699

>  <HBA_Count> (701)
0

>  <HBD_Count> (701)
0

>  <Num_RotatableBonds> (701)
6

$$$$
Fenticonazole nitrate.cdx
csChFnd80/05111810312D

 34 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.9270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    5.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.7246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    1.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.3633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4660    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.1636    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.1636    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  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  3  1  0  0  0  0
  6 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  6  1  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
 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
  7 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  7  1  0  0  0  0
 10 29  1  0  0  0  0
 12 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (702)
1141

>  <Formula> (702)
C24H21Cl2N3O4S

>  <MolWeight> (702)
518.41224

>  <Item Name> (702)
Fenticonazole nitrate

>  <Catalog Number> (702)
S2031

>  <Synonyms> (702)
N/A

>  <Target> (702)
Antifection

>  <Form> (702)
Nitrate

>  <URL> (702)
http://www.selleckchem.com/products/fenticonazole-nitrate.html

>  <CAS Number> (702)
73151-29-8

>  <ALogP> (702)
5.176

>  <HBA_Count> (702)
2

>  <HBD_Count> (702)
0

>  <Num_RotatableBonds> (702)
8

$$$$
Rebamipide.cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 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    0.7000    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
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  2  6  2  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
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 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 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
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 25  1  1  0  0  0  0
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M  END
>  <Mol_ID> (703)
1142

>  <Formula> (703)
C19H15ClN2O4

>  <MolWeight> (703)
370.7864

>  <Item Name> (703)
Rebamipide

>  <Catalog Number> (703)
S2032

>  <Synonyms> (703)
N/A

>  <Target> (703)
Others

>  <Form> (703)
Free Base

>  <URL> (703)
http://www.selleckchem.com/products/rebamipide.html

>  <CAS Number> (703)
90098-04-7

>  <ALogP> (703)
2.606

>  <HBA_Count> (703)
3

>  <HBD_Count> (703)
2

>  <Num_RotatableBonds> (703)
5

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/05111810312D

 19 19  0  0  0  0  0  0  0  0999 V2000
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    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 Br  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 18  1  0  0  0  0
M  END
>  <Mol_ID> (704)
1143

>  <Formula> (704)
C14H21Br2ClN2

>  <MolWeight> (704)
412.59094

>  <Item Name> (704)
Bromhexine HCl

>  <Catalog Number> (704)
S2060

>  <Synonyms> (704)
N/A

>  <Target> (704)
Others

>  <Form> (704)
HCl

>  <URL> (704)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

>  <CAS Number> (704)
611-75-6

>  <ALogP> (704)
4.894

>  <HBA_Count> (704)
0

>  <HBD_Count> (704)
1

>  <Num_RotatableBonds> (704)
3

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/05111810312D

 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
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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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    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
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    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
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    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (705)
1144

>  <Formula> (705)
C24H36O5

>  <MolWeight> (705)
404.53964

>  <Item Name> (705)
Lovastatin (Mevacor)

>  <Catalog Number> (705)
S2061

>  <Synonyms> (705)
N/A

>  <Target> (705)
HMG-CoA Reductase

>  <Form> (705)
Free Base

>  <URL> (705)
http://www.selleckchem.com/products/lovastatin-mevacor.html

>  <CAS Number> (705)
75330-75-5

>  <ALogP> (705)
4.218

>  <HBA_Count> (705)
4

>  <HBD_Count> (705)
1

>  <Num_RotatableBonds> (705)
7

$$$$
Tiopronin.cdx
csChFnd80/05111810312D

 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
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    0.0000    2.1000    0.0000 O   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  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
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  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (706)
1145

>  <Formula> (706)
C5H9NO3S

>  <MolWeight> (706)
163.19486

>  <Item Name> (706)
Tiopronin (Thiola)

>  <Catalog Number> (706)
S2062

>  <Synonyms> (706)
N/A

>  <Target> (706)
ROS

>  <Form> (706)
Free Base

>  <URL> (706)
http://www.selleckchem.com/products/tiopronin-thiola.html

>  <CAS Number> (706)
1953-02-2

>  <ALogP> (706)
-0.362

>  <HBA_Count> (706)
2

>  <HBD_Count> (706)
1

>  <Num_RotatableBonds> (706)
3

$$$$
Balofloxacin.cdx
csChFnd80/05111810312D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    4.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (707)
1146

>  <Formula> (707)
C20H24FN3O4

>  <MolWeight> (707)
389.4206632

>  <Item Name> (707)
Balofloxacin

>  <Catalog Number> (707)
S2064

>  <Synonyms> (707)
N/A

>  <Target> (707)
Topoisomerase

>  <Form> (707)
Free Base

>  <URL> (707)
http://www.selleckchem.com/products/balofloxacin.html

>  <CAS Number> (707)
127294-70-6

>  <ALogP> (707)
-0.615

>  <HBA_Count> (707)
3

>  <HBD_Count> (707)
1

>  <Num_RotatableBonds> (707)
5

$$$$
Lafutidine.cdx
csChFnd80/05111810312D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (708)
1147

>  <Formula> (708)
C22H29N3O4S

>  <MolWeight> (708)
431.54836

>  <Item Name> (708)
Lafutidine

>  <Catalog Number> (708)
S2065

>  <Synonyms> (708)
N/A

>  <Target> (708)
Histamine Receptor

>  <Form> (708)
Free Base

>  <URL> (708)
http://www.selleckchem.com/products/lafutidine.html

>  <CAS Number> (708)
118288-08-7

>  <ALogP> (708)
1.987

>  <HBA_Count> (708)
5

>  <HBD_Count> (708)
1

>  <Num_RotatableBonds> (708)
11

$$$$
Moxonidine.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
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    4.8413    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    2.1028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    4.0646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    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  2  0  0  0  0
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 12  8  1  0  0  0  0
  2 13  1  0  0  0  0
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 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (709)
1148

>  <Formula> (709)
C9H12ClN5O

>  <MolWeight> (709)
241.67748

>  <Item Name> (709)
Moxonidine

>  <Catalog Number> (709)
S2066

>  <Synonyms> (709)
N/A

>  <Target> (709)
Others

>  <Form> (709)
Free Base

>  <URL> (709)
http://www.selleckchem.com/products/moxonidine.html

>  <CAS Number> (709)
75438-57-2

>  <ALogP> (709)
0.598

>  <HBA_Count> (709)
4

>  <HBD_Count> (709)
2

>  <Num_RotatableBonds> (709)
3

$$$$
Argatroban.cdx
csChFnd80/05111810312D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    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
    7.2536    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4618    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4618    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0949    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2536    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    7.6474    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
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  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
 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
  8 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
 18 21  2  0  0  0  0
 19 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 19  1  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 26  1  0  0  0  0
 28 31  1  0  0  0  0
 16 32  1  1  0  0  0
 14 33  1  6  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
  8 36  1  6  0  0  0
M  END
>  <Mol_ID> (710)
1149

>  <Formula> (710)
C23H36N6O5S

>  <MolWeight> (710)
508.63414

>  <Item Name> (710)
Argatroban

>  <Catalog Number> (710)
S2069

>  <Synonyms> (710)
N/A

>  <Target> (710)
Thrombin

>  <Form> (710)
Free Base

>  <URL> (710)
http://www.selleckchem.com/products/argatroban.html

>  <CAS Number> (710)
74863-84-6

>  <ALogP> (710)
1.266

>  <HBA_Count> (710)
4

>  <HBD_Count> (710)
4

>  <Num_RotatableBonds> (710)
10

$$$$
Mecarbinate.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    6.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    1.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5438    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 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
M  END
>  <Mol_ID> (711)
1150

>  <Formula> (711)
C13H15NO3

>  <MolWeight> (711)
233.2631

>  <Item Name> (711)
Mecarbinate

>  <Catalog Number> (711)
S2074

>  <Synonyms> (711)
N/A

>  <Target> (711)
Others

>  <Form> (711)
Free Base

>  <URL> (711)
http://www.selleckchem.com/products/mecarbinate.html

>  <CAS Number> (711)
15574-49-9

>  <ALogP> (711)
2.437

>  <HBA_Count> (711)
2

>  <HBD_Count> (711)
1

>  <Num_RotatableBonds> (711)
3

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/05111810312D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6697    4.4494    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    4.3762    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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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 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 19  1  0  0  0  0
 23 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (712)
1151

>  <Formula> (712)
C18H20ClN3O3S

>  <MolWeight> (712)
393.8877

>  <Item Name> (712)
Rosiglitazone HCl

>  <Catalog Number> (712)
S2075

>  <Synonyms> (712)
N/A

>  <Target> (712)
PPAR

>  <Form> (712)
HCl

>  <URL> (712)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

>  <CAS Number> (712)
302543-62-0

>  <ALogP> (712)
3.65

>  <HBA_Count> (712)
4

>  <HBD_Count> (712)
1

>  <Num_RotatableBonds> (712)
7

$$$$
Atorvastatin calcium.cdx
csChFnd80/05111810312D

 83 88  0  0  0  0  0  0  0  0999 V2000
   19.4186    4.8013    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   18.7029    6.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7909    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5719    9.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6598    9.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4408   11.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5288   12.1698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3098   13.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3978   14.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1788   15.8163    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   16.5881    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4692    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7762    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8489    8.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4662    8.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7299    9.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4901    7.0886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0901    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3901    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9902    5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (713)
1152

>  <Formula> (713)
C66H68CaF2N4O10

>  <MolWeight> (713)
1155.3417264

>  <Item Name> (713)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (713)
S2077

>  <Synonyms> (713)
N/A

>  <Target> (713)
HMG-CoA Reductase

>  <Form> (713)
Calcium

>  <URL> (713)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (713)
134523-03-8

>  <ALogP> (713)
8.163

>  <HBA_Count> (713)
2

>  <HBD_Count> (713)
6

>  <Num_RotatableBonds> (713)
24

$$$$
Famotidine.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (714)
1153

>  <Formula> (714)
C8H15N7O2S3

>  <MolWeight> (714)
337.4454

>  <Item Name> (714)
Famotidine (Pepcid)

>  <Catalog Number> (714)
S2078

>  <Synonyms> (714)
N/A

>  <Target> (714)
Histamine Receptor

>  <Form> (714)
Free Base

>  <URL> (714)
http://www.selleckchem.com/products/famotidine-pepcid.html

>  <CAS Number> (714)
76824-35-6

>  <ALogP> (714)
-1.328

>  <HBA_Count> (714)
3

>  <HBD_Count> (714)
4

>  <Num_RotatableBonds> (714)
9

$$$$
Moexipril hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (715)
1154

>  <Formula> (715)
C27H35ClN2O7

>  <MolWeight> (715)
535.029

>  <Item Name> (715)
Moexipril HCl

>  <Catalog Number> (715)
S2079

>  <Synonyms> (715)
N/A

>  <Target> (715)
RAAS

>  <Form> (715)
Hydrochloride

>  <URL> (715)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (715)
82586-52-5

>  <ALogP> (715)
1.005

>  <HBA_Count> (715)
6

>  <HBD_Count> (715)
1

>  <Num_RotatableBonds> (715)
12

$$$$
Cleviprex.cdx
csChFnd80/05111810312D

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   10.8825    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   13.3073    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0792    7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8646    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    7.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    6.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4428    5.5943    0.0000 Cl  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4 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 15  1  0  0  0  0
 15  9  1  0  0  0  0
 13 16  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
 11 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 21  2  0  0  0  0
 19 22  2  0  0  0  0
 15 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
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (716)
1155

>  <Formula> (716)
C21H23Cl2NO6

>  <MolWeight> (716)
456.31642

>  <Item Name> (716)
Clevidipine Butyrate

>  <Catalog Number> (716)
S2080

>  <Synonyms> (716)
N/A

>  <Target> (716)
Calcium Channel

>  <Form> (716)
Free Base

>  <URL> (716)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

>  <CAS Number> (716)
167221-71-8

>  <ALogP> (716)
4.145

>  <HBA_Count> (716)
6

>  <HBD_Count> (716)
1

>  <Num_RotatableBonds> (716)
10

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/05111810312D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4618    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1301    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  3 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  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (717)
1156

>  <Formula> (717)
C20H26ClNO2

>  <MolWeight> (717)
347.87894

>  <Item Name> (717)
Adiphenine HCl

>  <Catalog Number> (717)
S2082

>  <Synonyms> (717)
N/A

>  <Target> (717)
AChR

>  <Form> (717)
HCl

>  <URL> (717)
http://www.selleckchem.com/products/adiphenine-hcl.html

>  <CAS Number> (717)
50-42-0

>  <ALogP> (717)
4.433

>  <HBA_Count> (717)
2

>  <HBD_Count> (717)
0

>  <Num_RotatableBonds> (717)
9

$$$$
Ambrisentan.cdx
csChFnd80/05111810312D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2620    3.4951    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  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  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
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
  3 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 26  3  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (718)
1157

>  <Formula> (718)
C22H22N2O4

>  <MolWeight> (718)
378.42108

>  <Item Name> (718)
Ambrisentan

>  <Catalog Number> (718)
S2097

>  <Synonyms> (718)
N/A

>  <Target> (718)
Endothelin Receptor

>  <Form> (718)
Free Base

>  <URL> (718)
http://www.selleckchem.com/products/ambrisentan.html

>  <CAS Number> (718)
177036-94-1

>  <ALogP> (718)
3.659

>  <HBA_Count> (718)
5

>  <HBD_Count> (718)
0

>  <Num_RotatableBonds> (718)
7

$$$$
Bexarotene.cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.0927    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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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
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 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
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 13  4  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
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 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (719)
1158

>  <Formula> (719)
C24H28O2

>  <MolWeight> (719)
348.47792

>  <Item Name> (719)
Bexarotene

>  <Catalog Number> (719)
S2098

>  <Synonyms> (719)
N/A

>  <Target> (719)
Retinoid Receptor

>  <Form> (719)
Free Base

>  <URL> (719)
http://www.selleckchem.com/products/bexarotene.html

>  <CAS Number> (719)
153559-49-0

>  <ALogP> (719)
6.405

>  <HBA_Count> (719)
1

>  <HBD_Count> (719)
0

>  <Num_RotatableBonds> (719)
3

$$$$
Temocapril hydrochloride.cdx
csChFnd80/05111810312D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.7372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
M  END
>  <Mol_ID> (720)
1159

>  <Formula> (720)
C23H29ClN2O5S2

>  <MolWeight> (720)
513.06976

>  <Item Name> (720)
Temocapril HCl

>  <Catalog Number> (720)
S2099

>  <Synonyms> (720)
N/A

>  <Target> (720)
RAAS

>  <Form> (720)
Hydrochloride

>  <URL> (720)
http://www.selleckchem.com/products/temocapril-hcl.html

>  <CAS Number> (720)
110221-44-8

>  <ALogP> (720)
0.787

>  <HBA_Count> (720)
4

>  <HBD_Count> (720)
1

>  <Num_RotatableBonds> (720)
11

$$$$
Gabexate mesylate.cdx
csChFnd80/05111810312D

 28 27  0  0  0  0  0  0  0  0999 V2000
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   10.9161    6.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5619    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 16 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (721)
1160

>  <Formula> (721)
C17H27N3O7S

>  <MolWeight> (721)
417.47718

>  <Item Name> (721)
Gabexate mesylate

>  <Catalog Number> (721)
S2101

>  <Synonyms> (721)
N/A

>  <Target> (721)
Proteasome

>  <Form> (721)
Mesylate

>  <URL> (721)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (721)
56974-61-9

>  <ALogP> (721)
1.774

>  <HBA_Count> (721)
4

>  <HBD_Count> (721)
2

>  <Num_RotatableBonds> (721)
12

$$$$
Rasagiline mesylate.cdx
csChFnd80/05111810312D

 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
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    3.7564    2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4291    1.7646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (722)
1161

>  <Formula> (722)
C13H17NO3S

>  <MolWeight> (722)
267.34398

>  <Item Name> (722)
Rasagiline mesylate

>  <Catalog Number> (722)
S2102

>  <Synonyms> (722)
N/A

>  <Target> (722)
MAO

>  <Form> (722)
Mesylate

>  <URL> (722)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (722)
161735-79-1

>  <ALogP> (722)
2.705

>  <HBA_Count> (722)
0

>  <HBD_Count> (722)
1

>  <Num_RotatableBonds> (722)
2

$$$$
Flunixin meglumine.cdx
csChFnd80/05111810312D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.5000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   11.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    7.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
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 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 12 21  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
>  <Mol_ID> (723)
1162

>  <Formula> (723)
C21H28F3N3O7

>  <MolWeight> (723)
491.4581296

>  <Item Name> (723)
Flunixin meglumin

>  <Catalog Number> (723)
S2108

>  <Synonyms> (723)
N/A

>  <Target> (723)
COX

>  <Form> (723)
Meglumin

>  <URL> (723)
http://www.selleckchem.com/products/flunixin-meglumin.html

>  <CAS Number> (723)
42461-84-7

>  <ALogP> (723)
-1.676

>  <HBA_Count> (723)
2

>  <HBD_Count> (723)
7

>  <Num_RotatableBonds> (723)
10

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/05111810312D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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  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
 31 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
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (724)
1163

>  <Formula> (724)
C31H45ClN2O5S

>  <MolWeight> (724)
593.2174

>  <Item Name> (724)
Dronedarone HCl (Multaq)

>  <Catalog Number> (724)
S2114

>  <Synonyms> (724)
N/A

>  <Target> (724)
Potassium Channel,Sodium 

>  <Form> (724)
HCl

>  <URL> (724)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

>  <CAS Number> (724)
141625-93-6

>  <ALogP> (724)
7.397

>  <HBA_Count> (724)
5

>  <HBD_Count> (724)
1

>  <Num_RotatableBonds> (724)
18

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/05111810312D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8455    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2643    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6021    4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1135    5.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4135    6.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0292    6.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9527    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9790    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3168    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6283    3.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4829    5.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6293    7.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3503    7.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8375    7.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6012    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
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  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
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 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  4  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  8 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
 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  1  0  0  0  0
 30 23  1  0  0  0  0
 25 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 26  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 28  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
>  <Mol_ID> (725)
1164

>  <Formula> (725)
C32H27ClN4O2

>  <MolWeight> (725)
535.03538

>  <Item Name> (725)
Conivaptan HCl (Vaprisol)

>  <Catalog Number> (725)
S2116

>  <Synonyms> (725)
N/A

>  <Target> (725)
Vasopressin Receptor

>  <Form> (725)
HCl

>  <URL> (725)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

>  <CAS Number> (725)
168626-94-6

>  <ALogP> (725)
5.68

>  <HBA_Count> (725)
3

>  <HBD_Count> (725)
2

>  <Num_RotatableBonds> (725)
4

$$$$

csChFnd80/05111810312D

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   13.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   14.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1722    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9688    8.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1812    7.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8812    8.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4812    6.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3936    7.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434    9.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.4558    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6682    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8807    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434   11.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931    9.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5180    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5180   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7304   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7304   13.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9428   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9428   15.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  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
 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
 17 25  1  0  0  0  0
 15 17  1  0  0  0  0
  9 12  1  0  0  0  0
  5  6  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
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 35 36  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  2  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
 46 50  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 51 52  1  0  0  0  0
 59 60  1  0  0  0  0
 51 59  1  0  0  0  0
 49 51  1  0  0  0  0
 43 46  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (726)
1165

>  <Formula> (726)
C44H76N4O10S2

>  <MolWeight> (726)
885.22504

>  <Item Name> (726)
Ibutilide fumarate

>  <Catalog Number> (726)
S2118

>  <Synonyms> (726)
N/A

>  <Target> (726)
Sodium Channel

>  <Form> (726)
Fumarate

>  <URL> (726)
http://www.selleckchem.com/products/ibutilide-fumarate.html

>  <CAS Number> (726)
122647-32-9

>  <ALogP> (726)
1.954

>  <HBA_Count> (726)
6

>  <HBD_Count> (726)
4

>  <Num_RotatableBonds> (726)
30

$$$$
LORELCO (probucol).cdx
csChFnd80/05111810312D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9617    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718    3.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    4.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    4.0475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6006    6.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    7.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    7.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0240    2.6006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0105    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1880    4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1780    3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8156    2.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4633    2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8357    4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8021    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1497    1.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4410    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7921    0.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5626    7.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9114    7.4492    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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  1 12  1  0  0  0  0
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  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
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 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
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 24 26  1  0  0  0  0
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 29 30  1  0  0  0  0
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 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (727)
1166

>  <Formula> (727)
C31H48O2S2

>  <MolWeight> (727)
516.84162

>  <Item Name> (727)
Probucol

>  <Catalog Number> (727)
S2119

>  <Synonyms> (727)
N/A

>  <Target> (727)
Others

>  <Form> (727)
Free Base

>  <URL> (727)
http://www.selleckchem.com/products/probucol.html

>  <CAS Number> (727)
23288-49-5

>  <ALogP> (727)
9.779

>  <HBA_Count> (727)
0

>  <HBD_Count> (727)
2

>  <Num_RotatableBonds> (727)
8

$$$$
Licofelone.cdx
csChFnd80/05111810312D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.5212    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4859    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0212    3.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0212    5.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6212    5.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1163    4.6278    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  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
  4 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  7 17  2  0  0  0  0
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 18 19  2  0  0  0  0
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 21  7  1  0  0  0  0
  2 22  2  0  0  0  0
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 25 26  2  0  0  0  0
 26  2  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (728)
1168

>  <Formula> (728)
C23H22ClNO2

>  <MolWeight> (728)
379.87928

>  <Item Name> (728)
Licofelone

>  <Catalog Number> (728)
S2121

>  <Synonyms> (728)
N/A

>  <Target> (728)
COX

>  <Form> (728)
Free Base

>  <URL> (728)
http://www.selleckchem.com/products/licofelone.html

>  <CAS Number> (728)
156897-06-2

>  <ALogP> (728)
5.78

>  <HBA_Count> (728)
1

>  <HBD_Count> (728)
0

>  <Num_RotatableBonds> (728)
4

$$$$
Levosimendan.cdx
csChFnd80/05111810312D

 21 22  0  0  0  0  0  0  0  0999 V2000
   12.6000    4.8497    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
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    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
  1  4  3  0  0  0  0
  3  5  3  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 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
 14 19  2  0  0  0  0
 17 20  2  0  0  0  0
 15 21  1  6  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (729)
1169

>  <Formula> (729)
C14H12N6O

>  <MolWeight> (729)
280.28468

>  <Item Name> (729)
Levosimendan

>  <Catalog Number> (729)
S2446

>  <Synonyms> (729)
N/A

>  <Target> (729)
Calcium Channel

>  <Form> (729)
Free Base

>  <URL> (729)
http://www.selleckchem.com/products/levosimendan.html

>  <CAS Number> (729)
141505-33-1

>  <ALogP> (729)
1.486

>  <HBA_Count> (729)
3

>  <HBD_Count> (729)
2

>  <Num_RotatableBonds> (729)
3

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/05111810312D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1455    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    3.5837    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
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (730)
1170

>  <Formula> (730)
C24H30F2O6

>  <MolWeight> (730)
452.4882064

>  <Item Name> (730)
Fluocinolone acetonide (Flucort-N)

>  <Catalog Number> (730)
S2470

>  <Synonyms> (730)
Flucort-N

>  <Target> (730)
Glucocorticoid Receptor

>  <Form> (730)
Free Base

>  <URL> (730)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

>  <CAS Number> (730)
67-73-2

>  <ALogP> (730)
0.995

>  <HBA_Count> (730)
4

>  <HBD_Count> (730)
2

>  <Num_RotatableBonds> (730)
2

$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/05111810312D

 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
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    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (731)
1171

>  <Formula> (731)
C18H23Cl2NO

>  <MolWeight> (731)
340.28732

>  <Item Name> (731)
Phenoxybenzamine HCl

>  <Catalog Number> (731)
S2499

>  <Synonyms> (731)
N/A

>  <Target> (731)
Androgen Receptor

>  <Form> (731)
HCl

>  <URL> (731)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

>  <CAS Number> (731)
63-92-3

>  <ALogP> (731)
4.96

>  <HBA_Count> (731)
1

>  <HBD_Count> (731)
0

>  <Num_RotatableBonds> (731)
8

$$$$
Roxithromycin.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (732)
1172

>  <Formula> (732)
C41H76N2O15

>  <MolWeight> (732)
837.04654

>  <Item Name> (732)
Roxithromycin (Roxl-150)

>  <Catalog Number> (732)
S2506

>  <Synonyms> (732)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (732)
Antifection

>  <Form> (732)
Free Base

>  <URL> (732)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

>  <CAS Number> (732)
80214-83-1

>  <ALogP> (732)
1.619

>  <HBA_Count> (732)
11

>  <HBD_Count> (732)
3

>  <Num_RotatableBonds> (732)
13

$$$$
Tenoxicam.cdx
csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (733)
1173

>  <Formula> (733)
C13H11N3O4S2

>  <MolWeight> (733)
337.37414

>  <Item Name> (733)
Tenoxicam(Mobiflex)

>  <Catalog Number> (733)
S2512

>  <Synonyms> (733)
Mobiflex

>  <Target> (733)
COX

>  <Form> (733)
Free Base

>  <URL> (733)
http://www.selleckchem.com/products/Tenoxicam(Mobiflex).html

>  <CAS Number> (733)
59804-37-4

>  <ALogP> (733)
0.454

>  <HBA_Count> (733)
4

>  <HBD_Count> (733)
2

>  <Num_RotatableBonds> (733)
2

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (734)
1174

>  <Formula> (734)
C16H25ClN2

>  <MolWeight> (734)
280.8361

>  <Item Name> (734)
Xylometazoline HCl

>  <Catalog Number> (734)
S2576

>  <Synonyms> (734)
N/A

>  <Target> (734)
Adrenergic Receptor

>  <Form> (734)
HCl

>  <URL> (734)
http://www.selleckchem.com/products/xylometazoline-hcl.html

>  <CAS Number> (734)
1218-35-5

>  <ALogP> (734)
3.906

>  <HBA_Count> (734)
1

>  <HBD_Count> (734)
1

>  <Num_RotatableBonds> (734)
3

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/05111810312D

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  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
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 10 11  2  0  0  0  0
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 15 10  1  0  0  0  0
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 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
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 23 24  2  0  0  0  0
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  8  9  3  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (735)
1175

>  <Formula> (735)
C19H19N3O6

>  <MolWeight> (735)
385.37066

>  <Item Name> (735)
Nilvadipine (ARC029)

>  <Catalog Number> (735)
S2721

>  <Synonyms> (735)
N/A

>  <Target> (735)
Calcium Channel

>  <Form> (735)
Free Base

>  <URL> (735)
http://www.selleckchem.com/products/nilvadipine-arc029.html

>  <CAS Number> (735)
75530-68-6

>  <ALogP> (735)
2.087

>  <HBA_Count> (735)
4

>  <HBD_Count> (735)
1

>  <Num_RotatableBonds> (735)
7

$$$$
Carbazochrome sodium sulfonate.cdx
csChFnd80/05111810312D

 21 21  0  0  0  0  0  0  0  0999 V2000
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    9.4290    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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
   10.8290    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2290    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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 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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  2 10  1  0  0  0  0
  7 15  2  0  0  0  0
  1 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 19  1  0  0  0  0
  6 17  2  0  0  0  0
M  END
>  <Mol_ID> (736)
1176

>  <Formula> (736)
C10H11N4NaO5S

>  <MolWeight> (736)
322.27291

>  <Item Name> (736)
Carbazochrome sodium sulfonate

>  <Catalog Number> (736)
S3000

>  <Synonyms> (736)
N/A

>  <Target> (736)
Others

>  <Form> (736)
Sodium

>  <URL> (736)
http://www.selleckchem.com/products/carbazochrome-sodium-sulfonate.html

>  <CAS Number> (736)
51460-26-5

>  <ALogP> (736)
-3.186

>  <HBA_Count> (736)
3

>  <HBD_Count> (736)
2

>  <Num_RotatableBonds> (736)
2

$$$$
RELENZA (zanamivir).cdx
csChFnd80/05111810312D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.2049    3.6415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6097    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2049    6.0748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5024    4.8582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4122    3.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5049    7.2873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2049    8.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    7.2873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9073    7.2915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  3  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  1  0  0  0
 10 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
  6 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  1 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  5 24  1  1  0  0  0
M  END
>  <Mol_ID> (737)
1177

>  <Formula> (737)
C12H20N4O7

>  <MolWeight> (737)
332.3098

>  <Item Name> (737)
Zanamivir (Relenza)

>  <Catalog Number> (737)
S3007

>  <Synonyms> (737)
139110-80-8

>  <Target> (737)
Antifection

>  <Form> (737)
Free Base

>  <URL> (737)
http://www.selleckchem.com/products/zanamivir-relenza.html

>  <CAS Number> (737)
139110-80-8

>  <ALogP> (737)
-3.395

>  <HBA_Count> (737)
3

>  <HBD_Count> (737)
6

>  <Num_RotatableBonds> (737)
7

$$$$
Zaltoprofen.cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.8452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6765    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    5.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.4702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.0643    2.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (738)
1178

>  <Formula> (738)
C17H14O3S

>  <MolWeight> (738)
298.35626

>  <Item Name> (738)
Zaltoprofen

>  <Catalog Number> (738)
S3008

>  <Synonyms> (738)
N/A

>  <Target> (738)
COX

>  <Form> (738)
Free Base

>  <URL> (738)
http://www.selleckchem.com/products/zaltoprofen.html

>  <CAS Number> (738)
74711-43-6

>  <ALogP> (738)
3.684

>  <HBA_Count> (738)
2

>  <HBD_Count> (738)
0

>  <Num_RotatableBonds> (738)
2

$$$$
aspirin.cdx
csChFnd80/05111810312D

 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
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  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> (739)
1179

>  <Formula> (739)
C9H8O4

>  <MolWeight> (739)
180.15742

>  <Item Name> (739)
Aspirin (Acetylsalicylic acid)

>  <Catalog Number> (739)
S3017

>  <Synonyms> (739)
N/A

>  <Target> (739)
COX

>  <Form> (739)
Free Base

>  <URL> (739)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

>  <CAS Number> (739)
50-78-2

>  <ALogP> (739)
1.227

>  <HBA_Count> (739)
3

>  <HBD_Count> (739)
0

>  <Num_RotatableBonds> (739)
3

$$$$
Niflumic acid.cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (740)
1180

>  <Formula> (740)
C13H9F3N2O2

>  <MolWeight> (740)
282.2179696

>  <Item Name> (740)
Niflumic acid

>  <Catalog Number> (740)
S3018

>  <Synonyms> (740)
N/A

>  <Target> (740)
GABA Receptor

>  <Form> (740)
Free Base

>  <URL> (740)
http://www.selleckchem.com/products/niflumic-acid.html

>  <CAS Number> (740)
4394-00-7

>  <ALogP> (740)
3.34

>  <HBA_Count> (740)
2

>  <HBD_Count> (740)
1

>  <Num_RotatableBonds> (740)
4

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/05111810312D

 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
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    4.8455    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6577    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    2.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  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
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 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> (741)
1183

>  <Formula> (741)
C25H35N3O6S

>  <MolWeight> (741)
505.6269

>  <Item Name> (741)
Amprenavir (Agenerase)

>  <Catalog Number> (741)
S1639

>  <Synonyms> (741)
Agenerase

>  <Target> (741)
HIV Protease

>  <Form> (741)
Free Base

>  <URL> (741)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (741)
161814-49-9

>  <ALogP> (741)
2.429

>  <HBA_Count> (741)
5

>  <HBD_Count> (741)
3

>  <Num_RotatableBonds> (741)
12

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/05111810312D

 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
    2.1544    4.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4859    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3088    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    6.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4859    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1147    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0230    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6230    5.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5354    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6606    6.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506    7.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    9.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9359    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9460    8.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083    7.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7521    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254    2.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1727    4.1927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8100    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5976    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1804    3.9423    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  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  1  9  1  1  0  0  0
  2 10  1  1  0  0  0
  3 11  1  1  0  0  0
  3 12  1  6  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  1  0  0  0
 16 18  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 19 32  1  6  0  0  0
 19 33  1  1  0  0  0
 27 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
 38 41  1  0  0  0  0
 34 42  2  0  0  0  0
 34 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (742)
1184

>  <Formula> (742)
C29H43N3O8S

>  <MolWeight> (742)
593.73202

>  <Item Name> (742)
Darunavir Ethanolate (Prezista)

>  <Catalog Number> (742)
S1620

>  <Synonyms> (742)
Prezista, TMC114

>  <Target> (742)
HIV Protease

>  <Form> (742)
Ethanolate

>  <URL> (742)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

>  <CAS Number> (742)
635728-49-3

>  <ALogP> (742)
2.622

>  <HBA_Count> (742)
6

>  <HBD_Count> (742)
4

>  <Num_RotatableBonds> (742)
12

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/05111810312D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5098    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
    8.4955    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (743)
1185

>  <Formula> (743)
C16H27ClN2O3

>  <MolWeight> (743)
330.85018

>  <Item Name> (743)
Proparacaine HCl

>  <Catalog Number> (743)
S1828

>  <Synonyms> (743)
N/A

>  <Target> (743)
Sodium Channel

>  <Form> (743)
Hydrochloride

>  <URL> (743)
http://www.selleckchem.com/products/proparacaine-hcl.html

>  <CAS Number> (743)
5875-06-9

>  <ALogP> (743)
3.013

>  <HBA_Count> (743)
3

>  <HBD_Count> (743)
1

>  <Num_RotatableBonds> (743)
10

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/05111810312D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (744)
1186

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Sulfasalazine (Azulfidine)

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Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (744)
COX,NF-¦ÊB

>  <Form> (744)
Free Base

>  <URL> (744)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

>  <CAS Number> (744)
599-79-1

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3.463

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6

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6

$$$$
ACY-1215.cdx
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>  <Mol_ID> (745)
1188

>  <Formula> (745)
C24H27N5O3

>  <MolWeight> (745)
433.50288

>  <Item Name> (745)
ACY-1215

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S8001

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N/A

>  <Target> (745)
HDAC

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Free Base

>  <URL> (745)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

>  <CAS Number> (745)
1316214-52-4

>  <ALogP> (745)
3.917

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4

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2

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11

$$$$
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csChFnd80/05111810312D

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1189

>  <Formula> (746)
C31H36F6N6O2

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638.6469592

>  <Item Name> (746)
Evacetrapib (LY2484595)

>  <Catalog Number> (746)
S2925

>  <Synonyms> (746)
N/A

>  <Target> (746)
CETP

>  <Form> (746)
Free Base

>  <URL> (746)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

>  <CAS Number> (746)
1186486-62-3

>  <ALogP> (746)
8.617

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4

>  <HBD_Count> (746)
0

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9

$$$$

csChFnd80/05111810312D

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1199

>  <Formula> (747)
C22H23ClKN6O

>  <MolWeight> (747)
462.00892

>  <Item Name> (747)
Losartan potassium

>  <Catalog Number> (747)
S1359

>  <Synonyms> (747)
Cozaar

>  <Target> (747)
RAAS

>  <Form> (747)
Potassium salt

>  <URL> (747)
http://www.selleckchem.com/products/losartan-potassium.html

>  <CAS Number> (747)
124750-99-8

>  <ALogP> (747)
4.241

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4

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2

>  <Num_RotatableBonds> (747)
8

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/05111810312D

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1200

>  <Formula> (748)
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>  <MolWeight> (748)
392.3997864

>  <Item Name> (748)
Sparfloxacin

>  <Catalog Number> (748)
S1884

>  <Synonyms> (748)
N/A

>  <Target> (748)
Antifection

>  <Form> (748)
Free Base

>  <URL> (748)
http://www.selleckchem.com/products/sparfloxacin.html

>  <CAS Number> (748)
110871-86-8

>  <ALogP> (748)
-1.056

>  <HBA_Count> (748)
2

>  <HBD_Count> (748)
2

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3

$$$$
Tolnaftate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (749)
1201

>  <Formula> (749)
C19H17NOS

>  <MolWeight> (749)
307.40938

>  <Item Name> (749)
Tolnaftate

>  <Catalog Number> (749)
S2058

>  <Synonyms> (749)
N/A

>  <Target> (749)
Antifection

>  <Form> (749)
Free Base

>  <URL> (749)
http://www.selleckchem.com/products/tolnaftate.html

>  <CAS Number> (749)
2398-96-1

>  <ALogP> (749)
6.289

>  <HBA_Count> (749)
1

>  <HBD_Count> (749)
0

>  <Num_RotatableBonds> (749)
4

$$$$
Arecoline hydrobromide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (750)
1202

>  <Formula> (750)
C8H14BrNO2

>  <MolWeight> (750)
236.10626

>  <Item Name> (750)
Arecoline HBr

>  <Catalog Number> (750)
S2614

>  <Synonyms> (750)
N/A

>  <Target> (750)
AChR

>  <Form> (750)
HBr

>  <URL> (750)
http://www.selleckchem.com/products/arecoline.html

>  <CAS Number> (750)
300-08-3

>  <ALogP> (750)
1.234

>  <HBA_Count> (750)
2

>  <HBD_Count> (750)
0

>  <Num_RotatableBonds> (750)
2

$$$$
OSI-906.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (751)
1204

>  <Formula> (751)
C26H23N5O

>  <MolWeight> (751)
421.49372

>  <Item Name> (751)
OSI-906 (Linsitinib)

>  <Catalog Number> (751)
S1091

>  <Synonyms> (751)
N/A

>  <Target> (751)
IGF-1R

>  <Form> (751)
Free Base

>  <URL> (751)
http://www.selleckchem.com/products/OSI-906.html

>  <CAS Number> (751)
867160-71-2

>  <ALogP> (751)
3.757

>  <HBA_Count> (751)
3

>  <HBD_Count> (751)
1

>  <Num_RotatableBonds> (751)
3

$$$$
aicar.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (752)
1205

>  <Formula> (752)
C9H14N4O5

>  <MolWeight> (752)
258.23126

>  <Item Name> (752)
AICAR (Acadesine)

>  <Catalog Number> (752)
S1802

>  <Synonyms> (752)
AICAR, AICA-riboside

>  <Target> (752)
AMPK

>  <Form> (752)
Free Base

>  <URL> (752)
http://www.selleckchem.com/products/Acadesine.html

>  <CAS Number> (752)
2627-69-2

>  <ALogP> (752)
-2.913

>  <HBA_Count> (752)
3

>  <HBD_Count> (752)
5

>  <Num_RotatableBonds> (752)
3

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (753)
1207

>  <Formula> (753)
C40H53N7O5S2

>  <MolWeight> (753)
776.02272

>  <Item Name> (753)
Cobicistat (GS-9350)

>  <Catalog Number> (753)
S2900

>  <Synonyms> (753)
N/A

>  <Target> (753)
P450 (e.g. CYP17)

>  <Form> (753)
Free Base

>  <URL> (753)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

>  <CAS Number> (753)
1004316-88-4

>  <ALogP> (753)
4.765

>  <HBA_Count> (753)
7

>  <HBD_Count> (753)
3

>  <Num_RotatableBonds> (753)
20

$$$$
TAK-438.cdx
csChFnd80/05111810312D

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    7.6621    1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0805    1.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (754)
1210

>  <Formula> (754)
C21H20FN3O6S

>  <MolWeight> (754)
461.4634032

>  <Item Name> (754)
Vonoprazan Fumarate (TAK-438)

>  <Catalog Number> (754)
S8016

>  <Synonyms> (754)
N/A

>  <Target> (754)
Potassium Channel

>  <Form> (754)
Fumarate

>  <URL> (754)
http://www.selleckchem.com/products/tak-438.html

>  <CAS Number> (754)
1260141-27-2

>  <ALogP> (754)
0.017

>  <HBA_Count> (754)
5

>  <HBD_Count> (754)
1

>  <Num_RotatableBonds> (754)
7

$$$$
Pergolide mesylate salt.cdx
csChFnd80/05111810312D

 29 31  0  0  0  0  0  0  0  0999 V2000
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    0.0000    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    5.5839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 26 28  2  0  0  0  0
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M  END
>  <Mol_ID> (755)
1211

>  <Formula> (755)
C20H30N2O3S2

>  <MolWeight> (755)
410.5938

>  <Item Name> (755)
Pergolide mesylate

>  <Catalog Number> (755)
S4000

>  <Synonyms> (755)
N/A

>  <Target> (755)
Dopamine Receptor

>  <Form> (755)
Mesylate

>  <URL> (755)
http://www.selleckchem.com/products/Pergolide-mesylate.html

>  <CAS Number> (755)
66104-23-2

>  <ALogP> (755)
3.696

>  <HBA_Count> (755)
0

>  <HBD_Count> (755)
1

>  <Num_RotatableBonds> (755)
4

$$$$
Lu AA21004(vortioxetine).cdx
csChFnd80/05111810312D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (756)
1213

>  <Formula> (756)
C18H23BrN2S

>  <MolWeight> (756)
379.35762

>  <Item Name> (756)
Vortioxetine (Lu AA21004) hydrobromide

>  <Catalog Number> (756)
S8021

>  <Synonyms> (756)
N/A

>  <Target> (756)
5-HT Receptor

>  <Form> (756)
Hydrobromide

>  <URL> (756)
http://www.selleckchem.com/products/vortioxetine-lu-aa21004-hydrobromide.html

>  <CAS Number> (756)
960203-27-4

>  <ALogP> (756)
4.995

>  <HBA_Count> (756)
0

>  <HBD_Count> (756)
1

>  <Num_RotatableBonds> (756)
3

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (757)
1219

>  <Formula> (757)
C32H30FN3O10

>  <MolWeight> (757)
635.5931032

>  <Item Name> (757)
Cabozantinib malate

>  <Catalog Number> (757)
S4001

>  <Synonyms> (757)
N/A

>  <Target> (757)
VEGFR

>  <Form> (757)
Malate

>  <URL> (757)
http://www.selleckchem.com/products/cabozantinib-malate.html

>  <CAS Number> (757)
1140909-48-3

>  <ALogP> (757)
3.331

>  <HBA_Count> (757)
8

>  <HBD_Count> (757)
3

>  <Num_RotatableBonds> (757)
11

$$$$
acebutolol hydrochloride.cdx
csChFnd80/05111810312D

 25 24  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (758)
1225

>  <Formula> (758)
C18H29ClN2O4

>  <MolWeight> (758)
372.88686

>  <Item Name> (758)
Acebutolol HCl

>  <Catalog Number> (758)
S4010

>  <Synonyms> (758)
N/A

>  <Target> (758)
Adrenergic Receptor

>  <Form> (758)
Hydrochloride

>  <URL> (758)
http://www.selleckchem.com/products/acebutolol-hcl.html

>  <CAS Number> (758)
34381-68-5

>  <ALogP> (758)
1.997

>  <HBA_Count> (758)
3

>  <HBD_Count> (758)
3

>  <Num_RotatableBonds> (758)
10

$$$$
Ampiroxicam.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (759)
1226

>  <Formula> (759)
C20H21N3O7S

>  <MolWeight> (759)
447.46164

>  <Item Name> (759)
Ampiroxicam

>  <Catalog Number> (759)
S4011

>  <Synonyms> (759)
N/A

>  <Target> (759)
COX

>  <Form> (759)
Free Base

>  <URL> (759)
http://www.selleckchem.com/products/ampiroxicam.html

>  <CAS Number> (759)
99464-64-9

>  <ALogP> (759)
1.718

>  <HBA_Count> (759)
8

>  <HBD_Count> (759)
1

>  <Num_RotatableBonds> (759)
8

$$$$
Lithocholic acid.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (760)
1227

>  <Formula> (760)
C24H40O3

>  <MolWeight> (760)
376.5726

>  <Item Name> (760)
Lithocholic acid

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S4003

>  <Synonyms> (760)
N/A

>  <Target> (760)
FXR

>  <Form> (760)
Free Base

>  <URL> (760)
http://www.selleckchem.com/products/lithocholic-acid.html

>  <CAS Number> (760)
434-13-9

>  <ALogP> (760)
5.184

>  <HBA_Count> (760)
1

>  <HBD_Count> (760)
1

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4

$$$$
Mirabegron.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (761)
1228

>  <Formula> (761)
C21H24N4O2S

>  <MolWeight> (761)
396.50586

>  <Item Name> (761)
Mirabegron (YM178)

>  <Catalog Number> (761)
S4009

>  <Synonyms> (761)
N/A

>  <Target> (761)
Adrenergic Receptor

>  <Form> (761)
Free Base

>  <URL> (761)
http://www.selleckchem.com/products/mirabegron-ym178.html

>  <CAS Number> (761)
223673-61-8

>  <ALogP> (761)
2.26

>  <HBA_Count> (761)
2

>  <HBD_Count> (761)
4

>  <Num_RotatableBonds> (761)
9

$$$$
Allylthiourea.cdx
csChFnd80/05111810312D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (762)
1230

>  <Formula> (762)
C4H8N2S

>  <MolWeight> (762)
116.18472

>  <Item Name> (762)
Allylthiourea

>  <Catalog Number> (762)
S4017

>  <Synonyms> (762)
N/A

>  <Target> (762)
Others

>  <Form> (762)
Free Base

>  <URL> (762)
http://www.selleckchem.com/products/allylthiourea.html

>  <CAS Number> (762)
109-57-9

>  <ALogP> (762)
0.842

>  <HBA_Count> (762)
0

>  <HBD_Count> (762)
2

>  <Num_RotatableBonds> (762)
3

$$$$
Hyoscyamine (L).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (763)
1231

>  <Formula> (763)
C17H23NO3

>  <MolWeight> (763)
289.36942

>  <Item Name> (763)
Hyoscyamine (Daturine)

>  <Catalog Number> (763)
S4014

>  <Synonyms> (763)
N/A

>  <Target> (763)
AChR

>  <Form> (763)
Free Base

>  <URL> (763)
http://www.selleckchem.com/products/hyoscyamine-daturine.html

>  <CAS Number> (763)
101-31-5

>  <ALogP> (763)
1.721

>  <HBA_Count> (763)
2

>  <HBD_Count> (763)
1

>  <Num_RotatableBonds> (763)
5

$$$$
IPI-145.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (764)
1232

>  <Formula> (764)
C22H17ClN6O

>  <MolWeight> (764)
416.86298

>  <Item Name> (764)
Duvelisib (IPI-145, INK1197)

>  <Catalog Number> (764)
S7028

>  <Synonyms> (764)
N/A

>  <Target> (764)
PI3K

>  <Form> (764)
Free Base

>  <URL> (764)
http://www.selleckchem.com/products/ipi-145-ink1197.html

>  <CAS Number> (764)
1201438-56-3

>  <ALogP> (764)
3.648

>  <HBA_Count> (764)
4

>  <HBD_Count> (764)
2

>  <Num_RotatableBonds> (764)
4

$$$$
Avanafil.cdx
csChFnd80/05111810312D

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    2.4241    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    4.9025    0.0000 Cl  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
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 17  1  1  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  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
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
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 26 30  1  0  0  0  0
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 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (765)
1235

>  <Formula> (765)
C23H26ClN7O3

>  <MolWeight> (765)
483.95064

>  <Item Name> (765)
Avanafil

>  <Catalog Number> (765)
S4019

>  <Synonyms> (765)
N/A

>  <Target> (765)
PDE

>  <Form> (765)
Free Base

>  <URL> (765)
http://www.selleckchem.com/products/avanafil.html

>  <CAS Number> (765)
330784-47-9

>  <ALogP> (765)
2.165

>  <HBA_Count> (765)
6

>  <HBD_Count> (765)
3

>  <Num_RotatableBonds> (765)
9

$$$$
BENEMID (probenecid).cdx
csChFnd80/05111810312D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (766)
1237

>  <Formula> (766)
C13H19NO4S

>  <MolWeight> (766)
285.35926

>  <Item Name> (766)
Probenecid (Benemid)

>  <Catalog Number> (766)
S4022

>  <Synonyms> (766)
Probalan

>  <Target> (766)
TRPV

>  <Form> (766)
Free Base

>  <URL> (766)
http://www.selleckchem.com/products/probenecid-benemid.html

>  <CAS Number> (766)
57-66-9

>  <ALogP> (766)
2.321

>  <HBA_Count> (766)
3

>  <HBD_Count> (766)
0

>  <Num_RotatableBonds> (766)
7

$$$$
procaine hydrochloride.cdx
csChFnd80/05111810312D

 18 17  0  0  0  0  0  0  0  0999 V2000
    3.6372    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
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 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (767)
1238

>  <Formula> (767)
C13H21ClN2O2

>  <MolWeight> (767)
272.77104

>  <Item Name> (767)
Procaine (Novocaine) HCl

>  <Catalog Number> (767)
S4023

>  <Synonyms> (767)
N/A

>  <Target> (767)
Sodium Channel

>  <Form> (767)
HCl

>  <URL> (767)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

>  <CAS Number> (767)
51-05-8

>  <ALogP> (767)
2.157

>  <HBA_Count> (767)
2

>  <HBD_Count> (767)
1

>  <Num_RotatableBonds> (767)
7

$$$$
Sodium picosulfate.cdx
csChFnd80/05111810312D

 31 31  0  0  0  0  0  0  0  0999 V2000
    8.2605    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6854    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4729    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1103    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3227    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4983    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.0227    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6227    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5351    1.9124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.5122    3.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4127    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
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 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 15 19  2  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
M  END
>  <Mol_ID> (768)
1239

>  <Formula> (768)
C18H13NNa2O8S2

>  <MolWeight> (768)
481.40726

>  <Item Name> (768)
Sodium Picosulfate

>  <Catalog Number> (768)
S4020

>  <Synonyms> (768)
Sodium Picosulphate

>  <Target> (768)
Others

>  <Form> (768)
Sodium Salt

>  <URL> (768)
http://www.selleckchem.com/products/sodium-picosulfate.html

>  <CAS Number> (768)
10040-45-6

>  <ALogP> (768)
-1.604

>  <HBA_Count> (768)
3

>  <HBD_Count> (768)
0

>  <Num_RotatableBonds> (768)
7

$$$$
Tolcapone.cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 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
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 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    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  5  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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 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
 14 19  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (769)
1240

>  <Formula> (769)
C14H11NO5

>  <MolWeight> (769)
273.24084

>  <Item Name> (769)
Tolcapone

>  <Catalog Number> (769)
S4021

>  <Synonyms> (769)
N/A

>  <Target> (769)
Transferase

>  <Form> (769)
Free Base

>  <URL> (769)
http://www.selleckchem.com/products/tolcapone.html

>  <CAS Number> (769)
134308-13-7

>  <ALogP> (769)
3.13

>  <HBA_Count> (769)
1

>  <HBD_Count> (769)
2

>  <Num_RotatableBonds> (769)
3

$$$$
methazolamide.cdx
csChFnd80/05111810312D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.9448    1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042    0.9534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5055    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    3.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3229    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664    2.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    1.3272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    1.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    3.6837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  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
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  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (770)
1242

>  <Formula> (770)
C5H8N4O3S2

>  <MolWeight> (770)
236.27202

>  <Item Name> (770)
Methazolamide

>  <Catalog Number> (770)
S4039

>  <Synonyms> (770)
N/A

>  <Target> (770)
Carbonic Anhydrase

>  <Form> (770)
Free Base

>  <URL> (770)
http://www.selleckchem.com/products/methazolamide.html

>  <CAS Number> (770)
554-57-4

>  <ALogP> (770)
0.03

>  <HBA_Count> (770)
5

>  <HBD_Count> (770)
1

>  <Num_RotatableBonds> (770)
1

$$$$
Nabumetone.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (771)
1247

>  <Formula> (771)
C15H16O2

>  <MolWeight> (771)
228.28634

>  <Item Name> (771)
Nabumetone

>  <Catalog Number> (771)
S4051

>  <Synonyms> (771)
Arthaxan, Relafen

>  <Target> (771)
COX

>  <Form> (771)
Free Base

>  <URL> (771)
http://www.selleckchem.com/products/nabumetone.html

>  <CAS Number> (771)
42924-53-8

>  <ALogP> (771)
2.943

>  <HBA_Count> (771)
2

>  <HBD_Count> (771)
0

>  <Num_RotatableBonds> (771)
4

$$$$
sertraline hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (772)
1248

>  <Formula> (772)
C17H18Cl3N

>  <MolWeight> (772)
342.69052

>  <Item Name> (772)
Sertraline HCl

>  <Catalog Number> (772)
S4053

>  <Synonyms> (772)
N/A

>  <Target> (772)
5-HT Receptor

>  <Form> (772)
HCl

>  <URL> (772)
http://www.selleckchem.com/products/sertraline-hcl.html

>  <CAS Number> (772)
79559-97-0

>  <ALogP> (772)
5.378

>  <HBA_Count> (772)
0

>  <HBD_Count> (772)
1

>  <Num_RotatableBonds> (772)
2

$$$$
ABT-199.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (773)
1249

>  <Formula> (773)
C45H50ClN7O7S

>  <MolWeight> (773)
868.4392

>  <Item Name> (773)
Venetoclax (ABT-199, GDC-0199)

>  <Catalog Number> (773)
S8048

>  <Synonyms> (773)
N/A

>  <Target> (773)
Bcl-2

>  <Form> (773)
Free Base

>  <URL> (773)
http://www.selleckchem.com/products/abt-199.html

>  <CAS Number> (773)
1257044-40-8

>  <ALogP> (773)
7.94

>  <HBA_Count> (773)
6

>  <HBD_Count> (773)
3

>  <Num_RotatableBonds> (773)
13

$$$$
Birinapant (TL32711).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (774)
1250

>  <Formula> (774)
C42H56F2N8O6

>  <MolWeight> (774)
806.9408464

>  <Item Name> (774)
Birinapant (TL32711)

>  <Catalog Number> (774)
S7015

>  <Synonyms> (774)
N/A

>  <Target> (774)
Caspase

>  <Form> (774)
Free Base

>  <URL> (774)
http://www.selleckchem.com/products/birinapant-tl32711.html

>  <CAS Number> (774)
1260251-31-7

>  <ALogP> (774)
3.08

>  <HBA_Count> (774)
4

>  <HBD_Count> (774)
8

>  <Num_RotatableBonds> (774)
15

$$$$
Apremilast (CC-10004).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (775)
1253

>  <Formula> (775)
C22H24N2O7S

>  <MolWeight> (775)
460.50016

>  <Item Name> (775)
Apremilast (CC-10004)
Apremilast (CC-10004)

>  <Catalog Number> (775)
S8034

>  <Synonyms> (775)
N/A

>  <Target> (775)
PDE

>  <Form> (775)
Free Base

>  <URL> (775)
http://www.selleckchem.com/products/apremilast-cc-10004.html

>  <CAS Number> (775)
608141-41-9

>  <ALogP> (775)
1.509

>  <HBA_Count> (775)
7

>  <HBD_Count> (775)
1

>  <Num_RotatableBonds> (775)
8

$$$$
methyclothiazide.cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
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 10  5  1  0  0  0  0
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (776)
1256

>  <Formula> (776)
C9H11Cl2N3O4S2

>  <MolWeight> (776)
360.23734

>  <Item Name> (776)
Methyclothiazide

>  <Catalog Number> (776)
S4057

>  <Synonyms> (776)
N/A

>  <Target> (776)
Others

>  <Form> (776)
Free Base

>  <URL> (776)
http://www.selleckchem.com/products/methyclothiazide.html

>  <CAS Number> (776)
135-07-9

>  <ALogP> (776)
0.808

>  <HBA_Count> (776)
4

>  <HBD_Count> (776)
2

>  <Num_RotatableBonds> (776)
2

$$$$
retapamulin.cdx
csChFnd80/05111810312D

 39 43  0  0  0  0  0  0  0  0999 V2000
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 18 15  1  6  0  0  0
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 32 33  2  0  0  0  0
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 37 38  2  0  0  0  0
 23 39  1  1  0  0  0
M  END
>  <Mol_ID> (777)
1257

>  <Formula> (777)
C30H47NO4S

>  <MolWeight> (777)
517.76348

>  <Item Name> (777)
Retapamulin

>  <Catalog Number> (777)
S4056

>  <Synonyms> (777)
N/A

>  <Target> (777)
Antifection

>  <Form> (777)
Free Base

>  <URL> (777)
http://www.selleckchem.com/products/retapamulin.html

>  <CAS Number> (777)
224452-66-8

>  <ALogP> (777)
4.154

>  <HBA_Count> (777)
3

>  <HBD_Count> (777)
1

>  <Num_RotatableBonds> (777)
6

$$$$
ronidazole.cdx
csChFnd80/05111810312D

 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
    2.4158    5.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    4.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    5.7959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    6.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782    7.3245    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4226    8.7170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2854    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (778)
1258

>  <Formula> (778)
C6H8N4O4

>  <MolWeight> (778)
200.15212

>  <Item Name> (778)
Ronidazole

>  <Catalog Number> (778)
S4062

>  <Synonyms> (778)
N/A

>  <Target> (778)
Antifection

>  <Form> (778)
Free Base

>  <URL> (778)
http://www.selleckchem.com/products/ronidazole.html

>  <CAS Number> (778)
7681-76-7

>  <ALogP> (778)
-0.301

>  <HBA_Count> (778)
3

>  <HBD_Count> (778)
1

>  <Num_RotatableBonds> (778)
4

$$$$
ropivacaine hydrochloride.cdx
csChFnd80/05111810312D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4272    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    6.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    8.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    9.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0537    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1561    7.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (779)
1259

>  <Formula> (779)
C17H27ClN2O

>  <MolWeight> (779)
310.86208

>  <Item Name> (779)
Ropivacaine HCl

>  <Catalog Number> (779)
S4058

>  <Synonyms> (779)
N/A

>  <Target> (779)
Sodium Channel

>  <Form> (779)
HCl

>  <URL> (779)
http://www.selleckchem.com/products/ropivacaine-hcl.html

>  <CAS Number> (779)
98717-15-8

>  <ALogP> (779)
4.236

>  <HBA_Count> (779)
1

>  <HBD_Count> (779)
1

>  <Num_RotatableBonds> (779)
4

$$$$
Vitamin D3.cdx
csChFnd80/05111810312D

 29 31  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  2  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
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.3997   11.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644   12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955   13.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5601   13.6713    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
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 12  1  0  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 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
  2 29  1  6  0  0  0
M  END
>  <Mol_ID> (780)
1260

>  <Formula> (780)
C27H44O

>  <MolWeight> (780)
384.63766

>  <Item Name> (780)
Vitamin D3 (Cholecalciferol)

>  <Catalog Number> (780)
S4063

>  <Synonyms> (780)
N/A

>  <Target> (780)
Vitamin

>  <Form> (780)
Free Base

>  <URL> (780)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

>  <CAS Number> (780)
67-97-0

>  <ALogP> (780)
7.755

>  <HBA_Count> (780)
0

>  <HBD_Count> (780)
1

>  <Num_RotatableBonds> (780)
6

$$$$
Empagliflozin (BI10773).cdx
csChFnd80/05111810312D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    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
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    6.3000    0.0000 Cl  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
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   10.9119    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
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   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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 12  7  1  0  0  0  0
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 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
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 26 22  1  0  0  0  0
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  3 28  1  1  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (781)
1261

>  <Formula> (781)
C23H27ClO7

>  <MolWeight> (781)
450.90928

>  <Item Name> (781)
Empagliflozin (BI10773)

>  <Catalog Number> (781)
S8022

>  <Synonyms> (781)
N/A

>  <Target> (781)
SGLT

>  <Form> (781)
Free Base

>  <URL> (781)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

>  <CAS Number> (781)
864070-44-0

>  <ALogP> (781)
1.839

>  <HBA_Count> (781)
3

>  <HBD_Count> (781)
4

>  <Num_RotatableBonds> (781)
6

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/05111810312D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  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> (782)
1262

>  <Formula> (782)
C21H23N2NaO6S

>  <MolWeight> (782)
454.47189

>  <Item Name> (782)
Nafcillin Sodium

>  <Catalog Number> (782)
S4042

>  <Synonyms> (782)
N/A

>  <Target> (782)
Antifection

>  <Form> (782)
sodium Salt

>  <URL> (782)
http://www.selleckchem.com/products/nafcillin-sodium.html

>  <CAS Number> (782)
7177-50-6

>  <ALogP> (782)
2.213

>  <HBA_Count> (782)
5

>  <HBD_Count> (782)
1

>  <Num_RotatableBonds> (782)
6

$$$$
norethindrone.cdx
csChFnd80/05111810312D

 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
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    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    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> (783)
1263

>  <Formula> (783)
C20H26O2

>  <MolWeight> (783)
298.41924

>  <Item Name> (783)
Norethindrone (Norethisterone)

>  <Catalog Number> (783)
S4040

>  <Synonyms> (783)
N/A

>  <Target> (783)
Others

>  <Form> (783)
Free Base

>  <URL> (783)
http://www.selleckchem.com/products/norethindrone-norethisterone.html

>  <CAS Number> (783)
68-22-4

>  <ALogP> (783)
4.315

>  <HBA_Count> (783)
1

>  <HBD_Count> (783)
0

>  <Num_RotatableBonds> (783)
0

$$$$
olsalazine sodium.cdx
csChFnd80/05111810312D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (784)
1264

>  <Formula> (784)
C14H8N2Na2O6

>  <MolWeight> (784)
346.20266

>  <Item Name> (784)
Olsalazine Sodium

>  <Catalog Number> (784)
S4041

>  <Synonyms> (784)
N/A

>  <Target> (784)
Antifection

>  <Form> (784)
Disodium Salt

>  <URL> (784)
http://www.selleckchem.com/products/olsalazine-sodium.html

>  <CAS Number> (784)
6054-98-4

>  <ALogP> (784)
0.026

>  <HBA_Count> (784)
2

>  <HBD_Count> (784)
2

>  <Num_RotatableBonds> (784)
4

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.9656    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656    3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    2.6027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    2.2152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5579    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9832    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.0165    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
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  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  6  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  2  0  0  0  0
 15  8  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (785)
1265

>  <Formula> (785)
C13H17ClN2

>  <MolWeight> (785)
236.74048

>  <Item Name> (785)
Tetrahydrozoline HCl

>  <Catalog Number> (785)
S4043

>  <Synonyms> (785)
N/A

>  <Target> (785)
Adrenergic Receptor

>  <Form> (785)
hydrochloride

>  <URL> (785)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

>  <CAS Number> (785)
522-48-5

>  <ALogP> (785)
2.567

>  <HBA_Count> (785)
1

>  <HBD_Count> (785)
1

>  <Num_RotatableBonds> (785)
1

$$$$
Toltrazuril.cdx
csChFnd80/05111810312D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  9  2  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  5 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (786)
1266

>  <Formula> (786)
C18H14F3N3O4S

>  <MolWeight> (786)
425.3816696

>  <Item Name> (786)
Toltrazuril

>  <Catalog Number> (786)
S4044

>  <Synonyms> (786)
N/A

>  <Target> (786)
Antifection

>  <Form> (786)
Free Base

>  <URL> (786)
http://www.selleckchem.com/products/toltrazuril.html

>  <CAS Number> (786)
69004-03-1

>  <ALogP> (786)
6.052

>  <HBA_Count> (786)
4

>  <HBD_Count> (786)
1

>  <Num_RotatableBonds> (786)
5

$$$$
Dibucaine HCL.cdx
csChFnd80/05111810312D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    7.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
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  7 10  1  0  0  0  0
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 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 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 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (787)
1267

>  <Formula> (787)
C20H30ClN3O2

>  <MolWeight> (787)
379.9241

>  <Item Name> (787)
Dibucaine (Cinchocaine) HCl

>  <Catalog Number> (787)
S4038

>  <Synonyms> (787)
N/A

>  <Target> (787)
Sodium Channel

>  <Form> (787)
hydrochloride

>  <URL> (787)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

>  <CAS Number> (787)
61-12-1

>  <ALogP> (787)
4.294

>  <HBA_Count> (787)
3

>  <HBD_Count> (787)
1

>  <Num_RotatableBonds> (787)
10

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/05111810312D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.3973    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
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  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
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 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
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 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (788)
1268

>  <Formula> (788)
C21H27NO4S

>  <MolWeight> (788)
389.50838

>  <Item Name> (788)
Diphemanil Methylsulfate

>  <Catalog Number> (788)
S4034

>  <Synonyms> (788)
N/A

>  <Target> (788)
AChR

>  <Form> (788)
Methylsulfate

>  <URL> (788)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

>  <CAS Number> (788)
62-97-5

>  <ALogP> (788)
0.038

>  <HBA_Count> (788)
1

>  <HBD_Count> (788)
0

>  <Num_RotatableBonds> (788)
3

$$$$
Doxapram HCl.cdx
csChFnd80/05111810312D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0002    5.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4439    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    7.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312    8.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.5313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    0.0000    0.0000 O   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
  7  1  2  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  9  2  1  0  0  0  0
  5  3  1  0  0  0  0
 13  3  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15  6  1  0  0  0  0
 18  8  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11 17  1  0  0  0  0
 16 11  1  0  0  0  0
 22 13  1  0  0  0  0
 17 14  1  0  0  0  0
 16 15  1  0  0  0  0
 26 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  2  0  0  0  0
 28 23  1  0  0  0  0
 27 24  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  2  0  0  0  0
M  END
>  <Mol_ID> (789)
1269

>  <Formula> (789)
C24H33ClN2O3

>  <MolWeight> (789)
432.98342

>  <Item Name> (789)
Doxapram HCl

>  <Catalog Number> (789)
S4037

>  <Synonyms> (789)
N/A

>  <Target> (789)
Potassium Channel

>  <Form> (789)
HCl

>  <URL> (789)
http://www.selleckchem.com/products/doxapram-hcl.html

>  <CAS Number> (789)
7081-53-0

>  <ALogP> (789)
3.218

>  <HBA_Count> (789)
2

>  <HBD_Count> (789)
0

>  <Num_RotatableBonds> (789)
6

$$$$
Vitamin D2.cdx
csChFnd80/05111810312D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8446    8.4123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8446    7.0170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1726    8.8446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6352    9.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    6.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    6.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9949    7.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   10.1763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    8.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    7.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  1  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  1  1  0  0  0
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 22 27  1  0  0  0  0
 24 28  1  6  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (790)
1270

>  <Formula> (790)
C28H44O

>  <MolWeight> (790)
396.64836

>  <Item Name> (790)
Vitamin D2 (Ergocalciferol)

>  <Catalog Number> (790)
S4035

>  <Synonyms> (790)
N/A

>  <Target> (790)
DNA/RNA Synthesis

>  <Form> (790)
Free Base

>  <URL> (790)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

>  <CAS Number> (790)
50-14-6

>  <ALogP> (790)
7.563

>  <HBA_Count> (790)
0

>  <HBD_Count> (790)
1

>  <Num_RotatableBonds> (790)
5

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/05111810312D

 27 27  0  0  0  0  0  0  0  0999 V2000
    6.5655    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    7.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 10 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 10  1  0  0  0  0
 16 19  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
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
M  END
>  <Mol_ID> (791)
1272

>  <Formula> (791)
C20H31NO6

>  <MolWeight> (791)
381.46324

>  <Item Name> (791)
Desvenlafaxine Succinate

>  <Catalog Number> (791)
S4112

>  <Synonyms> (791)
N/A

>  <Target> (791)
5-HT Receptor

>  <Form> (791)
Succinate

>  <URL> (791)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

>  <CAS Number> (791)
386750-22-7

>  <ALogP> (791)
-0.598

>  <HBA_Count> (791)
2

>  <HBD_Count> (791)
1

>  <Num_RotatableBonds> (791)
7

$$$$
Dicloxacillin sodium.cdx
csChFnd80/05111810312D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4364    5.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    7.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8578    5.1287    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167    2.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7501    1.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845    2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    2.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.9627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    4.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    2.4644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5465    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1307    3.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    3.7478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0578    4.2203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3555    5.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9940    5.1404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6334    6.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4509    4.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    2.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670    5.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    5.0816    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    6.0516    7.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  1  0  0  0
 19 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 22 28  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (792)
1273

>  <Formula> (792)
C19H18Cl2N3NaO6S

>  <MolWeight> (792)
510.32349

>  <Item Name> (792)
Dicloxacillin Sodium

>  <Catalog Number> (792)
S4111

>  <Synonyms> (792)
Diclocil

>  <Target> (792)
Antifection

>  <Form> (792)
Sodium Salt

>  <URL> (792)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

>  <CAS Number> (792)
13412-64-1

>  <ALogP> (792)
2.848

>  <HBA_Count> (792)
6

>  <HBD_Count> (792)
1

>  <Num_RotatableBonds> (792)
5

$$$$
Estradiol benzoate.cdx
csChFnd80/05111810312D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    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
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (793)
1274

>  <Formula> (793)
C25H28O3

>  <MolWeight> (793)
376.48802

>  <Item Name> (793)
Estradiol Benzoate

>  <Catalog Number> (793)
S4110

>  <Synonyms> (793)
N/A

>  <Target> (793)
Estrogen/progestogen Receptor

>  <Form> (793)
Free Base

>  <URL> (793)
http://www.selleckchem.com/products/estradiol-benzoate.html

>  <CAS Number> (793)
50-50-0

>  <ALogP> (793)
5.512

>  <HBA_Count> (793)
2

>  <HBD_Count> (793)
1

>  <Num_RotatableBonds> (793)
3

$$$$
Aminosalicylate sodium.cdx
csChFnd80/05111810312D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.2103    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2640    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6955    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (794)
1280

>  <Formula> (794)
C7H6NNaO3

>  <MolWeight> (794)
175.11721

>  <Item Name> (794)
Sodium 4-Aminosalicylate

>  <Catalog Number> (794)
S4073

>  <Synonyms> (794)
PAS Sodium

>  <Target> (794)
NF-¦ÊB

>  <Form> (794)
Sodium Salt

>  <URL> (794)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

>  <CAS Number> (794)
133-10-8

>  <ALogP> (794)
-1.003

>  <HBA_Count> (794)
0

>  <HBD_Count> (794)
2

>  <Num_RotatableBonds> (794)
1

$$$$

csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.7018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5506    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8506    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4812    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    7.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    9.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    8.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 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
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (795)
1281

>  <Formula> (795)
C16H14N2O3S

>  <MolWeight> (795)
314.35896

>  <Item Name> (795)
Valdecoxib

>  <Catalog Number> (795)
S4049

>  <Synonyms> (795)
SC-65872, YM-974

>  <Target> (795)
COX

>  <Form> (795)
Free Base

>  <URL> (795)
http://www.selleckchem.com/products/valdecoxib.html

>  <CAS Number> (795)
181695-72-7

>  <ALogP> (795)
2.6

>  <HBA_Count> (795)
4

>  <HBD_Count> (795)
1

>  <Num_RotatableBonds> (795)
3

$$$$
Bisacodyl.cdx
csChFnd80/05111810312D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1854    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
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    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
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    6.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    6.9806    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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 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  8  1  0  0  0  0
M  END
>  <Mol_ID> (796)
1282

>  <Formula> (796)
C22H19NO4

>  <MolWeight> (796)
361.39056

>  <Item Name> (796)
Bisacodyl

>  <Catalog Number> (796)
S4047

>  <Synonyms> (796)
N/A

>  <Target> (796)
Others

>  <Form> (796)
Free Base

>  <URL> (796)
http://www.selleckchem.com/products/bisacodyl.html

>  <CAS Number> (796)
30652-11-0

>  <ALogP> (796)
3.691

>  <HBA_Count> (796)
5

>  <HBD_Count> (796)
0

>  <Num_RotatableBonds> (796)
7

$$$$
Carbimazole.cdx
csChFnd80/05111810312D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.5661    3.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6475    2.5805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402    3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0398    2.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9935    0.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    4.1943    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  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (797)
1283

>  <Formula> (797)
C7H10N2O2S

>  <MolWeight> (797)
186.2315

>  <Item Name> (797)
Carbimazole

>  <Catalog Number> (797)
S4048

>  <Synonyms> (797)
N/A

>  <Target> (797)
Others

>  <Form> (797)
Free Base

>  <URL> (797)
http://www.selleckchem.com/products/carbimazole.html

>  <CAS Number> (797)
22232-54-8

>  <ALogP> (797)
1.202

>  <HBA_Count> (797)
2

>  <HBD_Count> (797)
0

>  <Num_RotatableBonds> (797)
2

$$$$
Decamethonium bromide.cdx
csChFnd80/05111810312D

 20 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    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
    4.8497    1.7725    0.0000 C   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    1.7725    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    1.7725    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    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.7725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6493    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4491    2.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    2.9164    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   14.4259    0.2090    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (798)
1284

>  <Formula> (798)
C16H38Br2N2

>  <MolWeight> (798)
418.29432

>  <Item Name> (798)
Decamethonium Bromide

>  <Catalog Number> (798)
S4072

>  <Synonyms> (798)
Syncurine

>  <Target> (798)
AChR

>  <Form> (798)
Bromide

>  <URL> (798)
http://www.selleckchem.com/products/decamethonium-bromide.html

>  <CAS Number> (798)
541-22-0

>  <ALogP> (798)
-3.707

>  <HBA_Count> (798)
0

>  <HBD_Count> (798)
0

>  <Num_RotatableBonds> (798)
11

$$$$
Estradiol cypionate.cdx
csChFnd80/05111810312D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   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
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    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
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 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
 29 30  1  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
M  END
>  <Mol_ID> (799)
1285

>  <Formula> (799)
C26H36O3

>  <MolWeight> (799)
396.56224

>  <Item Name> (799)
Estradiol Cypionate

>  <Catalog Number> (799)
S4046

>  <Synonyms> (799)
N/A

>  <Target> (799)
Estrogen/progestogen Receptor

>  <Form> (799)
Free Base

>  <URL> (799)
http://www.selleckchem.com/products/estradiol-cypionate.html

>  <CAS Number> (799)
313-06-4

>  <ALogP> (799)
6.589

>  <HBA_Count> (799)
2

>  <HBD_Count> (799)
1

>  <Num_RotatableBonds> (799)
5

$$$$
Griseofulvin.cdx
csChFnd80/05111810312D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (800)
1286

>  <Formula> (800)
C17H17ClO6

>  <MolWeight> (800)
352.76628

>  <Item Name> (800)
Griseofulvin

>  <Catalog Number> (800)
S4071

>  <Synonyms> (800)
N/A

>  <Target> (800)
Microtubule Associated

>  <Form> (800)
Free Base

>  <URL> (800)
http://www.selleckchem.com/products/griseofulvin.html

>  <CAS Number> (800)
126-07-8

>  <ALogP> (800)
2.495

>  <HBA_Count> (800)
6

>  <HBD_Count> (800)
0

>  <Num_RotatableBonds> (800)
3

$$$$
Guanidine HCl.cdx
csChFnd80/05111810312D

  5  3  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6677    1.6976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (801)
1287

>  <Formula> (801)
CH6ClN3

>  <MolWeight> (801)
95.53144

>  <Item Name> (801)
Guanidine (Aminoformamidine) HCl

>  <Catalog Number> (801)
S4070

>  <Synonyms> (801)
N/A

>  <Target> (801)
Others

>  <Form> (801)
Hydrochloride

>  <URL> (801)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

>  <CAS Number> (801)
50-01-1

>  <ALogP> (801)
-0.606

>  <HBA_Count> (801)
0

>  <HBD_Count> (801)
2

>  <Num_RotatableBonds> (801)
0

$$$$
Mefenamic acid.cdx
csChFnd80/05111810312D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   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
    3.6373    2.8000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4870    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (802)
1288

>  <Formula> (802)
C15H15NO2

>  <MolWeight> (802)
241.2851

>  <Item Name> (802)
Mefenamic Acid

>  <Catalog Number> (802)
S4078

>  <Synonyms> (802)
N/A

>  <Target> (802)
COX

>  <Form> (802)
Free Base

>  <URL> (802)
http://www.selleckchem.com/products/mefenamic-acid.html

>  <CAS Number> (802)
61-68-7

>  <ALogP> (802)
3.982

>  <HBA_Count> (802)
1

>  <HBD_Count> (802)
1

>  <Num_RotatableBonds> (802)
3

$$$$
Mequinol.cdx
csChFnd80/05111810312D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    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
  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
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (803)
1289

>  <Formula> (803)
C7H8O2

>  <MolWeight> (803)
124.13722

>  <Item Name> (803)
Mequinol

>  <Catalog Number> (803)
S4077

>  <Synonyms> (803)
N/A

>  <Target> (803)
Others

>  <Form> (803)
Free Base

>  <URL> (803)
http://www.selleckchem.com/products/mequinol.html

>  <CAS Number> (803)
150-76-5

>  <ALogP> (803)
1.571

>  <HBA_Count> (803)
1

>  <HBD_Count> (803)
1

>  <Num_RotatableBonds> (803)
1

$$$$
Propranolol HCl.cdx
csChFnd80/05111810312D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 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    4.1951    0.0000 O   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
    6.0538    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8075    1.7063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (804)
1290

>  <Formula> (804)
C16H22ClNO2

>  <MolWeight> (804)
295.80438

>  <Item Name> (804)
Propranolol HCl

>  <Catalog Number> (804)
S4076

>  <Synonyms> (804)
N/A

>  <Target> (804)
Adrenergic Receptor

>  <Form> (804)
Hydrochloride

>  <URL> (804)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (804)
318-98-9

>  <ALogP> (804)
2.922

>  <HBA_Count> (804)
1

>  <HBD_Count> (804)
2

>  <Num_RotatableBonds> (804)
6

$$$$
Sodium nitrite.cdx
csChFnd80/05111810312D

  4  2  0  0  0  0  0  0  0  0999 V2000
    2.2103    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4227    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5979    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
M  END
>  <Mol_ID> (805)
1291

>  <Formula> (805)
NNaO2

>  <MolWeight> (805)
68.99527

>  <Item Name> (805)
Sodium Nitrite

>  <Catalog Number> (805)
S4074

>  <Synonyms> (805)
N/A

>  <Target> (805)
Others

>  <Form> (805)
Sodium Salt

>  <URL> (805)
http://www.selleckchem.com/products/sodium-nitrite.html

>  <CAS Number> (805)
7632-00-0

>  <ALogP> (805)
2.104

>  <HBA_Count> (805)
1

>  <HBD_Count> (805)
0

>  <Num_RotatableBonds> (805)
0

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/05111810312D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.7965    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    0.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    2.3905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    3.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841    4.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1592    4.4905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3717    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    6.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9468    5.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7344    4.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    5.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6615    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2430    4.6211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9368    5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    4.0389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    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
  4  5  1  0  0  0  0
  4  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5  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
 11 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 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 19  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  2  0  0  0  0
M  END
>  <Mol_ID> (806)
1292

>  <Formula> (806)
C14H25ClN6O5

>  <MolWeight> (806)
392.8385

>  <Item Name> (806)
Valganciclovir Hydrochloride

>  <Catalog Number> (806)
S4050

>  <Synonyms> (806)
N/A

>  <Target> (806)
Antifection

>  <Form> (806)
Hydrochloride

>  <URL> (806)
http://www.selleckchem.com/products/valganciclovir-hcl.html

>  <CAS Number> (806)
175865-59-5

>  <ALogP> (806)
-1.444

>  <HBA_Count> (806)
6

>  <HBD_Count> (806)
4

>  <Num_RotatableBonds> (806)
9

$$$$
Escitalopram oxalate.cdx
csChFnd80/05111810312D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.9597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    4.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7597    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6597    6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    7.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4439    7.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    5.8026    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4445    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8026    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5731    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5560    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    5.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5500    5.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144   11.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   11.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268   13.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350   11.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9432   11.8737    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
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  3  0  0  0  0
 25 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
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (807)
1293

>  <Formula> (807)
C22H23FN2O5

>  <MolWeight> (807)
414.4268232

>  <Item Name> (807)
Escitalopram Oxalate

>  <Catalog Number> (807)
S4064

>  <Synonyms> (807)
S-(+)-Citalopram Oxalate

>  <Target> (807)
5-HT Receptor

>  <Form> (807)
Oxalate

>  <URL> (807)
http://www.selleckchem.com/products/escitalopram-oxalate.html

>  <CAS Number> (807)
219861-08-2

>  <ALogP> (807)
0.257

>  <HBA_Count> (807)
3

>  <HBD_Count> (807)
0

>  <Num_RotatableBonds> (807)
6

$$$$
Guanabenz acetate.cdx
csChFnd80/05111810312D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.7805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    5.6780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.3780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6458    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333    2.1024    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
  4  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (808)
1294

>  <Formula> (808)
C10H12Cl2N4O2

>  <MolWeight> (808)
291.13388

>  <Item Name> (808)
Guanabenz (WY-8678) Acetate

>  <Catalog Number> (808)
S4065

>  <Synonyms> (808)
N/A

>  <Target> (808)
Adrenergic Receptor

>  <Form> (808)
Acetate

>  <URL> (808)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (808)
23256-50-0

>  <ALogP> (808)
1.987

>  <HBA_Count> (808)
2

>  <HBD_Count> (808)
2

>  <Num_RotatableBonds> (808)
3

$$$$
tinidazole.cdx
csChFnd80/05111810312D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    2.4680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7687    4.9361    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1381    5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7788    5.9260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    2.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    3.6805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8743    5.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    2.2805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0619    3.6805    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  1  2  0  0  0  0
  5  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (809)
1296

>  <Formula> (809)
C8H13N3O4S

>  <MolWeight> (809)
247.27152

>  <Item Name> (809)
Tinidazole

>  <Catalog Number> (809)
S4068

>  <Synonyms> (809)
N/A

>  <Target> (809)
Antifection

>  <Form> (809)
Free Base

>  <URL> (809)
http://www.selleckchem.com/products/tinidazole.html

>  <CAS Number> (809)
19387-91-8

>  <ALogP> (809)
0.149

>  <HBA_Count> (809)
3

>  <HBD_Count> (809)
0

>  <Num_RotatableBonds> (809)
5

$$$$
Ticagrelor.cdx
csChFnd80/05111810312D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.4255    7.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7865    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0283    7.8423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5741    5.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193    8.8300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5112    6.5413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    5.7458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8854    3.5983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.2119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9582   10.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5603    5.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0400    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7164    8.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4478    3.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   10.9108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    3.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2335   10.0413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    3.6967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6719   10.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2457   12.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5900   10.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222    8.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5799    9.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    1.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0958    0.1967    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
  5  1  1  1  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  6  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
  9  7  2  0  0  0  0
 14  8  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  1  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 11 18  1  6  0  0  0
 13 11  1  0  0  0  0
 17 12  1  0  0  0  0
 12 26  1  6  0  0  0
 24 14  1  0  0  0  0
 19 15  1  0  0  0  0
 17 27  1  6  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 29  1  1  0  0  0
 21 20  1  0  0  0  0
 28 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 30 22  1  0  0  0  0
 25 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (810)
1297

>  <Formula> (810)
C23H28F2N6O4S

>  <MolWeight> (810)
522.5680264

>  <Item Name> (810)
Ticagrelor

>  <Catalog Number> (810)
S4079

>  <Synonyms> (810)
AZD6140

>  <Target> (810)
P2 Receptor

>  <Form> (810)
Free Base

>  <URL> (810)
http://www.selleckchem.com/products/ticagrelor.html

>  <CAS Number> (810)
274693-27-5

>  <ALogP> (810)
2.843

>  <HBA_Count> (810)
5

>  <HBD_Count> (810)
4

>  <Num_RotatableBonds> (810)
10

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/05111810312D

 19 21  0  0  0  0  0  0  0  0999 V2000
    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
    1.2082    2.1000    0.0000 N   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 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   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
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 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
M  END
>  <Mol_ID> (811)
1298

>  <Formula> (811)
C12H11N7

>  <MolWeight> (811)
253.26264

>  <Item Name> (811)
Triamterene

>  <Catalog Number> (811)
S4080

>  <Synonyms> (811)
N/A

>  <Target> (811)
Sodium Channel

>  <Form> (811)
Free Base

>  <URL> (811)
http://www.selleckchem.com/products/triamterene.html

>  <CAS Number> (811)
396-01-0

>  <ALogP> (811)
1.017

>  <HBA_Count> (811)
4

>  <HBD_Count> (811)
3

>  <Num_RotatableBonds> (811)
1

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/05111810312D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4461    2.7512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6800    2.0405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4461    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    2.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    4.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7710    2.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9875    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    5.7963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (812)
1299

>  <Formula> (812)
C10H26Cl2N2O2

>  <MolWeight> (812)
277.23164

>  <Item Name> (812)
Ethambutol 2HCl

>  <Catalog Number> (812)
S4004

>  <Synonyms> (812)
N/A

>  <Target> (812)
Antifection

>  <Form> (812)
Dihydrochloride

>  <URL> (812)
http://www.selleckchem.com/products/ethambutol-hcl.html

>  <CAS Number> (812)
1070-11-7

>  <ALogP> (812)
0.874

>  <HBA_Count> (812)
0

>  <HBD_Count> (812)
4

>  <Num_RotatableBonds> (812)
9

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/05111810312D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.7009    5.9029    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    1.3028    2.5486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    3.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3028    5.3125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1668    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    2.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3129    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    4.8513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0792    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    1.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7039    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4957    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1288    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  6  0  0  0
  9 13  1  6  0  0  0
  2 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
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (813)
1300

>  <Formula> (813)
C17H24BrNO3

>  <MolWeight> (813)
370.28136

>  <Item Name> (813)
Homatropine Methylbromide

>  <Catalog Number> (813)
S4024

>  <Synonyms> (813)
N/A

>  <Target> (813)
AChR

>  <Form> (813)
quaternary-N bromide salt

>  <URL> (813)
http://www.selleckchem.com/products/homatropine-methylbromide.html

>  <CAS Number> (813)
80-49-9

>  <ALogP> (813)
-2.076

>  <HBA_Count> (813)
2

>  <HBD_Count> (813)
1

>  <Num_RotatableBonds> (813)
4

$$$$
Homatropine bromide.cdx
csChFnd80/05111810312D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.7119    3.0029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3224    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069    2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    2.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    4.7635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2961    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1326    3.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941    6.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    2.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1326    4.3959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    7.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3477    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7692    2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5607    4.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9868    2.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7770    5.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9927    4.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    5.6545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961    2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  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  9  1  0  0  0  0
  5 21  1  6  0  0  0
  6 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (814)
1301

>  <Formula> (814)
C16H22BrNO3

>  <MolWeight> (814)
356.25478

>  <Item Name> (814)
Homatropine Bromide

>  <Catalog Number> (814)
S4025

>  <Synonyms> (814)
N/A

>  <Target> (814)
AChR

>  <Form> (814)
quaternary-N bromide salt

>  <URL> (814)
http://www.selleckchem.com/products/homatropine-bromide.html

>  <CAS Number> (814)
51-56-9

>  <ALogP> (814)
2.188

>  <HBA_Count> (814)
2

>  <HBD_Count> (814)
1

>  <Num_RotatableBonds> (814)
4

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/05111810312D

 28 28  0  0  0  0  0  0  0  0999 V2000
    8.9060    4.2083    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1182    4.9082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3211    4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1114    6.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6940    6.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4735    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349    7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4862    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2588    4.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1123    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6792    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412    6.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2591    6.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9044    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    7.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0469    7.0015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.9688    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1795    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3925    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044    6.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168    6.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7545   21.3583    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   21.3583    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
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (815)
1302

>  <Formula> (815)
C21H29Cl3N2O2

>  <MolWeight> (815)
447.82616

>  <Item Name> (815)
Hydroxyzine 2HCl

>  <Catalog Number> (815)
S4026

>  <Synonyms> (815)
N/A

>  <Target> (815)
Histamine Receptor

>  <Form> (815)
dihydrochloride

>  <URL> (815)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

>  <CAS Number> (815)
2192-20-3

>  <ALogP> (815)
4.231

>  <HBA_Count> (815)
1

>  <HBD_Count> (815)
1

>  <Num_RotatableBonds> (815)
8

$$$$
Flavoxate HCL.cdx
csChFnd80/05111810312D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.3783    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1964    6.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    4.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    9.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3947    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   10.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   11.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   12.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789    9.7292    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 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 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (816)
1303

>  <Formula> (816)
C24H26ClNO4

>  <MolWeight> (816)
427.92054

>  <Item Name> (816)
Flavoxate HCl

>  <Catalog Number> (816)
S4027

>  <Synonyms> (816)
N/A

>  <Target> (816)
AChR

>  <Form> (816)
hydrochloride

>  <URL> (816)
http://www.selleckchem.com/products/flavoxate-hcl.html

>  <CAS Number> (816)
3717-88-2

>  <ALogP> (816)
4.876

>  <HBA_Count> (816)
4

>  <HBD_Count> (816)
0

>  <Num_RotatableBonds> (816)
6

$$$$
Aclidinium bromide.cdx
csChFnd80/05111810312D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.7630    6.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    5.3308    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.5288    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    7.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    6.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    5.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9553    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    7.1477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9464    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    3.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1238    5.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    8.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3907    8.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7333    6.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2198    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412    9.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    9.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    5.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    5.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1087    7.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8416    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4601    1.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6526    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4272    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    1.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    7.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6024    3.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
 21  1  1  0  0  0  0
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 11  2  2  0  0  0  0
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 24  3  1  0  0  0  0
  3 17  1  0  0  0  0
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 13  4  2  0  0  0  0
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 14  5  2  0  0  0  0
  7  6  1  6  0  0  0
 10  7  1  0  0  0  0
 12  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 12  1  0  0  0  0
 12 34  1  6  0  0  0
 20 13  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 19 16  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  1  0  0  0  0
 25 24  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 26  2  0  0  0  0
 27 28  1  0  0  0  0
 31 29  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
>  <Mol_ID> (817)
1304

>  <Formula> (817)
C26H30BrNO4S2

>  <MolWeight> (817)
564.5547

>  <Item Name> (817)
Aclidinium Bromide

>  <Catalog Number> (817)
S4031

>  <Synonyms> (817)
N/A

>  <Target> (817)
AChR

>  <Form> (817)
quaternary-N bromide salt

>  <URL> (817)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (817)
320345-99-1

>  <ALogP> (817)
0.979

>  <HBA_Count> (817)
3

>  <HBD_Count> (817)
0

>  <Num_RotatableBonds> (817)
10

$$$$
Levodropropizine.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 15  1  1  0  0  0
M  END
>  <Mol_ID> (818)
1307

>  <Formula> (818)
C13H20N2O2

>  <MolWeight> (818)
236.3101

>  <Item Name> (818)
Levodropropizine

>  <Catalog Number> (818)
S4131

>  <Synonyms> (818)
N/A

>  <Target> (818)
Histamine Receptor

>  <Form> (818)
Free Base

>  <URL> (818)
https://www.selleckchem.com/products/levodropropizine.html

>  <CAS Number> (818)
99291-25-5

>  <ALogP> (818)
0.899

>  <HBA_Count> (818)
0

>  <HBD_Count> (818)
2

>  <Num_RotatableBonds> (818)
4

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/05111810312D

 31 30  0  0  0  0  0  0  0  0999 V2000
    7.2652    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    6.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    1.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    5.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2380    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    3.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    6.1945    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271    1.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    5.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8927    7.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4073    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927    1.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    1.3734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    1.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1676    1.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5464    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    9.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (819)
1308

>  <Formula> (819)
C18H28FN3O8S

>  <MolWeight> (819)
465.4936232

>  <Item Name> (819)
Pefloxacin Mesylate Dihydrate

>  <Catalog Number> (819)
S4119

>  <Synonyms> (819)
N/A

>  <Target> (819)
Topoisomerase

>  <Form> (819)
Mesylate Dihydrate

>  <URL> (819)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

>  <CAS Number> (819)
149676-40-4

>  <ALogP> (819)
-2.033

>  <HBA_Count> (819)
2

>  <HBD_Count> (819)
0

>  <Num_RotatableBonds> (819)
3

$$$$
sodium phenylbutyrate.cdx
csChFnd80/05111810312D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (820)
1309

>  <Formula> (820)
C10H11NaO2

>  <MolWeight> (820)
186.18291

>  <Item Name> (820)
Sodium Phenylbutyrate

>  <Catalog Number> (820)
S4125

>  <Synonyms> (820)
N/A

>  <Target> (820)
HDAC

>  <Form> (820)
Sodium Salt

>  <URL> (820)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (820)
1716-12-7

>  <ALogP> (820)
2.497

>  <HBA_Count> (820)
2

>  <HBD_Count> (820)
0

>  <Num_RotatableBonds> (820)
5

$$$$
Sulconazle Nitrate.cdx
csChFnd80/05111810312D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (821)
1310

>  <Formula> (821)
C18H16Cl3N3O3S

>  <MolWeight> (821)
460.76194

>  <Item Name> (821)
Sulconazole Nitrate

>  <Catalog Number> (821)
S4120

>  <Synonyms> (821)
N/A

>  <Target> (821)
Antifection

>  <Form> (821)
Nitrate

>  <URL> (821)
https://www.selleckchem.com/products/sulconazole-nitrate.html

>  <CAS Number> (821)
82382-23-8

>  <ALogP> (821)
4.467

>  <HBA_Count> (821)
1

>  <HBD_Count> (821)
0

>  <Num_RotatableBonds> (821)
6

$$$$
Tilmicosin.cdx
csChFnd80/05111810312D

 61 64  0  0  0  0  0  0  0  0999 V2000
    7.6764    4.9545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1398    6.3078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7743    3.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154    5.1566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5375    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0341    7.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2189    3.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4577    3.7177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5120    6.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621    7.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    8.5476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2189    2.5432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1377    4.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8888    4.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8745    2.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    7.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0577    9.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    9.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    1.8044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5175    1.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    3.8966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4254    5.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    8.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4110    9.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932   10.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0410    2.4966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9000    0.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832    3.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4442    4.6743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1065    6.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    8.5476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7423    6.3078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2042    8.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    1.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    0.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242    5.9655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (822)
1311

>  <Formula> (822)
C46H80N2O13

>  <MolWeight> (822)
869.133

>  <Item Name> (822)
Tilmicosin

>  <Catalog Number> (822)
S4122

>  <Synonyms> (822)
N/A

>  <Target> (822)
Antifection

>  <Form> (822)
Free Base

>  <URL> (822)
https://www.selleckchem.com/products/tilmicosin.html

>  <CAS Number> (822)
108050-54-0

>  <ALogP> (822)
3.86

>  <HBA_Count> (822)
9

>  <HBD_Count> (822)
4

>  <Num_RotatableBonds> (822)
12

$$$$
Timolol Maleate.cdx
csChFnd80/05111810312D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (823)
1312

>  <Formula> (823)
C17H28N4O7S

>  <MolWeight> (823)
432.49182

>  <Item Name> (823)
Timolol Maleate

>  <Catalog Number> (823)
S4123

>  <Synonyms> (823)
N/A

>  <Target> (823)
Adrenergic Receptor

>  <Form> (823)
Maleate

>  <URL> (823)
https://www.selleckchem.com/products/timolol-maleate.html

>  <CAS Number> (823)
26921-17-5

>  <ALogP> (823)
-1.539

>  <HBA_Count> (823)
6

>  <HBD_Count> (823)
2

>  <Num_RotatableBonds> (823)
9

$$$$
Tolazoline HCl.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (824)
1313

>  <Formula> (824)
C10H13ClN2

>  <MolWeight> (824)
196.67662

>  <Item Name> (824)
Tolazoline HCl

>  <Catalog Number> (824)
S4124

>  <Synonyms> (824)
N/A

>  <Target> (824)
Adrenergic Receptor

>  <Form> (824)
Hydrochloride

>  <URL> (824)
https://www.selleckchem.com/products/tolazoline-hcl.html

>  <CAS Number> (824)
59-97-2

>  <ALogP> (824)
1.533

>  <HBA_Count> (824)
1

>  <HBD_Count> (824)
1

>  <Num_RotatableBonds> (824)
2

$$$$
Troxipide.cdx
csChFnd80/05111810312D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (825)
1314

>  <Formula> (825)
C15H22N2O4

>  <MolWeight> (825)
294.34618

>  <Item Name> (825)
Troxipide

>  <Catalog Number> (825)
S4128

>  <Synonyms> (825)
N/A

>  <Target> (825)
Others

>  <Form> (825)
Free Base

>  <URL> (825)
https://www.selleckchem.com/products/troxipide.html

>  <CAS Number> (825)
30751-05-4

>  <ALogP> (825)
1.081

>  <HBA_Count> (825)
4

>  <HBD_Count> (825)
2

>  <Num_RotatableBonds> (825)
5

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/05111810312D

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M  END
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1316

>  <Formula> (826)
C19H20Br2N6O4S

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588.2729

>  <Item Name> (826)
Macitentan

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S8051

>  <Synonyms> (826)
ACT-064992

>  <Target> (826)
Endothelin Receptor

>  <Form> (826)
Free Base

>  <URL> (826)
https://www.selleckchem.com/products/macitentan.html

>  <CAS Number> (826)
441798-33-0

>  <ALogP> (826)
3.671

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8

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11

$$$$
Batimastat (BB-94).cdx
csChFnd80/05111810312D

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M  END
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1330

>  <Formula> (827)
C23H31N3O4S2

>  <MolWeight> (827)
477.63994

>  <Item Name> (827)
Batimastat (BB-94)

>  <Catalog Number> (827)
S7155

>  <Synonyms> (827)
Batimastat

>  <Target> (827)
MMP

>  <Form> (827)
Free Base

>  <URL> (827)
https://www.selleckchem.com/products/bb-94.html

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130370-60-4

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3.218

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3

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3

>  <Num_RotatableBonds> (827)
12

$$$$
Ampicillin trihydrate.cdx
csChFnd80/05111810312D

 28 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (828)
1334

>  <Formula> (828)
C16H25N3O7S

>  <MolWeight> (828)
403.4506

>  <Item Name> (828)
Ampicillin Trihydrate

>  <Catalog Number> (828)
S4148

>  <Synonyms> (828)
N/A

>  <Target> (828)
Antifection

>  <Form> (828)
Free Base

>  <URL> (828)
http://www.selleckchem.com/products/ampicillin-trihydrate.html

>  <CAS Number> (828)
7177-48-2

>  <ALogP> (828)
-2.919

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3

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2

>  <Num_RotatableBonds> (828)
4

$$$$
Amprolium HCl.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (829)
1337

>  <Formula> (829)
C14H20Cl2N4

>  <MolWeight> (829)
315.2414

>  <Item Name> (829)
Amprolium HCl

>  <Catalog Number> (829)
S4144

>  <Synonyms> (829)
N/A

>  <Target> (829)
Vitamin

>  <Form> (829)
Hydrochloride

>  <URL> (829)
http://www.selleckchem.com/products/amprolium-hcl.html

>  <CAS Number> (829)
137-88-2

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-0.036

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2

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1

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4

$$$$
Azithromycin dihydrate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (830)
1338

>  <Formula> (830)
C38H76N2O14

>  <MolWeight> (830)
785.01504

>  <Item Name> (830)
Azithromycin Dihydrate

>  <Catalog Number> (830)
S4147

>  <Synonyms> (830)
N/A

>  <Target> (830)
Antifection

>  <Form> (830)
Free Base

>  <URL> (830)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

>  <CAS Number> (830)
117772-70-0

>  <ALogP> (830)
1.663

>  <HBA_Count> (830)
7

>  <HBD_Count> (830)
3

>  <Num_RotatableBonds> (830)
7

$$$$
Bacitracin.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (831)
1339

>  <Formula> (831)
C65H101N17O16S

>  <MolWeight> (831)
1408.66674

>  <Item Name> (831)
Bacitracin

>  <Catalog Number> (831)
S4146

>  <Synonyms> (831)
N/A

>  <Target> (831)
Antifection

>  <Form> (831)
Free Base

>  <URL> (831)
http://www.selleckchem.com/products/bacitracin.html

>  <CAS Number> (831)
1405-87-4

>  <ALogP> (831)
-6.458

>  <HBA_Count> (831)
16

>  <HBD_Count> (831)
15

>  <Num_RotatableBonds> (831)
30

$$$$
Cyclizine 2HCl.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (832)
1340

>  <Formula> (832)
C18H24Cl2N2

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339.30256

>  <Item Name> (832)
Cyclizine 2HCl

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S4139

>  <Synonyms> (832)
N/A

>  <Target> (832)
Histamine Receptor

>  <Form> (832)
Hydrochloride

>  <URL> (832)
http://www.selleckchem.com/products/cyclizine-2hcl.html

>  <CAS Number> (832)
5897-18-7

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4.237

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0

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0

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3

$$$$
Dinitolmide.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (833)
1341

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C8H7N3O5

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225.15828

>  <Item Name> (833)
Dinitolmide (Zoalene)

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S4141

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N/A

>  <Target> (833)
Antifection

>  <Form> (833)
Free Base

>  <URL> (833)
http://www.selleckchem.com/products/dinitolmide-zoalene.html

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148-01-6

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1.107

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1

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1

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3

$$$$
LDK378.cdx
csChFnd80/05111810312D

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1342

>  <Formula> (834)
C28H36ClN5O3S

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558.13514

>  <Item Name> (834)
Ceritinib (LDK378)

>  <Catalog Number> (834)
S7083

>  <Synonyms> (834)
N/A

>  <Target> (834)
ALK

>  <Form> (834)
Free Base

>  <URL> (834)
http://www.selleckchem.com/products/ldk378.html

>  <CAS Number> (834)
1032900-25-6

>  <ALogP> (834)
6.479

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5

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3

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9

$$$$
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csChFnd80/05111810312D

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N/A

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CDK

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Mesylate

>  <URL> (835)
http://www.selleckchem.com/products/ly2835219.html

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1231930-82-7

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Amfenac Sodium£¨monohydrate£©.cdx
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1350

>  <Formula> (836)
C15H14NNaO4

>  <MolWeight> (836)
295.26573

>  <Item Name> (836)
Amfenac Sodium (monohydrate)

>  <Catalog Number> (836)
S4149

>  <Synonyms> (836)
N/A

>  <Target> (836)
COX

>  <Form> (836)
Free Base

>  <URL> (836)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

>  <CAS Number> (836)
61618-27-7

>  <ALogP> (836)
0.47

>  <HBA_Count> (836)
1

>  <HBD_Count> (836)
1

>  <Num_RotatableBonds> (836)
4

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/05111810312D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    9.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.2864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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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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  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (837)
1351

>  <Formula> (837)
C19H24ClN3O

>  <MolWeight> (837)
345.86636

>  <Item Name> (837)
Benzydamine Hydrochloride

>  <Catalog Number> (837)
S4165

>  <Synonyms> (837)
N/A

>  <Target> (837)
Immunology & Inflammation related

>  <Form> (837)
Hydrochloride

>  <URL> (837)
http://www.selleckchem.com/products/benzydamine-hcl.html

>  <CAS Number> (837)
132-69-4

>  <ALogP> (837)
4.368

>  <HBA_Count> (837)
2

>  <HBD_Count> (837)
0

>  <Num_RotatableBonds> (837)
7

$$$$
Betamipron.cdx
csChFnd80/05111810312D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4333    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    4.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0804    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5053    2.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5118    4.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (838)
1352

>  <Formula> (838)
C10H11NO3

>  <MolWeight> (838)
193.19924

>  <Item Name> (838)
Betamipron

>  <Catalog Number> (838)
S4191

>  <Synonyms> (838)
N/A

>  <Target> (838)
Antifection

>  <Form> (838)
Free Base

>  <URL> (838)
http://www.selleckchem.com/products/betamipron.html

>  <CAS Number> (838)
3440-28-6

>  <ALogP> (838)
0.767

>  <HBA_Count> (838)
2

>  <HBD_Count> (838)
1

>  <Num_RotatableBonds> (838)
4

$$$$
RIMADYL (carprofen).cdx
csChFnd80/05111810312D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    4.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    5.5621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4865    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7400    6.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3476    6.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    5.2699    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
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (839)
1353

>  <Formula> (839)
C15H12ClNO2

>  <MolWeight> (839)
273.71428

>  <Item Name> (839)
Carprofen

>  <Catalog Number> (839)
S4136

>  <Synonyms> (839)
N/A

>  <Target> (839)
COX

>  <Form> (839)
Free Base

>  <URL> (839)
http://www.selleckchem.com/products/carprofen.html

>  <CAS Number> (839)
53716-49-7

>  <ALogP> (839)
4.114

>  <HBA_Count> (839)
1

>  <HBD_Count> (839)
1

>  <Num_RotatableBonds> (839)
2

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/05111810312D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
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  6  8  1  0  0  0  0
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 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
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 16 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (840)
1354

>  <Formula> (840)
C21H38ClN

>  <MolWeight> (840)
339.98612

>  <Item Name> (840)
Cetylpyridinium Chloride

>  <Catalog Number> (840)
S4172

>  <Synonyms> (840)
N/A

>  <Target> (840)
Antifection

>  <Form> (840)
Chloride

>  <URL> (840)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

>  <CAS Number> (840)
123-03-5

>  <ALogP> (840)
5.563

>  <HBA_Count> (840)
0

>  <HBD_Count> (840)
0

>  <Num_RotatableBonds> (840)
15

$$$$
Chlorpropamide.cdx
csChFnd80/05111810312D

 17 17  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
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    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
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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
M  END
>  <Mol_ID> (841)
1355

>  <Formula> (841)
C10H13ClN2O3S

>  <MolWeight> (841)
276.73982

>  <Item Name> (841)
Chlorpropamide

>  <Catalog Number> (841)
S4166

>  <Synonyms> (841)
N/A

>  <Target> (841)
Others

>  <Form> (841)
Free Base

>  <URL> (841)
http://www.selleckchem.com/products/chlorpropamide.html

>  <CAS Number> (841)
94-20-2

>  <ALogP> (841)
2.058

>  <HBA_Count> (841)
3

>  <HBD_Count> (841)
2

>  <Num_RotatableBonds> (841)
4

$$$$
Chlorquinaldol.cdx
csChFnd80/05111810312D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
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  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (842)
1356

>  <Formula> (842)
C10H7Cl2NO

>  <MolWeight> (842)
228.07468

>  <Item Name> (842)
Chlorquinaldol

>  <Catalog Number> (842)
S4192

>  <Synonyms> (842)
N/A

>  <Target> (842)
Antifection

>  <Form> (842)
Free Base

>  <URL> (842)
http://www.selleckchem.com/products/chlorquinaldol.html

>  <CAS Number> (842)
72-80-0

>  <ALogP> (842)
3.385

>  <HBA_Count> (842)
1

>  <HBD_Count> (842)
1

>  <Num_RotatableBonds> (842)
0

$$$$
Chlorzoxazone.cdx
csChFnd80/05111810312D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (843)
1357

>  <Formula> (843)
C7H4ClNO2

>  <MolWeight> (843)
169.56516

>  <Item Name> (843)
Chlorzoxazone

>  <Catalog Number> (843)
S4155

>  <Synonyms> (843)
N/A

>  <Target> (843)
P450 (e.g. CYP17)

>  <Form> (843)
Free Base

>  <URL> (843)
http://www.selleckchem.com/products/chlorzoxazone.html

>  <CAS Number> (843)
95-25-0

>  <ALogP> (843)
2.004

>  <HBA_Count> (843)
2

>  <HBD_Count> (843)
1

>  <Num_RotatableBonds> (843)
0

$$$$
Cinchophen.cdx
csChFnd80/05111810312D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (844)
1358

>  <Formula> (844)
C16H11NO2

>  <MolWeight> (844)
249.26404

>  <Item Name> (844)
Cinchophen

>  <Catalog Number> (844)
S4190

>  <Synonyms> (844)
N/A

>  <Target> (844)
Others

>  <Form> (844)
Free Base

>  <URL> (844)
http://www.selleckchem.com/products/cinchophen.html

>  <CAS Number> (844)
132-60-5

>  <ALogP> (844)
3.593

>  <HBA_Count> (844)
2

>  <HBD_Count> (844)
0

>  <Num_RotatableBonds> (844)
2

$$$$
Climbazole.cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.3106    3.6339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7099    3.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5355    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    4.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (845)
1359

>  <Formula> (845)
C15H17ClN2O2

>  <MolWeight> (845)
292.76068

>  <Item Name> (845)
Climbazole

>  <Catalog Number> (845)
S4178

>  <Synonyms> (845)
N/A

>  <Target> (845)
Antifection

>  <Form> (845)
Free Base

>  <URL> (845)
http://www.selleckchem.com/products/climbazole.html

>  <CAS Number> (845)
38083-17-9

>  <ALogP> (845)
3.766

>  <HBA_Count> (845)
3

>  <HBD_Count> (845)
0

>  <Num_RotatableBonds> (845)
5

$$$$
Clofazimine.cdx
csChFnd80/05111810312D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  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 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (846)
1360

>  <Formula> (846)
C27H22Cl2N4

>  <MolWeight> (846)
473.39638

>  <Item Name> (846)
Clofazimine

>  <Catalog Number> (846)
S4107

>  <Synonyms> (846)
N/A

>  <Target> (846)
Phospholipase (e.g. PLA)

>  <Form> (846)
Free Base

>  <URL> (846)
http://www.selleckchem.com/products/clofazimine.html

>  <CAS Number> (846)
2030-63-9

>  <ALogP> (846)
7.137

>  <HBA_Count> (846)
2

>  <HBD_Count> (846)
1

>  <Num_RotatableBonds> (846)
4

$$$$
Clorprenaline HCl.cdx
csChFnd80/05111810312D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    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
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898    5.6024    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (847)
1361

>  <Formula> (847)
C11H17Cl2NO

>  <MolWeight> (847)
250.16478

>  <Item Name> (847)
Clorprenaline HCL

>  <Catalog Number> (847)
S4135

>  <Synonyms> (847)
N/A

>  <Target> (847)
Adrenergic Receptor

>  <Form> (847)
Hydrochloride

>  <URL> (847)
http://www.selleckchem.com/products/clorprenaline-hcl.html

>  <CAS Number> (847)
6933-90-0

>  <ALogP> (847)
2.629

>  <HBA_Count> (847)
0

>  <HBD_Count> (847)
2

>  <Num_RotatableBonds> (847)
4

$$$$
Closantel sodium.cdx
csChFnd80/05111810312D

 31 32  0  0  0  0  0  0  0  0999 V2000
    9.7040    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    6.3073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7040    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4919    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    3.5070    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1350    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    9.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0676    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3470    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5593    5.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1362

>  <Formula> (848)
C22H13Cl2I2N2NaO2

>  <MolWeight> (848)
685.05553

>  <Item Name> (848)
Closantel Sodium

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S4105

>  <Synonyms> (848)
N/A

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Antifection

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Sodium Salt

>  <URL> (848)
http://www.selleckchem.com/products/closantel-sodium.html

>  <CAS Number> (848)
61438-64-0

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6.049

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1

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4

$$$$
Coumarin.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (849)
1363

>  <Formula> (849)
C9H6O2

>  <MolWeight> (849)
146.14274

>  <Item Name> (849)
Coumarin

>  <Catalog Number> (849)
S4170

>  <Synonyms> (849)
N/A

>  <Target> (849)
PARP

>  <Form> (849)
Free Base

>  <URL> (849)
http://www.selleckchem.com/products/coumarin.html

>  <CAS Number> (849)
91-64-5

>  <ALogP> (849)
1.899

>  <HBA_Count> (849)
2

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0

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0

$$$$
Cyclandelate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (850)
1364

>  <Formula> (850)
C17H24O3

>  <MolWeight> (850)
276.37066

>  <Item Name> (850)
Cyclandelate

>  <Catalog Number> (850)
S4189

>  <Target> (850)
Others

>  <Form> (850)
Free Base

>  <URL> (850)
http://www.selleckchem.com/products/cyclandelate.html

>  <CAS Number> (850)
456-59-7

>  <ALogP> (850)
3.636

>  <HBA_Count> (850)
2

>  <HBD_Count> (850)
1

>  <Num_RotatableBonds> (850)
4

$$$$
Cyromazine.cdx
csChFnd80/05111810312D

 12 13  0  0  0  0  0  0  0  0999 V2000
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    0.7000    6.1051    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> (851)
1365

>  <Formula> (851)
C6H10N6

>  <MolWeight> (851)
166.1838

>  <Item Name> (851)
Cyromazine

>  <Catalog Number> (851)
S4167

>  <Synonyms> (851)
N/A

>  <Target> (851)
Antifection

>  <Form> (851)
Free base

>  <URL> (851)
http://www.selleckchem.com/products/cyromazine.html

>  <CAS Number> (851)
66215-27-8

>  <ALogP> (851)
0.313

>  <HBA_Count> (851)
3

>  <HBD_Count> (851)
3

>  <Num_RotatableBonds> (851)
2

$$$$
Dexlansoprazole.cdx
csChFnd80/05111810312D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (852)
1366

>  <Formula> (852)
C16H14F3N3O2S

>  <MolWeight> (852)
369.3614696

>  <Item Name> (852)
Dexlansoprazole

>  <Catalog Number> (852)
S4099

>  <Synonyms> (852)
N/A

>  <Target> (852)
Proton Pump

>  <Form> (852)
Free Base

>  <URL> (852)
http://www.selleckchem.com/products/dexlansoprazole.html

>  <CAS Number> (852)
138530-94-6

>  <ALogP> (852)
3.442

>  <HBA_Count> (852)
4

>  <HBD_Count> (852)
1

>  <Num_RotatableBonds> (852)
6

$$$$
Doxofylline.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (853)
1367

>  <Formula> (853)
C11H14N4O4

>  <MolWeight> (853)
266.25326

>  <Item Name> (853)
Doxofylline

>  <Catalog Number> (853)
S4164

>  <Synonyms> (853)
N/A

>  <Target> (853)
PDE

>  <Form> (853)
Free Base

>  <URL> (853)
http://www.selleckchem.com/products/doxofylline.html

>  <CAS Number> (853)
69975-86-6

>  <ALogP> (853)
-0.344

>  <HBA_Count> (853)
5

>  <HBD_Count> (853)
0

>  <Num_RotatableBonds> (853)
2

$$$$
Dropropizine.cdx
csChFnd80/05111810312D

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    0.0000    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> (854)
1368

>  <Formula> (854)
C13H20N2O2

>  <MolWeight> (854)
236.3101

>  <Item Name> (854)
Dropropizine

>  <Catalog Number> (854)
S4138

>  <Synonyms> (854)
N/A

>  <Target> (854)
Others

>  <Form> (854)
Free Base

>  <URL> (854)
http://www.selleckchem.com/products/dropropizine.html

>  <CAS Number> (854)
17692-31-8

>  <ALogP> (854)
0.899

>  <HBA_Count> (854)
0

>  <HBD_Count> (854)
2

>  <Num_RotatableBonds> (854)
4

$$$$
Ethamsylate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (855)
1369

>  <Formula> (855)
C10H17NO5S

>  <MolWeight> (855)
263.31068

>  <Item Name> (855)
Ethamsylate

>  <Catalog Number> (855)
S4152

>  <Synonyms> (855)
N/A

>  <Target> (855)
Immunology & Inflammation related

>  <Form> (855)
Diethylamine

>  <URL> (855)
http://www.selleckchem.com/products/ethamsylate.html

>  <CAS Number> (855)
2624-44-4

>  <ALogP> (855)
1.16

>  <HBA_Count> (855)
0

>  <HBD_Count> (855)
3

>  <Num_RotatableBonds> (855)
3

$$$$
Mezlocillin sodium.cdx
csChFnd80/05111810312D

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    2.5580    8.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2499    6.9900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 31 26  1  0  0  0  0
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M  END
>  <Mol_ID> (856)
1371

>  <Formula> (856)
C21H24N5NaO8S2

>  <MolWeight> (856)
561.56373

>  <Item Name> (856)
Mezlocillin Sodium

>  <Catalog Number> (856)
S4179

>  <Synonyms> (856)
N/A

>  <Target> (856)
Antifection

>  <Form> (856)
Sodium Salt

>  <URL> (856)
http://www.selleckchem.com/products/mezlocillin-sodium.html

>  <CAS Number> (856)
42057-22-7

>  <ALogP> (856)
-1.69

>  <HBA_Count> (856)
6

>  <HBD_Count> (856)
2

>  <Num_RotatableBonds> (856)
6

$$$$
nifuroxazide.cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (857)
1372

>  <Formula> (857)
C12H9N3O5

>  <MolWeight> (857)
275.21696

>  <Item Name> (857)
Nifuroxazide

>  <Catalog Number> (857)
S4182

>  <Synonyms> (857)
N/A

>  <Target> (857)
STAT

>  <Form> (857)
Free Base

>  <URL> (857)
http://www.selleckchem.com/products/nifuroxazide.html

>  <CAS Number> (857)
965-52-6

>  <ALogP> (857)
1.855

>  <HBA_Count> (857)
3

>  <HBD_Count> (857)
2

>  <Num_RotatableBonds> (857)
4

$$$$
Penciclovir.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (858)
1373

>  <Formula> (858)
C10H15N5O3

>  <MolWeight> (858)
253.2578

>  <Item Name> (858)
Penciclovir

>  <Catalog Number> (858)
S4184

>  <Synonyms> (858)
N/A

>  <Target> (858)
Antifection

>  <Form> (858)
Free Base

>  <URL> (858)
http://www.selleckchem.com/products/penciclovir.html

>  <CAS Number> (858)
39809-25-1

>  <ALogP> (858)
-1.533

>  <HBA_Count> (858)
3

>  <HBD_Count> (858)
4

>  <Num_RotatableBonds> (858)
5

$$$$
penfluridol.cdx
csChFnd80/05111810312D

 36 39  0  0  0  0  0  0  0  0999 V2000
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    2.6307   10.4273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5449    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 33 35  1  0  0  0  0
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M  END
>  <Mol_ID> (859)
1374

>  <Formula> (859)
C28H27ClF5NO

>  <MolWeight> (859)
523.965096

>  <Item Name> (859)
Penfluridol

>  <Catalog Number> (859)
S4151

>  <Target> (859)
Dopamine Receptor

>  <Form> (859)
Free Base

>  <URL> (859)
http://www.selleckchem.com/products/penfluridol.html

>  <CAS Number> (859)
26864-56-2

>  <ALogP> (859)
7.311

>  <HBA_Count> (859)
0

>  <HBD_Count> (859)
0

>  <Num_RotatableBonds> (859)
8

$$$$
Sulfaguanidine.cdx
csChFnd80/05111810312D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.4000    4.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896    3.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    3.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    7.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
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  8  9  1  0  0  0  0
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M  END
>  <Mol_ID> (860)
1377

>  <Formula> (860)
C7H10N4O2S

>  <MolWeight> (860)
214.2449

>  <Item Name> (860)
Sulfaguanidine

>  <Catalog Number> (860)
S4175

>  <Synonyms> (860)
N/A

>  <Target> (860)
Antifection

>  <Form> (860)
Free Base

>  <URL> (860)
http://www.selleckchem.com/products/sulfaguanidine.html

>  <CAS Number> (860)
57-67-0

>  <ALogP> (860)
-0.377

>  <HBA_Count> (860)
2

>  <HBD_Count> (860)
3

>  <Num_RotatableBonds> (860)
3

$$$$
tiratricol.cdx
csChFnd80/05111810312D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    4.1927    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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  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
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 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (861)
1378

>  <Formula> (861)
C14H9I3O4

>  <MolWeight> (861)
621.93227

>  <Item Name> (861)
Tiratricol

>  <Catalog Number> (861)
S4185

>  <Synonyms> (861)
N/A

>  <Target> (861)
Others

>  <Form> (861)
Free Base

>  <URL> (861)
http://www.selleckchem.com/products/tiratricol.html

>  <CAS Number> (861)
51-24-1

>  <ALogP> (861)
4.547

>  <HBA_Count> (861)
2

>  <HBD_Count> (861)
1

>  <Num_RotatableBonds> (861)
4

$$$$
triclabendazole.cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0239    2.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  9  1  0  0  0  0
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 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (862)
1379

>  <Formula> (862)
C14H9Cl3N2OS

>  <MolWeight> (862)
359.65806

>  <Item Name> (862)
Triclabendazole

>  <Catalog Number> (862)
S4114

>  <Synonyms> (862)
N/A

>  <Target> (862)
Microtubule Associated

>  <Form> (862)
Free Base

>  <URL> (862)
http://www.selleckchem.com/products/triclabendazole.html

>  <CAS Number> (862)
68786-66-3

>  <ALogP> (862)
5.982

>  <HBA_Count> (862)
2

>  <HBD_Count> (862)
1

>  <Num_RotatableBonds> (862)
3

$$$$
Trometamol.cdx
csChFnd80/05111810312D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    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
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  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <Mol_ID> (863)
1380

>  <Formula> (863)
C4H11NO3

>  <MolWeight> (863)
121.13504

>  <Item Name> (863)
Trometamol

>  <Catalog Number> (863)
S4176

>  <Synonyms> (863)
N/A

>  <Target> (863)
COX

>  <Form> (863)
Free Base

>  <URL> (863)
http://www.selleckchem.com/products/trometamol.html

>  <CAS Number> (863)
77-86-1

>  <ALogP> (863)
-2.381

>  <HBA_Count> (863)
0

>  <HBD_Count> (863)
4

>  <Num_RotatableBonds> (863)
3

$$$$
Uracil.cdx
csChFnd80/05111810312D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    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
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (864)
1381

>  <Formula> (864)
C4H4N2O2

>  <MolWeight> (864)
112.08676

>  <Item Name> (864)
Uracil

>  <Catalog Number> (864)
S4177

>  <Synonyms> (864)
N/A

>  <Target> (864)
Others

>  <Form> (864)
Free Base

>  <URL> (864)
http://www.selleckchem.com/products/uracil.html

>  <CAS Number> (864)
66-22-8

>  <ALogP> (864)
-1.012

>  <HBA_Count> (864)
2

>  <HBD_Count> (864)
2

>  <Num_RotatableBonds> (864)
0

$$$$
Primaquine diphosphate.cdx
csChFnd80/05111810312D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (865)
1391

>  <Formula> (865)
C15H27N3O9P2

>  <MolWeight> (865)
455.337102

>  <Item Name> (865)
Primaquine Diphosphate

>  <Catalog Number> (865)
S4237

>  <Synonyms> (865)
N/A

>  <Target> (865)
Antifection

>  <Form> (865)
Diphosphate

>  <URL> (865)
http://www.selleckchem.com/products/primaquine-diphosphate.html

>  <CAS Number> (865)
63-45-6

>  <ALogP> (865)
1.062

>  <HBA_Count> (865)
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>  <HBD_Count> (865)
2

>  <Num_RotatableBonds> (865)
6

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (866)
1393

>  <Formula> (866)
C16H19N3O4S

>  <MolWeight> (866)
349.40476

>  <Item Name> (866)
Resminostat (RAS2410)

>  <Catalog Number> (866)
S2693

>  <Synonyms> (866)
4SC-201, BYK408740

>  <Target> (866)
HDAC

>  <Form> (866)
Free Base

>  <URL> (866)
http://www.selleckchem.com/products/resminostat-ras2410.html

>  <CAS Number> (866)
864814-88-0

>  <ALogP> (866)
1.837

>  <HBA_Count> (866)
3

>  <HBD_Count> (866)
1

>  <Num_RotatableBonds> (866)
6

$$$$
Aminothiazole.cdx
csChFnd80/05111810312D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (867)
1394

>  <Formula> (867)
C3H4N2S

>  <MolWeight> (867)
100.14226

>  <Item Name> (867)
Aminothiazole

>  <Catalog Number> (867)
S4198

>  <Synonyms> (867)
N/A

>  <Target> (867)
Antifection

>  <Form> (867)
Free Base

>  <URL> (867)
http://www.selleckchem.com/products/aminothiazole.html

>  <CAS Number> (867)
96-50-4

>  <ALogP> (867)
0.08

>  <HBA_Count> (867)
1

>  <HBD_Count> (867)
1

>  <Num_RotatableBonds> (867)
0

$$$$
Bemegride.cdx
csChFnd80/05111810312D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (868)
1396

>  <Formula> (868)
C8H13NO2

>  <MolWeight> (868)
155.19432

>  <Item Name> (868)
Bemegride

>  <Catalog Number> (868)
S4197

>  <Synonyms> (868)
N/A

>  <Target> (868)
GABA Receptor

>  <Form> (868)
Free Base

>  <URL> (868)
http://www.selleckchem.com/products/bemegride.html

>  <CAS Number> (868)
64-65-3

>  <ALogP> (868)
0.578

>  <HBA_Count> (868)
2

>  <HBD_Count> (868)
1

>  <Num_RotatableBonds> (868)
1

$$$$
Broxyquinoline.cdx
csChFnd80/05111810312D

 13 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (869)
1398

>  <Formula> (869)
C9H5Br2NO

>  <MolWeight> (869)
302.9501

>  <Item Name> (869)
Broxyquinoline

>  <Catalog Number> (869)
S4195

>  <Synonyms> (869)
N/A

>  <Target> (869)
Antifection

>  <Form> (869)
Free Base

>  <URL> (869)
http://www.selleckchem.com/products/broxyquinoline.html

>  <CAS Number> (869)
521-74-4

>  <ALogP> (869)
3.271

>  <HBA_Count> (869)
1

>  <HBD_Count> (869)
1

>  <Num_RotatableBonds> (869)
0

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/05111810312D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (870)
1400

>  <Formula> (870)
C23H32O4

>  <MolWeight> (870)
372.49778

>  <Item Name> (870)
Deoxycorticosterone acetate

>  <Catalog Number> (870)
S4243

>  <Synonyms> (870)
N/A

>  <Target> (870)
Adrenergic Receptor

>  <Form> (870)
Free Base

>  <URL> (870)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

>  <CAS Number> (870)
56-47-3

>  <ALogP> (870)
3.567

>  <HBA_Count> (870)
4

>  <HBD_Count> (870)
0

>  <Num_RotatableBonds> (870)
4

$$$$
dirithromycin.cdx
csChFnd80/05111810312D

 60 63  0  0  0  0  0  0  0  0999 V2000
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    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
    9.6784    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    9.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   10.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13  8  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  6  0  0  0
 17 35  1  1  0  0  0
 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 23 48  1  1  0  0  0
 23 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
 20 52  1  6  0  0  0
 25 28  1  6  0  0  0
 21 53  1  6  0  0  0
 40 54  1  6  0  0  0
 41 55  1  1  0  0  0
 42 56  1  1  0  0  0
 42 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 36  1  1  0  0  0
 27 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
>  <Mol_ID> (871)
1401

>  <Formula> (871)
C42H78N2O14

>  <MolWeight> (871)
835.07372

>  <Item Name> (871)
Dirithromycin

>  <Catalog Number> (871)
S4213

>  <Synonyms> (871)
N/A

>  <Target> (871)
Antifection

>  <Form> (871)
Free Base

>  <URL> (871)
http://www.selleckchem.com/products/dirithromycin.html

>  <CAS Number> (871)
62013-04-1

>  <ALogP> (871)
1.869

>  <HBA_Count> (871)
10

>  <HBD_Count> (871)
3

>  <Num_RotatableBonds> (871)
12

$$$$
domiphen bromide.cdx
csChFnd80/05111810312D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    3.4537    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (872)
1402

>  <Formula> (872)
C22H40BrNO

>  <MolWeight> (872)
414.4631

>  <Item Name> (872)
Domiphen Bromide

>  <Catalog Number> (872)
S4186

>  <Synonyms> (872)
N/A

>  <Target> (872)
Others

>  <Form> (872)
Free Base

>  <URL> (872)
http://www.selleckchem.com/products/domiphen-bromide.html

>  <CAS Number> (872)
538-71-6

>  <ALogP> (872)
3.157

>  <HBA_Count> (872)
1

>  <HBD_Count> (872)
0

>  <Num_RotatableBonds> (872)
15

$$$$
Doxylamine succinate.cdx
csChFnd80/05111810312D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.8384   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   10.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   11.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    8.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4333    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457    6.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0678    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2802    1.4024    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  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
  7 14  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
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (873)
1403

>  <Formula> (873)
C21H28N2O5

>  <MolWeight> (873)
388.45742

>  <Item Name> (873)
Doxylamine Succinate

>  <Catalog Number> (873)
S4240

>  <Synonyms> (873)
N/A

>  <Target> (873)
Histamine Receptor

>  <Form> (873)
Succinate

>  <URL> (873)
http://www.selleckchem.com/products/doxylamine-succinate.html

>  <CAS Number> (873)
562-10-7

>  <ALogP> (873)
-0.527

>  <HBA_Count> (873)
4

>  <HBD_Count> (873)
0

>  <Num_RotatableBonds> (873)
9

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/05111810312D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   15.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   13.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (874)
1404

>  <Formula> (874)
C18H23N3O5

>  <MolWeight> (874)
361.39232

>  <Item Name> (874)
Ethacridine lactate monohydrate

>  <Catalog Number> (874)
S4196

>  <Synonyms> (874)
N/A

>  <Target> (874)
Antifection

>  <Form> (874)
Lactate

>  <URL> (874)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

>  <CAS Number> (874)
6402-23-9

>  <ALogP> (874)
1.592

>  <HBA_Count> (874)
3

>  <HBD_Count> (874)
3

>  <Num_RotatableBonds> (874)
3

$$$$
Florfenicol.cdx
csChFnd80/05111810312D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (875)
1405

>  <Formula> (875)
C12H14Cl2FNO4S

>  <MolWeight> (875)
358.2132632

>  <Item Name> (875)
Florfenicol

>  <Catalog Number> (875)
S4201

>  <Synonyms> (875)
N/A

>  <Target> (875)
Antifection

>  <Form> (875)
Free Base

>  <URL> (875)
http://www.selleckchem.com/products/florfenicol.html

>  <CAS Number> (875)
73231-34-2

>  <ALogP> (875)
1.597

>  <HBA_Count> (875)
3

>  <HBD_Count> (875)
2

>  <Num_RotatableBonds> (875)
6

$$$$
Furaltadone HCl.cdx
csChFnd80/05111810312D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.9579    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5670    1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069    3.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    4.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846    3.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1237    3.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8867    5.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    5.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3749    3.2355    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4664    1.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5390    4.0132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1973    4.1319    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (876)
1406

>  <Formula> (876)
C13H17ClN4O6

>  <MolWeight> (876)
360.75028

>  <Item Name> (876)
Furaltadone HCl

>  <Catalog Number> (876)
S4203

>  <Synonyms> (876)
N/A

>  <Target> (876)
Antifection

>  <Form> (876)
Hydrochloride

>  <URL> (876)
http://www.selleckchem.com/products/furaltadone-hcl.html

>  <CAS Number> (876)
3759-92-0

>  <ALogP> (876)
1.337

>  <HBA_Count> (876)
5

>  <HBD_Count> (876)
0

>  <Num_RotatableBonds> (876)
5

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/05111810312D

 36 37  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.9167    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8371    4.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7196    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.1094    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.4094    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.5511    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  1 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
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 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
  9 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (877)
1407

>  <Formula> (877)
C26H30ClN3O6

>  <MolWeight> (877)
515.9859

>  <Item Name> (877)
Nicardipine HCl

>  <Catalog Number> (877)
S4181

>  <Synonyms> (877)
N/A

>  <Target> (877)
Calcium Channel

>  <Form> (877)
Hydrochloride

>  <URL> (877)
http://www.selleckchem.com/products/nicardipine-hcl.html

>  <CAS Number> (877)
54527-84-3

>  <ALogP> (877)
3.87

>  <HBA_Count> (877)
4

>  <HBD_Count> (877)
1

>  <Num_RotatableBonds> (877)
11

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/05111810312D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1973    2.1997    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 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
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (878)
1409

>  <Formula> (878)
C11H12ClN5

>  <MolWeight> (878)
249.69948

>  <Item Name> (878)
Phenazopyridine HCl

>  <Catalog Number> (878)
S4235

>  <Synonyms> (878)
N/A

>  <Target> (878)
Sodium Channel

>  <Form> (878)
Hydrochloride

>  <URL> (878)
http://www.selleckchem.com/products/paromomycin-sulfate.html

>  <CAS Number> (878)
136-40-3

>  <ALogP> (878)
3.015

>  <HBA_Count> (878)
3

>  <HBD_Count> (878)
2

>  <Num_RotatableBonds> (878)
2

$$$$
Serotonin hydrochloride.cdx
csChFnd80/05111810312D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    3.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6346    2.3625    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
  1 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
M  END
>  <Mol_ID> (879)
1410

>  <Formula> (879)
C10H13ClN2O

>  <MolWeight> (879)
212.67602

>  <Item Name> (879)
Serotonin HCl

>  <Catalog Number> (879)
S4244

>  <Synonyms> (879)
N/A

>  <Target> (879)
5-HT Receptor

>  <Form> (879)
Hydrochloride

>  <URL> (879)
http://www.selleckchem.com/products/serotonin-hcl.html

>  <CAS Number> (879)
153-98-0

>  <ALogP> (879)
1.69

>  <HBA_Count> (879)
0

>  <HBD_Count> (879)
3

>  <Num_RotatableBonds> (879)
2

$$$$
Sodium ascorbate.cdx
csChFnd80/05111810312D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (880)
1411

>  <Formula> (880)
C6H10NaO6

>  <MolWeight> (880)
201.12977

>  <Item Name> (880)
Sodium ascorbate

>  <Catalog Number> (880)
S4245

>  <Synonyms> (880)
N/A

>  <Target> (880)
Vitamin

>  <Form> (880)
Sodium Salt

>  <URL> (880)
http://www.selleckchem.com/products/sodium-ascorbate.html

>  <CAS Number> (880)
134-03-2

>  <ALogP> (880)
-2.229

>  <HBA_Count> (880)
2

>  <HBD_Count> (880)
4

>  <Num_RotatableBonds> (880)
2

$$$$
teriflunomide.cdx
csChFnd80/05111810312D

 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
    3.6373    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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> (881)
1413

>  <Formula> (881)
C12H9F3N2O2

>  <MolWeight> (881)
270.2072696

>  <Item Name> (881)
Teriflunomide

>  <Catalog Number> (881)
S4169

>  <Synonyms> (881)
N/A

>  <Target> (881)
Dehydrogenase,Immunology & Inflammation 

>  <Form> (881)
Free Base

>  <URL> (881)
http://www.selleckchem.com/products/teriflunomide.html

>  <CAS Number> (881)
108605-62-5

>  <ALogP> (881)
2.091

>  <HBA_Count> (881)
1

>  <HBD_Count> (881)
2

>  <Num_RotatableBonds> (881)
3

$$$$
Valnemulin HCl.cdx
csChFnd80/05111810312D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    4.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    5.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    7.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.3334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    5.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7994    4.9935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3768    7.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1780    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    3.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    5.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    0.6624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  9 12  2  0  0  0  0
  3 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
  5 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
  2 39  1  1  0  0  0
 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (882)
1414

>  <Formula> (882)
C31H53ClN2O5S

>  <MolWeight> (882)
601.28092

>  <Item Name> (882)
Valnemulin HCl

>  <Catalog Number> (882)
S4216

>  <Synonyms> (882)
N/A

>  <Target> (882)
Antifection

>  <Form> (882)
Hydrochloride

>  <URL> (882)
http://www.selleckchem.com/products/valnemulin-hcl.html

>  <CAS Number> (882)
133868-46-9

>  <ALogP> (882)
4.048

>  <HBA_Count> (882)
4

>  <HBD_Count> (882)
3

>  <Num_RotatableBonds> (882)
10

$$$$
cetrimonium bromide.cdx
csChFnd80/05111810312D

 21 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9162    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7659    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    1.0725    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   20.6156    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3031    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2378    0.3529    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (883)
1416

>  <Formula> (883)
C19H42BrN

>  <MolWeight> (883)
364.44748

>  <Item Name> (883)
Cetrimonium Bromide

>  <Catalog Number> (883)
S4242

>  <Synonyms> (883)
N/A

>  <Target> (883)
Antifection

>  <Form> (883)
Free Base

>  <URL> (883)
http://www.selleckchem.com/products/cetrimonium-bromide.html

>  <CAS Number> (883)
57-09-0

>  <ALogP> (883)
3.35

>  <HBA_Count> (883)
0

>  <HBD_Count> (883)
0

>  <Num_RotatableBonds> (883)
15

$$$$
Difluprednate.cdx
csChFnd80/05111810312D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4375    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    3.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8623    4.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2871    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2871    5.5999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6085    7.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6548    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0438    8.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438    9.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    8.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    9.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    2.7999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    2.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    4.8927    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  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
  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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 12 31  1  1  0  0  0
 14 32  1  1  0  0  0
  4 33  1  1  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
  7 36  1  6  0  0  0
  1 37  2  0  0  0  0
 17 18  1  1  0  0  0
 17 25  1  6  0  0  0
  9 38  1  1  0  0  0
M  END
>  <Mol_ID> (884)
1418

>  <Formula> (884)
C27H34F2O7

>  <MolWeight> (884)
508.5514664

>  <Item Name> (884)
Difluprednate

>  <Catalog Number> (884)
S4095

>  <Synonyms> (884)
N/A

>  <Target> (884)
Others

>  <Form> (884)
Free Base

>  <URL> (884)
http://www.selleckchem.com/products/difluprednate.html

>  <CAS Number> (884)
23674-86-4

>  <ALogP> (884)
3.108

>  <HBA_Count> (884)
6

>  <HBD_Count> (884)
1

>  <Num_RotatableBonds> (884)
8

$$$$
Droperidol.cdx
csChFnd80/05111810312D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   15.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   12.5462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   13.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   14.8163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   13.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   11.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522   10.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    8.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543    8.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    9.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   10.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    7.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    6.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    5.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6310    6.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    3.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378    2.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5699    1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9392    1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4443    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3698    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  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
 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
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (885)
1420

>  <Formula> (885)
C22H22FN3O2

>  <MolWeight> (885)
379.4273832

>  <Item Name> (885)
Droperidol

>  <Catalog Number> (885)
S4096

>  <Synonyms> (885)
N/A

>  <Target> (885)
Dopamine Receptor

>  <Form> (885)
Free Base

>  <URL> (885)
http://www.selleckchem.com/products/droperidol.html

>  <CAS Number> (885)
548-73-2

>  <ALogP> (885)
3.049

>  <HBA_Count> (885)
2

>  <HBD_Count> (885)
1

>  <Num_RotatableBonds> (885)
6

$$$$
Dydrogesterone.cdx
csChFnd80/05111810312D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  1  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  1  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  1  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   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
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   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  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
  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
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  1  0  0  0
  5 25  1  6  0  0  0
 11 26  1  6  0  0  0
  2 27  2  0  0  0  0
M  END
>  <Mol_ID> (886)
1421

>  <Formula> (886)
C21H28O2

>  <MolWeight> (886)
312.44582

>  <Item Name> (886)
Dydrogesterone

>  <Catalog Number> (886)
S4097

>  <Synonyms> (886)
N/A

>  <Target> (886)
Others

>  <Form> (886)
Free Base

>  <URL> (886)
http://www.selleckchem.com/products/dydrogesterone.html

>  <CAS Number> (886)
152-62-5

>  <ALogP> (886)
3.415

>  <HBA_Count> (886)
2

>  <HBD_Count> (886)
0

>  <Num_RotatableBonds> (886)
1

$$$$
Eprosartan mesylate.cdx
csChFnd80/05111810312D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9058    7.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    6.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    5.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    6.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    7.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    8.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    5.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    8.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    7.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2799    6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9859    7.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0423    8.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    5.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4581    3.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    3.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6726    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9212    1.5994    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6981    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3325    9.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6638   10.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9540   11.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2853   12.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    6.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    4.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9220    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  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
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  2  0  0  0  0
  7 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (887)
1422

>  <Formula> (887)
C24H28N2O7S2

>  <MolWeight> (887)
520.61832

>  <Item Name> (887)
Eprosartan Mesylate

>  <Catalog Number> (887)
S4102

>  <Synonyms> (887)
N/A

>  <Target> (887)
RAAS

>  <Form> (887)
Mesylate

>  <URL> (887)
http://www.selleckchem.com/products/eprosartan-mesylate.html

>  <CAS Number> (887)
144143-96-4

>  <ALogP> (887)
4.418

>  <HBA_Count> (887)
3

>  <HBD_Count> (887)
0

>  <Num_RotatableBonds> (887)
10

$$$$
Esmolol hydrochloride.cdx
csChFnd80/05111810312D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    7.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    9.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    9.1049    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8065    1.4793    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  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  2 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
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (888)
1423

>  <Formula> (888)
C16H26ClNO4

>  <MolWeight> (888)
331.83494

>  <Item Name> (888)
Esmolol HCl

>  <Catalog Number> (888)
S4100

>  <Synonyms> (888)
N/A

>  <Target> (888)
Adrenergic Receptor

>  <Form> (888)
Hydrochloride

>  <URL> (888)
http://www.selleckchem.com/products/esmolol-hcl.html

>  <CAS Number> (888)
81161-17-3, 81147-92-4(free base)

>  <ALogP> (888)
2.36

>  <HBA_Count> (888)
3

>  <HBD_Count> (888)
2

>  <Num_RotatableBonds> (888)
10

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
   10.2709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3709    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4782    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3831    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    3.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5331    4.7777    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (889)
1424

>  <Formula> (889)
C15H21ClN2O2

>  <MolWeight> (889)
296.79244

>  <Item Name> (889)
Fenspiride HCl
Fenspiride HCl

>  <Catalog Number> (889)
S4090

>  <Synonyms> (889)
N/A

>  <Target> (889)
Phospholipase (e.g. PLA)

>  <Form> (889)
Hydrochloride

>  <URL> (889)
http://www.selleckchem.com/products/Fenspiride-hcl.html

>  <CAS Number> (889)
5053-08-7, 5053-06-5(free base)

>  <ALogP> (889)
2.089

>  <HBA_Count> (889)
2

>  <HBD_Count> (889)
1

>  <Num_RotatableBonds> (889)
3

$$$$
flumethasone.cdx
csChFnd80/05111810312D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  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
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 17 27  1  6  0  0  0
  7 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (890)
1425

>  <Formula> (890)
C22H28F2O5

>  <MolWeight> (890)
410.4515264

>  <Item Name> (890)
Flumethasone

>  <Catalog Number> (890)
S4088

>  <Synonyms> (890)
N/A

>  <Target> (890)
Glucocorticoid Receptor

>  <Form> (890)
Free Base

>  <URL> (890)
http://www.selleckchem.com/products/flumethasone.html

>  <CAS Number> (890)
2135-17-3

>  <ALogP> (890)
1.546

>  <HBA_Count> (890)
2

>  <HBD_Count> (890)
2

>  <Num_RotatableBonds> (890)
2

$$$$
Halcinonide.cdx
csChFnd80/05111810312D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    1.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7769    2.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    2.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2643    4.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0659    4.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    4.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5505    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    3.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6692    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6320    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    7.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    6.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    4.1154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    0.9715    0.0000 H   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
    3.2375    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    5.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    7.6063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8060    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    4.6975    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  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
 17 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  2 26  2  0  0  0  0
  5 27  1  1  0  0  0
 14 28  1  1  0  0  0
 19 17  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  6  0  0  0
 18 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (891)
1427

>  <Formula> (891)
C24H32ClFO5

>  <MolWeight> (891)
454.9592832

>  <Item Name> (891)
Halcinonide

>  <Catalog Number> (891)
S4098

>  <Synonyms> (891)
N/A

>  <Target> (891)
Immunology & Inflammation related

>  <Form> (891)
Free Base

>  <URL> (891)
http://www.selleckchem.com/products/halcinonide.html

>  <CAS Number> (891)
3093-35-4

>  <ALogP> (891)
2.384

>  <HBA_Count> (891)
4

>  <HBD_Count> (891)
1

>  <Num_RotatableBonds> (891)
2

$$$$
halobetasol propionate .cdx
csChFnd80/05111810312D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  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
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (892)
1428

>  <Formula> (892)
C25H31ClF2O5

>  <MolWeight> (892)
484.9604464

>  <Item Name> (892)
Halobetasol Propionate

>  <Catalog Number> (892)
S4089

>  <Synonyms> (892)
N/A

>  <Target> (892)
Phospholipase (e.g. PLA)

>  <Form> (892)
Free Base

>  <URL> (892)
http://www.selleckchem.com/products/halobetasol-propionate.html

>  <CAS Number> (892)
66852-54-8

>  <ALogP> (892)
3.797

>  <HBA_Count> (892)
4

>  <HBD_Count> (892)
1

>  <Num_RotatableBonds> (892)
5

$$$$
ifenprodil tartrate.cdx
csChFnd80/05111810312D

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.9021    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496   10.5997    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    9.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115   10.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3541    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1954    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9872    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1954    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6160    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0367    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2449    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4574    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6698    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6698    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4574    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2449    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4623    5.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6748    6.0934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2541    6.0910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4623    3.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8830    5.3958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.6748    7.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0912    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8830    4.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2995    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0912    7.4885    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
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 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  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
 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
 25 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 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
 41 35  1  0  0  0  0
 39 42  1  0  0  0  0
 42 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 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 49 52  2  0  0  0  0
 50 53  1  0  0  0  0
 53 55  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 50 54  1  6  0  0  0
 53 56  1  6  0  0  0
M  END
>  <Mol_ID> (893)
1429

>  <Formula> (893)
C46H60N2O10

>  <MolWeight> (893)
800.976

>  <Item Name> (893)
Ifenprodil Tartrate

>  <Catalog Number> (893)
S4091

>  <Synonyms> (893)
N/A

>  <Target> (893)
NMDAR

>  <Form> (893)
Tartrate

>  <URL> (893)
http://www.selleckchem.com/products/ifenprodil-tartrate.html

>  <CAS Number> (893)
23210-58-4

>  <ALogP> (893)
0.638

>  <HBA_Count> (893)
2

>  <HBD_Count> (893)
6

>  <Num_RotatableBonds> (893)
13

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/05111810312D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8710    1.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6774    4.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0776    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6628    1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721    3.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0429    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8256    1.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2871    3.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    4.0196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7132    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9262    4.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    3.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3513    4.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1386    1.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0251    0.4105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    5.4198    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 15  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  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
 16 23  1  1  0  0  0
M  END
>  <Mol_ID> (894)
1430

>  <Formula> (894)
C18H30ClNO3

>  <MolWeight> (894)
343.8887

>  <Item Name> (894)
Levobetaxolol HCl

>  <Catalog Number> (894)
S4085

>  <Synonyms> (894)
N/A

>  <Target> (894)
Adrenergic Receptor

>  <Form> (894)
Hydrochloride

>  <URL> (894)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

>  <CAS Number> (894)
116209-55-3, 93221-48-8(free base)

>  <ALogP> (894)
2.959

>  <HBA_Count> (894)
2

>  <HBD_Count> (894)
2

>  <Num_RotatableBonds> (894)
11

$$$$
lomerizine hydrochloride.cdx
csChFnd80/05111810312D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.8626    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4378    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6502    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2253    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2253    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8626    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0751   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2875   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   22.4270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4270    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
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  2  6  1  0  0  0  0
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  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (895)
1431

>  <Formula> (895)
C27H32Cl2F2N2O3

>  <MolWeight> (895)
541.4573864

>  <Item Name> (895)
Lomerizine 2HCl

>  <Catalog Number> (895)
S4084

>  <Synonyms> (895)
N/A

>  <Target> (895)
Calcium Channel

>  <Form> (895)
Dihydrochloride

>  <URL> (895)
http://www.selleckchem.com/products/lomerizine-hcl.html

>  <CAS Number> (895)
101477-54-7, 101477-55-8(free base)

>  <ALogP> (895)
6.182

>  <HBA_Count> (895)
3

>  <HBD_Count> (895)
0

>  <Num_RotatableBonds> (895)
8

$$$$
loxapine succinate.cdx
csChFnd80/05111810312D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.6231    8.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5070    7.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2043    9.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    8.3678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2031    5.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    7.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    9.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597    7.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    5.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    5.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2247    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  7  1  0  0  0  0
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  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
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 10 15  1  0  0  0  0
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 16 21  2  0  0  0  0
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M  END
>  <Mol_ID> (896)
1432

>  <Formula> (896)
C22H24ClN3O5

>  <MolWeight> (896)
445.89606

>  <Item Name> (896)
Loxapine Succinate

>  <Catalog Number> (896)
S4086

>  <Synonyms> (896)
N/A

>  <Target> (896)
5-HT Receptor,Dopamine Receptor

>  <Form> (896)
Succinate

>  <URL> (896)
http://www.selleckchem.com/products/loxapine-succinate.html

>  <CAS Number> (896)
27833-64-3

>  <ALogP> (896)
0.039

>  <HBA_Count> (896)
4

>  <HBD_Count> (896)
0

>  <Num_RotatableBonds> (896)
4

$$$$
Pramoxine hydrochloride.cdx
csChFnd80/05111810312D

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   14.6182    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.2536    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2989    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5072    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (897)
1435

>  <Formula> (897)
C17H28ClNO3

>  <MolWeight> (897)
329.86212

>  <Item Name> (897)
Pramoxine HCl

>  <Catalog Number> (897)
S4092

>  <Synonyms> (897)
N/A

>  <Target> (897)
Others

>  <Form> (897)
Hydrochloride

>  <URL> (897)
http://www.selleckchem.com/products/pramoxine-hcl.html

>  <CAS Number> (897)
637-58-1

>  <ALogP> (897)
3.396

>  <HBA_Count> (897)
3

>  <HBD_Count> (897)
0

>  <Num_RotatableBonds> (897)
9

$$$$
spiramycin.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (898)
1437

>  <Formula> (898)
C43H74N2O14

>  <MolWeight> (898)
843.05266

>  <Item Name> (898)
Spiramycin

>  <Catalog Number> (898)
S4082

>  <Synonyms> (898)
N/A

>  <Target> (898)
Antifection

>  <Form> (898)
Free Base

>  <URL> (898)
http://www.selleckchem.com/products/spiramycin.html

>  <CAS Number> (898)
8025-81-8

>  <ALogP> (898)
2.049

>  <HBA_Count> (898)
10

>  <HBD_Count> (898)
3

>  <Num_RotatableBonds> (898)
11

$$$$
Voglibose.cdx
csChFnd80/05111810312D

 18 18  0  0  0  0  0  0  0  0999 V2000
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    1.2124    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 15 17  1  0  0  0  0
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M  END
>  <Mol_ID> (899)
1438

>  <Formula> (899)
C10H21NO7

>  <MolWeight> (899)
267.27624

>  <Item Name> (899)
Voglibose

>  <Catalog Number> (899)
S4101

>  <Synonyms> (899)
N/A

>  <Target> (899)
Others

>  <Form> (899)
Free Base

>  <URL> (899)
http://www.selleckchem.com/products/voglibose.html

>  <CAS Number> (899)
83480-29-9

>  <ALogP> (899)
-4.083

>  <HBA_Count> (899)
0

>  <HBD_Count> (899)
7

>  <Num_RotatableBonds> (899)
5

$$$$
Azaperone.cdx
csChFnd80/05111810312D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.2338    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    2.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7711    2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0608    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    1.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2811    3.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7353    3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5843    4.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4521    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4115    4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8858    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8451    4.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5419    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9419    3.6728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 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 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (900)
1440

>  <Formula> (900)
C19H22FN3O

>  <MolWeight> (900)
327.3958832

>  <Item Name> (900)
Azaperone

>  <Catalog Number> (900)
S4219

>  <Synonyms> (900)
N/A

>  <Target> (900)
Dopamine Receptor

>  <Form> (900)
Free Base

>  <URL> (900)
http://www.selleckchem.com/products/azaperone.html

>  <CAS Number> (900)
1649-18-9

>  <ALogP> (900)
3.368

>  <HBA_Count> (900)
2

>  <HBD_Count> (900)
0

>  <Num_RotatableBonds> (900)
6

$$$$
Benzbromarone .cdx
csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.8123    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    2.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8123    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0108    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    4.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7552    0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    3.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8780    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3379    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    2.3232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8350    7.0164    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7218    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 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
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (901)
1441

>  <Formula> (901)
C17H12Br2O3

>  <MolWeight> (901)
424.08338

>  <Item Name> (901)
Benzbromarone

>  <Catalog Number> (901)
S4221

>  <Synonyms> (901)
N/A

>  <Target> (901)
P450 (e.g. CYP17)

>  <Form> (901)
Free Base

>  <URL> (901)
http://www.selleckchem.com/products/benzbromarone.html

>  <CAS Number> (901)
3562-84-3

>  <ALogP> (901)
5.604

>  <HBA_Count> (901)
2

>  <HBD_Count> (901)
1

>  <Num_RotatableBonds> (901)
3

$$$$
Benzethonium chloride.cdx
csChFnd80/05111810312D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 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
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 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
M  END
>  <Mol_ID> (902)
1442

>  <Formula> (902)
C27H42ClNO2

>  <MolWeight> (902)
448.08088

>  <Item Name> (902)
Benzethonium chloride

>  <Catalog Number> (902)
S4162

>  <Synonyms> (902)
N/A

>  <Target> (902)
AChR

>  <Form> (902)
Chloride

>  <URL> (902)
http://www.selleckchem.com/products/benzethonium-chloride.html

>  <CAS Number> (902)
121-54-0

>  <ALogP> (902)
2.147

>  <HBA_Count> (902)
2

>  <HBD_Count> (902)
0

>  <Num_RotatableBonds> (902)
12

$$$$
Benzoic acid .cdx
csChFnd80/05111810312D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (903)
1443

>  <Formula> (903)
C7H6O2

>  <MolWeight> (903)
122.12134

>  <Item Name> (903)
Benzoic acid

>  <Catalog Number> (903)
S4161

>  <Synonyms> (903)
N/A

>  <Target> (903)
Others

>  <Form> (903)
Free Base

>  <URL> (903)
http://www.selleckchem.com/products/benzoic-acid.html

>  <CAS Number> (903)
65-85-0

>  <ALogP> (903)
1.459

>  <HBA_Count> (903)
1

>  <HBD_Count> (903)
0

>  <Num_RotatableBonds> (903)
1

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/05111810312D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.1553    8.8185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    7.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4321    9.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7934    8.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8842    7.3147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5911    7.0707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   10.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    6.2932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3277    9.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    7.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   11.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403   11.0771    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4130    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    4.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    2.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296    1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    6.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    5.0221    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 24  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 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
M  END
>  <Mol_ID> (904)
1444

>  <Formula> (904)
C16H17N2NaO4S

>  <MolWeight> (904)
356.37195

>  <Item Name> (904)
Penicillin G Sodium

>  <Catalog Number> (904)
S4160

>  <Synonyms> (904)
N/A

>  <Target> (904)
Antifection

>  <Form> (904)
Sodium Salt

>  <URL> (904)
http://www.selleckchem.com/products/benzylpenicillin-sodium.html

>  <CAS Number> (904)
69-57-8

>  <ALogP> (904)
-0.35

>  <HBA_Count> (904)
2

>  <HBD_Count> (904)
1

>  <Num_RotatableBonds> (904)
4

$$$$
Bezafibrate .cdx
csChFnd80/05111810312D

 25 26  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
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    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
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (905)
1445

>  <Formula> (905)
C19H20ClNO4

>  <MolWeight> (905)
361.8194

>  <Item Name> (905)
Bezafibrate

>  <Catalog Number> (905)
S4159

>  <Synonyms> (905)
N/A

>  <Target> (905)
PPAR

>  <Form> (905)
Free Base

>  <URL> (905)
http://www.selleckchem.com/products/bezafibrate.html

>  <CAS Number> (905)
41859-67-0

>  <ALogP> (905)
3.868

>  <HBA_Count> (905)
3

>  <HBD_Count> (905)
1

>  <Num_RotatableBonds> (905)
7

$$$$
chlorocresol.cdx
csChFnd80/05111810312D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (906)
1446

>  <Formula> (906)
C7H7ClO

>  <MolWeight> (906)
142.58288

>  <Item Name> (906)
Chlorocresol

>  <Catalog Number> (906)
S4209

>  <Synonyms> (906)
N/A

>  <Target> (906)
Calcium Channel

>  <Form> (906)
Free Base

>  <URL> (906)
http://www.selleckchem.com/products/chlorocresol.html

>  <CAS Number> (906)
59-50-7

>  <ALogP> (906)
2.738

>  <HBA_Count> (906)
0

>  <HBD_Count> (906)
1

>  <Num_RotatableBonds> (906)
0

$$$$
Chromocarb.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (907)
1447

>  <Formula> (907)
C10H6O4

>  <MolWeight> (907)
190.15224

>  <Item Name> (907)
Chromocarb

>  <Catalog Number> (907)
S4208

>  <Synonyms> (907)
N/A

>  <Target> (907)
Others

>  <Form> (907)
Free Bse

>  <URL> (907)
http://www.selleckchem.com/products/chromocarb.html

>  <CAS Number> (907)
4940-39-0

>  <ALogP> (907)
1.247

>  <HBA_Count> (907)
3

>  <HBD_Count> (907)
0

>  <Num_RotatableBonds> (907)
1

$$$$
Clofibric acid.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (908)
1448

>  <Formula> (908)
C10H11ClO3

>  <MolWeight> (908)
214.64554

>  <Item Name> (908)
Clofibric acid

>  <Catalog Number> (908)
S4207

>  <Synonyms> (908)
N/A

>  <Target> (908)
PPAR

>  <Form> (908)
Free Base

>  <URL> (908)
http://www.selleckchem.com/products/clofibric-acid.html

>  <CAS Number> (908)
882-09-7

>  <ALogP> (908)
2.755

>  <HBA_Count> (908)
2

>  <HBD_Count> (908)
0

>  <Num_RotatableBonds> (908)
3

$$$$
Cysteamine HCl.cdx
csChFnd80/05111810312D

  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
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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
M  END
>  <Mol_ID> (909)
1449

>  <Formula> (909)
C2H8ClNS

>  <MolWeight> (909)
113.60962

>  <Item Name> (909)
Cysteamine HCl

>  <Catalog Number> (909)
S4206

>  <Synonyms> (909)
N/A

>  <Target> (909)
Others

>  <Form> (909)
Hydrochloride

>  <URL> (909)
http://www.selleckchem.com/products/cysteamine-hcl.html

>  <CAS Number> (909)
156-57-0

>  <ALogP> (909)
0.166

>  <HBA_Count> (909)
0

>  <HBD_Count> (909)
1

>  <Num_RotatableBonds> (909)
1

$$$$
fidaxomicin.cdx
csChFnd80/05111810312D

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M  CFW   8 B_NG_STER 2
M  CFW  12 B_NG_STER 2
M  END
>  <Mol_ID> (910)
1452

>  <Formula> (910)
C52H74Cl2O18

>  <MolWeight> (910)
1058.03916

>  <Item Name> (910)
Fidaxomicin

>  <Catalog Number> (910)
S4227

>  <Synonyms> (910)
N/A

>  <Target> (910)
DNA/RNA Synthes

>  <Form> (910)
Free Base

>  <URL> (910)
http://www.selleckchem.com/products/fidaxomicin.html

>  <CAS Number> (910)
873857-62-6

>  <ALogP> (910)
7.774

>  <HBA_Count> (910)
11

>  <HBD_Count> (910)
7

>  <Num_RotatableBonds> (910)
15

$$$$
Fluorometholone Acetate.cdx
csChFnd80/05111810312D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (911)
1453

>  <Formula> (911)
C24H31FO5

>  <MolWeight> (911)
418.4983432

>  <Item Name> (911)
Fluorometholone Acetate

>  <Catalog Number> (911)
S4228

>  <Synonyms> (911)
N/A

>  <Target> (911)
Glucocorticoid Receptor

>  <Form> (911)
Free Base

>  <URL> (911)
http://www.selleckchem.com/products/fluorometholone-acetate.html

>  <CAS Number> (911)
3801-06-7

>  <ALogP> (911)
2.691

>  <HBA_Count> (911)
4

>  <HBD_Count> (911)
1

>  <Num_RotatableBonds> (911)
3

$$$$
Isosorbide.cdx
csChFnd80/05111810312D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.1287    1.8326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.6146    2.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    3.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    3.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    0.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    0.7452    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  1  9  1  6  0  0  0
  5 10  1  6  0  0  0
  4 11  1  6  0  0  0
  6 12  1  1  0  0  0
M  END
>  <Mol_ID> (912)
1454

>  <Formula> (912)
C6H10O4

>  <MolWeight> (912)
146.1412

>  <Item Name> (912)
Isosorbide

>  <Catalog Number> (912)
S4204

>  <Synonyms> (912)
N/A

>  <Target> (912)
Others

>  <Form> (912)
Free Base

>  <URL> (912)
http://www.selleckchem.com/products/isosorbide.html

>  <CAS Number> (912)
652-67-5

>  <ALogP> (912)
-1.408

>  <HBA_Count> (912)
2

>  <HBD_Count> (912)
2

>  <Num_RotatableBonds> (912)
0

$$$$
Liothyronine Sodium.cdx
csChFnd80/05111810312D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.0703    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516    1.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 22  2  0  0  0  0
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M  END
>  <Mol_ID> (913)
1455

>  <Formula> (913)
C15H11I3NNaO4

>  <MolWeight> (913)
672.95532

>  <Item Name> (913)
Liothyronine Sodium

>  <Catalog Number> (913)
S4217

>  <Synonyms> (913)
N/A

>  <Target> (913)
Others

>  <Form> (913)
Free Base

>  <URL> (913)
http://www.selleckchem.com/products/liothyronine-sodium.html

>  <CAS Number> (913)
55-06-1

>  <ALogP> (913)
2.452

>  <HBA_Count> (913)
1

>  <HBD_Count> (913)
2

>  <Num_RotatableBonds> (913)
5

$$$$
mevastatin.cdx
csChFnd80/05111810312D

 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
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   10.9073    9.1013    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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  5  7  1  0  0  0  0
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 18  8  1  0  0  0  0
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 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
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 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
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 24 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (914)
1456

>  <Formula> (914)
C23H34O5

>  <MolWeight> (914)
390.51306

>  <Item Name> (914)
Mevastatin

>  <Catalog Number> (914)
S4223

>  <Synonyms> (914)
N/A

>  <Target> (914)
HMG-CoA Reductase

>  <Form> (914)
Free Base

>  <URL> (914)
http://www.selleckchem.com/products/mevastatin.html

>  <CAS Number> (914)
73573-88-3

>  <ALogP> (914)
3.966

>  <HBA_Count> (914)
4

>  <HBD_Count> (914)
1

>  <Num_RotatableBonds> (914)
7

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/05111810312D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    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
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  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> (915)
1457

>  <Formula> (915)
C11H18ClNO

>  <MolWeight> (915)
215.71972

>  <Item Name> (915)
Mexiletine HCl

>  <Catalog Number> (915)
S4225

>  <Synonyms> (915)
N/A

>  <Target> (915)
Sodium Channel

>  <Form> (915)
Hydrochloride

>  <URL> (915)
http://www.selleckchem.com/products/mexiletine-hcl.html

>  <CAS Number> (915)
5370-01-4

>  <ALogP> (915)
2.716

>  <HBA_Count> (915)
1

>  <HBD_Count> (915)
1

>  <Num_RotatableBonds> (915)
3

$$$$
Montelukast sodium.cdx
csChFnd80/05111810312D

 42 45  0  0  0  0  0  0  0  0999 V2000
   12.8842    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    6.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065    6.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1847    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6719    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5215    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8842    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3092    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1442    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.5849    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.5215    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7340    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982    7.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0346    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8692    8.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865   10.5002    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 14  1  2  0  0  0  0
  2 20  1  0  0  0  0
  6  2  1  0  0  0  0
  7  2  1  0  0  0  0
 18  2  1  0  0  0  0
  5  3  1  0  0  0  0
 15  3  2  0  0  0  0
  4 16  1  0  0  0  0
  8  4  1  0  0  0  0
 35  4  2  0  0  0  0
 24  5  2  0  0  0  0
  6  7  1  0  0  0  0
 28  8  1  0  0  0  0
 36  8  1  0  0  0  0
 37  8  1  0  0  0  0
  9 18  1  0  0  0  0
 21  9  2  0  0  0  0
 30  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  2  0  0  0  0
 27 11  1  0  0  0  0
 12 17  1  0  0  0  0
 20 12  1  0  0  0  0
 13 19  1  0  0  0  0
 17 13  1  6  0  0  0
 33 13  2  0  0  0  0
 29 14  1  0  0  0  0
 26 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 38 16  2  0  0  0  0
 23 17  1  0  0  0  0
 19 27  2  0  0  0  0
 22 23  1  0  0  0  0
 32 24  1  0  0  0  0
 24 31  1  0  0  0  0
 25 29  2  0  0  0  0
 31 26  2  0  0  0  0
 39 27  1  0  0  0  0
 33 34  1  0  0  0  0
 34 39  2  0  0  0  0
 35 40  1  0  0  0  0
 41 38  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
>  <Mol_ID> (916)
1458

>  <Formula> (916)
C35H35ClNNaO3S

>  <MolWeight> (916)
608.16507

>  <Item Name> (916)
Montelukast Sodium

>  <Catalog Number> (916)
S4211

>  <Synonyms> (916)
N/A

>  <Target> (916)
LTR

>  <Form> (916)
Sodium Salt

>  <URL> (916)
http://www.selleckchem.com/products/montelukast-sodium.html

>  <CAS Number> (916)
151767-02-1

>  <ALogP> (916)
6.81

>  <HBA_Count> (916)
1

>  <HBD_Count> (916)
0

>  <Num_RotatableBonds> (916)
12

$$$$
Oxaprozin.cdx
csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1722    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1089    6.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8044    5.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9124    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    5.5159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0126    7.6086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  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
  7 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  7  1  0  0  0  0
  6 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  6  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (917)
1461

>  <Formula> (917)
C18H15NO3

>  <MolWeight> (917)
293.3166

>  <Item Name> (917)
Oxaprozin

>  <Catalog Number> (917)
S4230

>  <Synonyms> (917)
N/A

>  <Target> (917)
COX

>  <Form> (917)
Free Base

>  <URL> (917)
http://www.selleckchem.com/products/oxaprozin.html

>  <CAS Number> (917)
21256-18-8

>  <ALogP> (917)
3.59

>  <HBA_Count> (917)
3

>  <HBD_Count> (917)
0

>  <Num_RotatableBonds> (917)
5

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/05111810312D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4684    6.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087    7.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    6.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    8.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2632    5.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206    8.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3568    4.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.2953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2994    2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  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  9  2  0  0  0  0
  7 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
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 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
M  END
>  <Mol_ID> (918)
1462

>  <Formula> (918)
C17H29ClN2O3

>  <MolWeight> (918)
344.87676

>  <Item Name> (918)
Oxybuprocaine HCl

>  <Catalog Number> (918)
S4229

>  <Synonyms> (918)
N/A

>  <Target> (918)
Sodium Channel

>  <Form> (918)
Hydrochloride

>  <URL> (918)
http://www.selleckchem.com/products/oxybuprocaine-hcl.html

>  <CAS Number> (918)
5987-82-6

>  <ALogP> (918)
3.469

>  <HBA_Count> (918)
3

>  <HBD_Count> (918)
1

>  <Num_RotatableBonds> (918)
11

$$$$
pheniramine maleate .cdx
csChFnd80/05111810312D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (919)
1463

>  <Formula> (919)
C20H24N2O4

>  <MolWeight> (919)
356.41556

>  <Item Name> (919)
Pheniramine Maleate

>  <Catalog Number> (919)
S4045

>  <Synonyms> (919)
N/A

>  <Target> (919)
Histamine Receptor

>  <Form> (919)
Maleate

>  <URL> (919)
http://www.selleckchem.com/products/pheniramine-maleate.html

>  <CAS Number> (919)
132-20-7

>  <ALogP> (919)
0.036

>  <HBA_Count> (919)
3

>  <HBD_Count> (919)
0

>  <Num_RotatableBonds> (919)
7

$$$$
Pilocarpine HCl.cdx
csChFnd80/05111810312D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (920)
1464

>  <Formula> (920)
C11H17ClN2O2

>  <MolWeight> (920)
244.71788

>  <Item Name> (920)
Pilocarpine HCl

>  <Catalog Number> (920)
S4231

>  <Synonyms> (920)
N/A

>  <Target> (920)
AChR

>  <Form> (920)
HCl

>  <URL> (920)
http://www.selleckchem.com/products/pilocarpine-hcl.html

>  <CAS Number> (920)
54-71-7

>  <ALogP> (920)
1.347

>  <HBA_Count> (920)
3

>  <HBD_Count> (920)
0

>  <Num_RotatableBonds> (920)
3

$$$$
Piperacillin Sodium.cdx
csChFnd80/05111810312D

 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
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    4.8289   12.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9270   13.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5122    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 18 20  2  0  0  0  0
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 30 34  2  0  0  0  0
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 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (921)
1465

>  <Formula> (921)
C23H26N5NaO7S

>  <MolWeight> (921)
539.53661

>  <Item Name> (921)
Piperacillin Sodium

>  <Catalog Number> (921)
S4222

>  <Synonyms> (921)
N/A

>  <Target> (921)
Antifection

>  <Form> (921)
Sodium Salt

>  <URL> (921)
http://www.selleckchem.com/products/piperacillin-sodium.html

>  <CAS Number> (921)
59703-84-3

>  <ALogP> (921)
-1.558

>  <HBA_Count> (921)
5

>  <HBD_Count> (921)
2

>  <Num_RotatableBonds> (921)
6

$$$$
Tolperisone HCl.cdx
csChFnd80/05111810312D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.1542    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    8.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (922)
1466

>  <Formula> (922)
C16H24ClNO

>  <MolWeight> (922)
281.82086

>  <Item Name> (922)
Tolperisone HCl

>  <Catalog Number> (922)
S4200

>  <Synonyms> (922)
N/A

>  <Target> (922)
Sodium Channel

>  <Form> (922)
Hydrochloride

>  <URL> (922)
http://www.selleckchem.com/products/tolperisone-hcl.html

>  <CAS Number> (922)
3644-61-9

>  <ALogP> (922)
4.072

>  <HBA_Count> (922)
1

>  <HBD_Count> (922)
0

>  <Num_RotatableBonds> (922)
4

$$$$
Zoxazolamine.cdx
csChFnd80/05111810312D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.4517    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0616    0.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3538    2.8070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3935    1.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    0.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (923)
1467

>  <Formula> (923)
C7H5ClN2O

>  <MolWeight> (923)
168.5804

>  <Item Name> (923)
Zoxazolamine

>  <Catalog Number> (923)
S4233

>  <Synonyms> (923)
N/A

>  <Target> (923)
Others

>  <Form> (923)
Free Base

>  <URL> (923)
http://www.selleckchem.com/products/zoxazolamine.html

>  <CAS Number> (923)
61-80-3

>  <ALogP> (923)
1.815

>  <HBA_Count> (923)
2

>  <HBD_Count> (923)
1

>  <Num_RotatableBonds> (923)
0

$$$$
Prucalopride succinat.cdx
csChFnd80/05111810312D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1768    1.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4421    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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
 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
 12 14  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 18  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
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 21 27  1  0  0  0  0
 20 24  1  0  0  0  0
 15 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (924)
1471

>  <Formula> (924)
C22H32ClN3O7

>  <MolWeight> (924)
485.95838

>  <Item Name> (924)
Prucalopride Succinat

>  <Catalog Number> (924)
S4247

>  <Synonyms> (924)
N/A

>  <Target> (924)
5-HT Receptor

>  <Form> (924)
Succinat

>  <URL> (924)
http://www.selleckchem.com/products/prucalopride-succinat.html

>  <CAS Number> (924)
179474-85-2

>  <ALogP> (924)
-2.338

>  <HBA_Count> (924)
5

>  <HBD_Count> (924)
2

>  <Num_RotatableBonds> (924)
9

$$$$
Bromfenac sodium.cdx
csChFnd80/05111810312D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0685    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    2.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1502    4.8498    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4500    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2502    6.0623    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.0502    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  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
  3  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 19  2  0  0  0  0
 16 20  1  0  0  0  0
  8 12  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (925)
1472

>  <Formula> (925)
C15H11BrNNaO3

>  <MolWeight> (925)
356.14651

>  <Item Name> (925)
Bromfenac Sodium

>  <Catalog Number> (925)
S4248

>  <Synonyms> (925)
N/A

>  <Target> (925)
COX

>  <Form> (925)
Sodium Salt

>  <URL> (925)
http://www.selleckchem.com/products/bromfenac-sodium.html

>  <CAS Number> (925)
91714-93-1

>  <ALogP> (925)
1.426

>  <HBA_Count> (925)
1

>  <HBD_Count> (925)
1

>  <Num_RotatableBonds> (925)
4

$$$$
Flopropione.cdx
csChFnd80/05111810312D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6382    2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611    3.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9371    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009    1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    3.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (926)
1473

>  <Formula> (926)
C9H10O4

>  <MolWeight> (926)
182.1733

>  <Item Name> (926)
Flopropione

>  <Catalog Number> (926)
S4249

>  <Synonyms> (926)
N/A

>  <Target> (926)
5-HT Receptor

>  <Form> (926)
Free Base

>  <URL> (926)
http://www.selleckchem.com/products/flopropione.html

>  <CAS Number> (926)
2295-58-1

>  <ALogP> (926)
1.51

>  <HBA_Count> (926)
1

>  <HBD_Count> (926)
3

>  <Num_RotatableBonds> (926)
2

$$$$
S4246.cdx
csChFnd80/05111810312D

 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
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  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> (927)
1474

>  <Formula> (927)
C9H12ClNR

>  <MolWeight> (927)
169.65128

>  <Item Name> (927)
Tranylcypromine (2-PCPA) HCl

>  <Catalog Number> (927)
S4246

>  <Synonyms> (927)
N/A

>  <Target> (927)
MAO

>  <Form> (927)
Hydrochloride

>  <URL> (927)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

>  <CAS Number> (927)
4548-34-9

>  <ALogP> (927)
2.309

>  <HBA_Count> (927)
0

>  <HBD_Count> (927)
1

>  <Num_RotatableBonds> (927)
1

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/05111810312D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4868    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    4.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 14 17  1  0  0  0  0
 10 11  1  0  0  0  0
  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (928)
1475

>  <Formula> (928)
C11H12N4O3S

>  <MolWeight> (928)
280.30298

>  <Item Name> (928)
Sulfamethoxypyridazine

>  <Catalog Number> (928)
S4250

>  <Synonyms> (928)
N/A

>  <Target> (928)
Antifection

>  <Form> (928)
Free Base

>  <URL> (928)
http://www.selleckchem.com/products/sulfamethoxypyridazine.html

>  <CAS Number> (928)
80-35-3

>  <ALogP> (928)
1.014

>  <HBA_Count> (928)
5

>  <HBD_Count> (928)
2

>  <Num_RotatableBonds> (928)
4

$$$$
Mechlorethamine HCl.cdx
csChFnd80/05111810312D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    0.5795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (929)
1477

>  <Formula> (929)
C5H12Cl3N

>  <MolWeight> (929)
192.51448

>  <Item Name> (929)
Mechlorethamine HCl

>  <Catalog Number> (929)
S4252

>  <Synonyms> (929)
N/A

>  <Target> (929)
DNA/RNA Synthesis

>  <Form> (929)
Hydrochloride

>  <URL> (929)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

>  <CAS Number> (929)
55-86-7

>  <ALogP> (929)
2.032

>  <HBA_Count> (929)
0

>  <HBD_Count> (929)
0

>  <Num_RotatableBonds> (929)
4

$$$$
Epinastine HCl.cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    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
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  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
  3 14  2  0  0  0  0
  4 11  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
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (930)
1478

>  <Formula> (930)
C16H16ClN3

>  <MolWeight> (930)
285.77134

>  <Item Name> (930)
Epinastine HCl

>  <Catalog Number> (930)
S4253

>  <Synonyms> (930)
N/A

>  <Target> (930)
Histamine Receptor

>  <Form> (930)
Hydrochloride

>  <URL> (930)
http://www.selleckchem.com/products/epinastine-hcl.html

>  <CAS Number> (930)
108929-04-0

>  <ALogP> (930)
3.164

>  <HBA_Count> (930)
1

>  <HBD_Count> (930)
1

>  <Num_RotatableBonds> (930)
0

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/05111810312D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0784    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  5  6  2  0  0  0  0
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  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
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 15  1  0  0  0  0
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 12  9  1  6  0  0  0
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M  END
>  <Mol_ID> (931)
1483

>  <Formula> (931)
C16H17N3O4S

>  <MolWeight> (931)
347.38888

>  <Item Name> (931)
Cephalexin (Cefalexin)

>  <Catalog Number> (931)
S1502

>  <Synonyms> (931)
Cefalexin, Alcephin, Cefablan, keflex,Cefadin, Tepaxin

>  <Target> (931)
Antifection

>  <Form> (931)
Free Base

>  <URL> (931)
http://www.selleckchem.com/products/Cephalexin-(Cefalexin).html

>  <CAS Number> (931)
15686-71-2

>  <ALogP> (931)
-2.255

>  <HBA_Count> (931)
3

>  <HBD_Count> (931)
2

>  <Num_RotatableBonds> (931)
4

$$$$
Bazedoxifene acetate.cdx
csChFnd80/05111810312D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1829    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    8.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    9.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 29  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (932)
1484

>  <Formula> (932)
C32H38N2O5

>  <MolWeight> (932)
530.65452

>  <Item Name> (932)
Bazedoxifene Acetate

>  <Catalog Number> (932)
S2167

>  <Synonyms> (932)
N/A

>  <Target> (932)
Estrogen/progestogen Receptor

>  <Form> (932)
Acetate

>  <URL> (932)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

>  <CAS Number> (932)
198481-33-3

>  <ALogP> (932)
3.981

>  <HBA_Count> (932)
2

>  <HBD_Count> (932)
2

>  <Num_RotatableBonds> (932)
7

$$$$
Verapamil HCl.cdx
csChFnd80/05111810312D

 34 34  0  0  0  0  0  0  0  0999 V2000
   21.2469    3.4392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    4.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    5.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.3880    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 21  8  1  0  0  0  0
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 31 34  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (933)
1487

>  <Formula> (933)
C27H39ClN2O4

>  <MolWeight> (933)
491.06256

>  <Item Name> (933)
Verapamil HCl

>  <Catalog Number> (933)
S4202

>  <Synonyms> (933)
N/A

>  <Target> (933)
Calcium Channel

>  <Form> (933)
Hydrochloride

>  <URL> (933)
http://www.selleckchem.com/products/verapami-hcl.html

>  <CAS Number> (933)
152-11-4

>  <ALogP> (933)
5.916

>  <HBA_Count> (933)
4

>  <HBD_Count> (933)
0

>  <Num_RotatableBonds> (933)
13

$$$$
untitled.cdx
csChFnd80/05111810312D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16  9  1  0  0  0  0
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  1 23  1  6  0  0  0
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M  END
>  <Mol_ID> (934)
1489

>  <Formula> (934)
C13H16N6O4

>  <MolWeight> (934)
320.30394

>  <Item Name> (934)
Triciribine

>  <Catalog Number> (934)
S1117

>  <Synonyms> (934)
N/A

>  <Target> (934)
Akt

>  <Form> (934)
Free Base

>  <URL> (934)
http://www.selleckchem.com/products/Triciribine.html

>  <CAS Number> (934)
35943-35-2

>  <ALogP> (934)
-1.119

>  <HBA_Count> (934)
4

>  <HBD_Count> (934)
4

>  <Num_RotatableBonds> (934)
2

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/05111810312D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3668    5.5879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8286    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7875    9.7854    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
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  9  2  1  0  0  0  0
  9 10  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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 18 19  1  0  0  0  0
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 20 21  2  0  0  0  0
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 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (935)
1492

>  <Formula> (935)
C17H15BrF2N4O3

>  <MolWeight> (935)
441.2268064

>  <Item Name> (935)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Catalog Number> (935)
S7007

>  <Synonyms> (935)
N/A

>  <Target> (935)
MEK

>  <Form> (935)
Free Base

>  <URL> (935)
http://www.selleckchem.com/products/mek162.html

>  <CAS Number> (935)
606143-89-9

>  <ALogP> (935)
2.775

>  <HBA_Count> (935)
3

>  <HBD_Count> (935)
3

>  <Num_RotatableBonds> (935)
6

$$$$
CO-1686(AVL-301).cdx
csChFnd80/05111810312D

 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
    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 N   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 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
    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
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    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    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
   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
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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 13 15  2  0  0  0  0
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 15 20  1  0  0  0  0
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 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
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 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 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
 34 35  2  0  0  0  0
 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> (936)
1521

>  <Formula> (936)
C27H28F3N7O3

>  <MolWeight> (936)
555.5515296

>  <Item Name> (936)
Rociletinib (CO-1686, AVL-301)

>  <Catalog Number> (936)
S7284

>  <Synonyms> (936)
CNX-419, AVL-301

>  <Target> (936)
EGFR

>  <Form> (936)
Free Base

>  <URL> (936)
http://www.selleckchem.com/products/co-1686.html

>  <CAS Number> (936)
1374640-70-6

>  <ALogP> (936)
4.334

>  <HBA_Count> (936)
5

>  <HBD_Count> (936)
3

>  <Num_RotatableBonds> (936)
9

$$$$
anisotropine methylbromide.cdx
csChFnd80/05111810312D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3623    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2304    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    2.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8833    4.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    4.7416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0079    3.3893    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4959    2.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858    3.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    4.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    3.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4989    1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    4.6017    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  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  6  0  0  0
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 10 11  1  0  0  0  0
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 13 14  1  0  0  0  0
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 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (937)
1527

>  <Formula> (937)
C17H32BrNO2

>  <MolWeight> (937)
362.34548

>  <Item Name> (937)
anisotropine methylbromide

>  <Catalog Number> (937)
S4305

>  <Synonyms> (937)
N/A

>  <Target> (937)
Others

>  <Form> (937)
methylbromide

>  <URL> (937)
http://www.selleckchem.com/products/anisotropine-methylbromide.html

>  <CAS Number> (937)
80-50-2

>  <ALogP> (937)
-0.169

>  <HBA_Count> (937)
2

>  <HBD_Count> (937)
0

>  <Num_RotatableBonds> (937)
7

$$$$
benzthiazide.cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9103    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6639    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    1.2110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6653    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
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 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (938)
1528

>  <Formula> (938)
C15H14ClN3O4S3

>  <MolWeight> (938)
431.93736

>  <Item Name> (938)
benzthiazide

>  <Catalog Number> (938)
S4308

>  <Synonyms> (938)
Benzothiazide

>  <Target> (938)
Others

>  <Form> (938)
Free Base

>  <URL> (938)
http://www.selleckchem.com/products/benzthiazide.html

>  <CAS Number> (938)
91-33-8

>  <ALogP> (938)
1.966

>  <HBA_Count> (938)
5

>  <HBD_Count> (938)
2

>  <Num_RotatableBonds> (938)
5

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/05111810312D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (939)
1529

>  <Formula> (939)
C28H29NO4

>  <MolWeight> (939)
443.53416

>  <Item Name> (939)
bephenium hydroxynaphthoate

>  <Catalog Number> (939)
S4389

>  <Synonyms> (939)
N/A

>  <Target> (939)
Others

>  <Form> (939)
hydroxynaphthoa

>  <URL> (939)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

>  <CAS Number> (939)
3818-50-6

>  <ALogP> (939)
2.833

>  <HBA_Count> (939)
1

>  <HBD_Count> (939)
1

>  <Num_RotatableBonds> (939)
7

$$$$
brucine.cdx
csChFnd80/05111810312D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (940)
1530

>  <Formula> (940)
C23H30N2O9S

>  <MolWeight> (940)
510.5573

>  <Item Name> (940)
Brucine sulfate salt hydrate

>  <Catalog Number> (940)
S4390

>  <Synonyms> (940)
N/A

>  <Target> (940)
Others

>  <Form> (940)
sulphate
sulph

>  <URL> (940)
http://www.selleckchem.com/products/brucine.html

>  <CAS Number> (940)
652154-10-4

>  <ALogP> (940)
0.298

>  <HBA_Count> (940)
4

>  <HBD_Count> (940)
0

>  <Num_RotatableBonds> (940)
2

$$$$
calcium gluceptate.cdx
csChFnd80/05111810312D

 31 30  0  0  0  0  0  0  0  0999 V2000
   13.8044    6.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.9561    7.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1918    6.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1588    3.7122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.5928    6.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0287    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (941)
1531

>  <Formula> (941)
C14H26CaO16

>  <MolWeight> (941)
490.42464

>  <Item Name> (941)
Calcium Gluceptate

>  <Catalog Number> (941)
S4311

>  <Synonyms> (941)
N/A

>  <Target> (941)
Others

>  <Form> (941)
Gluceptate

>  <URL> (941)
http://www.selleckchem.com/products/calcium-gluceptate.html

>  <CAS Number> (941)
17140-60-2

>  <ALogP> (941)
-6.465

>  <HBA_Count> (941)
4

>  <HBD_Count> (941)
12

>  <Num_RotatableBonds> (941)
16

$$$$
carbachol.cdx
csChFnd80/05111810312D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  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    1.4000    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    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
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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
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (942)
1533

>  <Formula> (942)
C6H15ClN2O2

>  <MolWeight> (942)
182.6485

>  <Item Name> (942)
carbachol

>  <Catalog Number> (942)
S4359

>  <Synonyms> (942)
Carbamylcholine

>  <Target> (942)
Others

>  <Form> (942)
Chloride

>  <URL> (942)
http://www.selleckchem.com/products/carbachol.html

>  <CAS Number> (942)
51-83-2

>  <ALogP> (942)
-4.079

>  <HBA_Count> (942)
2

>  <HBD_Count> (942)
1

>  <Num_RotatableBonds> (942)
4

$$$$
carbadox.cdx
csChFnd80/05111810312D

 19 20  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (943)
1534

>  <Formula> (943)
C11H10N4O4

>  <MolWeight> (943)
262.2215

>  <Item Name> (943)
carbadox

>  <Catalog Number> (943)
S4312

>  <Synonyms> (943)
N/A

>  <Target> (943)
Others

>  <Form> (943)
Free Base

>  <URL> (943)
http://www.selleckchem.com/products/carbadox.html

>  <CAS Number> (943)
6804-07-5

>  <ALogP> (943)
-0.134

>  <HBA_Count> (943)
3

>  <HBD_Count> (943)
1

>  <Num_RotatableBonds> (943)
3

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/05111810312D

 45 47  0  0  0  0  0  0  0  0999 V2000
    8.4354    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    4.1854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6478    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    4.1854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8602    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6478    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    5.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0727    6.2854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4975    6.2854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4975    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0727    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7100    8.3854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1348    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1348    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224   10.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7100    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0256   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8192   11.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1931   11.3119    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.3420   12.8652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5017    9.0830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2183    4.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    7.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1395    7.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4975    4.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1759    8.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7510    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5446    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1292    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   20.7084   11.1708    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 17 27  1  1  0  0  0
 18 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  1  0  0  0
  2 31  1  1  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 14 34  2  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
M  END
>  <Mol_ID> (944)
1535

>  <Formula> (944)
C34H48Na2O7

>  <MolWeight> (944)
614.72026

>  <Item Name> (944)
Carbenoxolone disodiuM

>  <Catalog Number> (944)
S4368

>  <Synonyms> (944)
N/A

>  <Target> (944)
Others

>  <Form> (944)
disodiuM

>  <URL> (944)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

>  <CAS Number> (944)
7421-40-1

>  <ALogP> (944)
2.933

>  <HBA_Count> (944)
3

>  <HBD_Count> (944)
0

>  <Num_RotatableBonds> (944)
6

$$$$
clofoctol.cdx
csChFnd80/05111810312D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    7.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5912    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9699    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  6 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (945)
1536

>  <Formula> (945)
C21H26Cl2O

>  <MolWeight> (945)
365.33654

>  <Item Name> (945)
clofoctol

>  <Catalog Number> (945)
S4394

>  <Synonyms> (945)
N/A

>  <Target> (945)
Others

>  <Form> (945)
Free Base

>  <URL> (945)
http://www.selleckchem.com/products/clofoctol.html

>  <CAS Number> (945)
37693-01-9

>  <ALogP> (945)
7.662

>  <HBA_Count> (945)
0

>  <HBD_Count> (945)
1

>  <Num_RotatableBonds> (945)
5

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/05111810312D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9523    0.0620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 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 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (946)
1537

>  <Formula> (946)
C19H36ClNO2

>  <MolWeight> (946)
345.94764

>  <Item Name> (946)
DicycloMine  Hydrochloride

>  <Catalog Number> (946)
S4373

>  <Synonyms> (946)
Dicycloverine HCl

>  <Target> (946)
Others

>  <Form> (946)
Hydrochloride

>  <URL> (946)
http://www.selleckchem.com/products/dicyclomine-hcl.html

>  <CAS Number> (946)
67-92-5

>  <ALogP> (946)
5.487

>  <HBA_Count> (946)
2

>  <HBD_Count> (946)
0

>  <Num_RotatableBonds> (946)
8

$$$$
diperodon hydrochloride.cdx
csChFnd80/05111810312D

 30 31  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
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    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> (947)
1538

>  <Formula> (947)
C22H28ClN3O4

>  <MolWeight> (947)
433.92842

>  <Item Name> (947)
diperodon hydrochloride

>  <Catalog Number> (947)
S4397

>  <Synonyms> (947)
N/A

>  <Target> (947)
Others

>  <Form> (947)
hydrochloride

>  <URL> (947)
http://www.selleckchem.com/products/diperodon-hcl.html

>  <CAS Number> (947)
537-12-2

>  <ALogP> (947)
4.472

>  <HBA_Count> (947)
4

>  <HBD_Count> (947)
2

>  <Num_RotatableBonds> (947)
9

$$$$
diphenylpyraline hydrochloride.cdx
csChFnd80/05111810312D

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    6.3000    3.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (948)
1539

>  <Formula> (948)
C19H24ClNO

>  <MolWeight> (948)
317.85296

>  <Item Name> (948)
diphenylpyraline hydrochloride

>  <Catalog Number> (948)
S4321

>  <Synonyms> (948)
N/A

>  <Target> (948)
Others

>  <Form> (948)
hydrochloride

>  <URL> (948)
http://www.selleckchem.com/products/diphenylpyraline-hcl.html

>  <CAS Number> (948)
132-18-3

>  <ALogP> (948)
3.738

>  <HBA_Count> (948)
1

>  <HBD_Count> (948)
0

>  <Num_RotatableBonds> (948)
4

$$$$
disopyramide phosphate.cdx
csChFnd80/05111810312D

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.2000    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (949)
1540

>  <Formula> (949)
C21H32N3O5P

>  <MolWeight> (949)
437.469641

>  <Item Name> (949)
disopyramide phosphate

>  <Catalog Number> (949)
S4322

>  <Synonyms> (949)
N/A

>  <Target> (949)
Others

>  <Form> (949)
phosphate

>  <URL> (949)
http://www.selleckchem.com/products/disopyramide-phosphate.html

>  <CAS Number> (949)
22059-60-5

>  <ALogP> (949)
2.949

>  <HBA_Count> (949)
2

>  <HBD_Count> (949)
1

>  <Num_RotatableBonds> (949)
8

$$$$
ethoxzolamide.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    0.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (950)
1541

>  <Formula> (950)
C9H10N2O3S2

>  <MolWeight> (950)
258.3173

>  <Item Name> (950)
ethoxzolamide

>  <Catalog Number> (950)
S4326

>  <Synonyms> (950)
N/A

>  <Target> (950)
Others

>  <Form> (950)
Free Base

>  <URL> (950)
http://www.selleckchem.com/products/ethoxzolamide.html

>  <CAS Number> (950)
452-35-7

>  <ALogP> (950)
1.493

>  <HBA_Count> (950)
4

>  <HBD_Count> (950)
1

>  <Num_RotatableBonds> (950)
3

$$$$
fosfomycin tromethamine .cdx
csChFnd80/05111810312D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9124    3.8263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    2.6139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8249    1.9139    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5225    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (951)
1542

>  <Formula> (951)
C7H18NO7P

>  <MolWeight> (951)
259.194081

>  <Item Name> (951)
fosfomycin tromethamine

>  <Catalog Number> (951)
S4385

>  <Synonyms> (951)
Phosphomycin Tromethamine, Phosphonomycin Tromethamine

>  <Target> (951)
Others

>  <Form> (951)
tromethamine

>  <URL> (951)
http://www.selleckchem.com/products/fosfomycin-tromethamine.html

>  <CAS Number> (951)
78964-85-9

>  <ALogP> (951)
-2.699

>  <HBA_Count> (951)
1

>  <HBD_Count> (951)
4

>  <Num_RotatableBonds> (951)
4

$$$$
glafenine hydrochloride.cdx
csChFnd80/05111810312D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.5661    9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8093    7.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7887    8.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6279    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8505    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0525    4.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (952)
1543

>  <Formula> (952)
C19H18Cl2N2O4

>  <MolWeight> (952)
409.26322

>  <Item Name> (952)
glafenine hydrochloride

>  <Catalog Number> (952)
S4362

>  <Synonyms> (952)
N/A

>  <Target> (952)
Others

>  <Form> (952)
hydrochloride

>  <URL> (952)
http://www.selleckchem.com/products/glafenine-hcl.html

>  <CAS Number> (952)
65513-72-6

>  <ALogP> (952)
3.418

>  <HBA_Count> (952)
3

>  <HBD_Count> (952)
3

>  <Num_RotatableBonds> (952)
7

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/05111810312D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.4322    5.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322    3.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    3.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    5.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5268    6.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3181    7.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4312    0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8439    2.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    3.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4011    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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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (953)
1544

>  <Formula> (953)
C19H25ClN2

>  <MolWeight> (953)
316.8682

>  <Item Name> (953)
IMipraMine hydrochloride

>  <Catalog Number> (953)
S4377

>  <Synonyms> (953)
Melipramine HCl

>  <Target> (953)
Others

>  <Form> (953)
hydrochloride

>  <URL> (953)
http://www.selleckchem.com/products/imipramine-hcl.html

>  <CAS Number> (953)
113-52-0

>  <ALogP> (953)
4.769

>  <HBA_Count> (953)
0

>  <HBD_Count> (953)
0

>  <Num_RotatableBonds> (953)
4

$$$$
isoetharine mesylate.cdx
csChFnd80/05111810312D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3000    5.4477    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    5.6000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.5124    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
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (954)
1545

>  <Formula> (954)
C14H25NO6S

>  <MolWeight> (954)
335.4164

>  <Item Name> (954)
isoetharine mesylate

>  <Catalog Number> (954)
S4330

>  <Synonyms> (954)
N/A

>  <Target> (954)
Others

>  <Form> (954)
mesylate

>  <URL> (954)
http://www.selleckchem.com/products/isoetharine-mesylate.html

>  <CAS Number> (954)
7279-75-6

>  <ALogP> (954)
1.586

>  <HBA_Count> (954)
0

>  <HBD_Count> (954)
4

>  <Num_RotatableBonds> (954)
5

$$$$
isoxicam.cdx
csChFnd80/05111810312D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    1.0698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8565    1.7711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    3.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4834    3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7647    3.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7015    4.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  9 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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 17 20  1  0  0  0  0
  8 21  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  2  0  0  0  0
M  END
>  <Mol_ID> (955)
1546

>  <Formula> (955)
C14H13N3O5S

>  <MolWeight> (955)
335.33512

>  <Item Name> (955)
isoxicam

>  <Catalog Number> (955)
S4398

>  <Synonyms> (955)
N/A

>  <Target> (955)
Others

>  <Form> (955)
Free Base

>  <URL> (955)
http://www.selleckchem.com/products/isoxicam.html

>  <CAS Number> (955)
34552-84-6

>  <ALogP> (955)
0.251

>  <HBA_Count> (955)
5

>  <HBD_Count> (955)
2

>  <Num_RotatableBonds> (955)
2

$$$$
mepenzolate bromide.cdx
csChFnd80/05111810312D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    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
    3.6373    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
    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
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    7.9167    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2690    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2589    1.3753    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    8.5443    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2489    0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4507    1.5312    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 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  9  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  1  0  0  0  0
 23 13  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (956)
1547

>  <Formula> (956)
C21H26BrNO3

>  <MolWeight> (956)
420.34004

>  <Item Name> (956)
mepenzolate bromide

>  <Catalog Number> (956)
S4375

>  <Synonyms> (956)
N/A

>  <Target> (956)
Others

>  <Form> (956)
bromide

>  <URL> (956)
http://www.selleckchem.com/products/mepenzolate-bromide.html

>  <CAS Number> (956)
76-90-4

>  <ALogP> (956)
-1.048

>  <HBA_Count> (956)
2

>  <HBD_Count> (956)
0

>  <Num_RotatableBonds> (956)
5

$$$$
mepiroxol.cdx
csChFnd80/05111810312D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4462    0.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    2.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.7997    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    4.1995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6692    0.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    0.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (957)
1548

>  <Formula> (957)
C6H7NO2

>  <MolWeight> (957)
125.12528

>  <Item Name> (957)
mepiroxol

>  <Catalog Number> (957)
S4333

>  <Synonyms> (957)
N/A

>  <Target> (957)
Others

>  <Form> (957)
Free Base

>  <URL> (957)
http://www.selleckchem.com/products/mepiroxol.html

>  <CAS Number> (957)
6968-72-5

>  <ALogP> (957)
-0.77

>  <HBA_Count> (957)
0

>  <HBD_Count> (957)
1

>  <Num_RotatableBonds> (957)
1

$$$$
mesoridazine besylate.cdx
csChFnd80/05111810312D

 36 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
    3.6373    0.0000    0.0000 S   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 N   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
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    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2878    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (958)
1549

>  <Formula> (958)
C27H32N2O4S3

>  <MolWeight> (958)
544.74898

>  <Item Name> (958)
mesoridazine besylate

>  <Catalog Number> (958)
S4334

>  <Synonyms> (958)
N/A

>  <Target> (958)
Others

>  <Form> (958)
besylate

>  <URL> (958)
http://www.selleckchem.com/products/mesoridazine-besylate.html

>  <CAS Number> (958)
32672-69-8

>  <ALogP> (958)
5.614

>  <HBA_Count> (958)
1

>  <HBD_Count> (958)
0

>  <Num_RotatableBonds> (958)
5

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/05111810312D

 35 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (959)
1550

>  <Formula> (959)
C22H36N2O10S

>  <MolWeight> (959)
520.59364

>  <Item Name> (959)
metaproterenol sulfate

>  <Catalog Number> (959)
S4335

>  <Synonyms> (959)
Orciprenaline Sulfate

>  <Target> (959)
Others

>  <Form> (959)
sulfate

>  <URL> (959)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

>  <CAS Number> (959)
5874-97-5

>  <ALogP> (959)
1.591

>  <HBA_Count> (959)
0

>  <HBD_Count> (959)
8

>  <Num_RotatableBonds> (959)
8

$$$$
metaraminol bitartrate.cdx
csChFnd80/05111810312D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6458    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    7.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3290    1.4024    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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  2  8  1  0  0  0  0
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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (960)
1551

>  <Formula> (960)
C13H19NO8

>  <MolWeight> (960)
317.29186

>  <Item Name> (960)
metaraminol bitartrate

>  <Catalog Number> (960)
S4336

>  <Synonyms> (960)
Metaradrine Bitartrate

>  <Target> (960)
Others

>  <Form> (960)
bitartrate

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

>  <CAS Number> (960)
33402-03-8

>  <ALogP> (960)
-3.582

>  <HBA_Count> (960)
2

>  <HBD_Count> (960)
5

>  <Num_RotatableBonds> (960)
5

$$$$
meticrane.cdx
csChFnd80/05111810312D

 17 18  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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (961)
1552

>  <Formula> (961)
C10H13NO4S2

>  <MolWeight> (961)
275.34452

>  <Item Name> (961)
meticrane

>  <Catalog Number> (961)
S4339

>  <Synonyms> (961)
N/A

>  <Target> (961)
Others

>  <Form> (961)
Free Base

>  <URL> (961)
http://www.selleckchem.com/products/meticrane.html

>  <CAS Number> (961)
1084-65-7

>  <ALogP> (961)
1.078

>  <HBA_Count> (961)
4

>  <HBD_Count> (961)
1

>  <Num_RotatableBonds> (961)
1

$$$$
nalmefene hydrochloride.cdx
csChFnd80/05111810312D

 27 31  0  0  0  0  0  0  0  0999 V2000
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 25 23  1  0  0  0  0
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M  END
>  <Mol_ID> (962)
1553

>  <Formula> (962)
C21H26ClNO3

>  <MolWeight> (962)
375.88904

>  <Item Name> (962)
nalmefene hydrochloride

>  <Catalog Number> (962)
S4341

>  <Synonyms> (962)
N/A

>  <Target> (962)
Others

>  <Form> (962)
hydrochloride

>  <URL> (962)
http://www.selleckchem.com/products/nalmefene-hcl.html

>  <CAS Number> (962)
58895-64-0

>  <ALogP> (962)
3.202

>  <HBA_Count> (962)
1

>  <HBD_Count> (962)
1

>  <Num_RotatableBonds> (962)
2

$$$$
nialamide.cdx
csChFnd80/05111810312D

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   10.8783    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (963)
1554

>  <Formula> (963)
C16H18N4O2

>  <MolWeight> (963)
298.33972

>  <Item Name> (963)
nialamide

>  <Catalog Number> (963)
S4342

>  <Synonyms> (963)
N/A

>  <Target> (963)
Others

>  <Form> (963)
Free Base

>  <URL> (963)
http://www.selleckchem.com/products/nialamide.html

>  <CAS Number> (963)
51-12-7

>  <ALogP> (963)
0.287

>  <HBA_Count> (963)
3

>  <HBD_Count> (963)
3

>  <Num_RotatableBonds> (963)
7

$$$$
nicotine ditartrate.cdx
csChFnd80/05111810312D

 32 31  0  0  0  0  0  0  0  0999 V2000
    1.3903   11.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   10.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9120    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  7  1  0  0  0  0
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M  END
>  <Mol_ID> (964)
1555

>  <Formula> (964)
C18H26N2O12

>  <MolWeight> (964)
462.40524

>  <Item Name> (964)
nicotine ditartrate

>  <Catalog Number> (964)
S4370

>  <Synonyms> (964)
http://www.selleckchem.com/products/nicotiN/A

>  <Target> (964)
Others

>  <Form> (964)
ditartrate

>  <URL> (964)
http://www.selleckchem.com/products/nicotine-ditartrate.html

>  <CAS Number> (964)
65-31-6

>  <ALogP> (964)
-5.12

>  <HBA_Count> (964)
5

>  <HBD_Count> (964)
4

>  <Num_RotatableBonds> (964)
7

$$$$
nifenazone.cdx
csChFnd80/05111810312D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.9350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1488    5.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (965)
1556

>  <Formula> (965)
C17H16N4O2

>  <MolWeight> (965)
308.33454

>  <Item Name> (965)
nifenazone

>  <Catalog Number> (965)
S4401

>  <Synonyms> (965)
N/A

>  <Target> (965)
Others

>  <Form> (965)
Free Base

>  <URL> (965)
http://www.selleckchem.com/products/nifenazone.html

>  <CAS Number> (965)
2139-47-1

>  <ALogP> (965)
0.556

>  <HBA_Count> (965)
3

>  <HBD_Count> (965)
1

>  <Num_RotatableBonds> (965)
3

$$$$
untitled.cdx
csChFnd80/05111810312D

 37 36  0  0  0  0  0  0  0  0999 V2000
   13.3368   11.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (966)
1557

>  <Formula> (966)
C26H41NO10

>  <MolWeight> (966)
527.60444

>  <Item Name> (966)
oxelaidin citrate

>  <Catalog Number> (966)
S4402

>  <Synonyms> (966)
N/A

>  <Target> (966)
Others

>  <Form> (966)
citrate

>  <URL> (966)
http://www.selleckchem.com/products/oxeladin-citrate.html

>  <CAS Number> (966)
52432-72-1

>  <ALogP> (966)
-0.137

>  <HBA_Count> (966)
6

>  <HBD_Count> (966)
0

>  <Num_RotatableBonds> (966)
18

$$$$
pasiniazid.cdx
csChFnd80/05111810312D

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    6.6083    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6083    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8207    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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 15 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (967)
1559

>  <Formula> (967)
C13H14N4O4

>  <MolWeight> (967)
290.27466

>  <Item Name> (967)
pasiniazid

>  <Catalog Number> (967)
S4404

>  <Synonyms> (967)
N/A

>  <Target> (967)
Others

>  <Form> (967)
Isonicotinic

>  <URL> (967)
http://www.selleckchem.com/products/pasiniazid.html

>  <CAS Number> (967)
2066-89-9

>  <ALogP> (967)
-0.34

>  <HBA_Count> (967)
3

>  <HBD_Count> (967)
4

>  <Num_RotatableBonds> (967)
2

$$$$
pentoxifylline.cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440    1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4767    5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (968)
1560

>  <Formula> (968)
C13H18N4O3

>  <MolWeight> (968)
278.30702

>  <Item Name> (968)
pentoxifylline

>  <Catalog Number> (968)
S4345

>  <Synonyms> (968)
N/A

>  <Target> (968)
Others

>  <Form> (968)
Free Base

>  <URL> (968)
http://www.selleckchem.com/products/pentoxifylline.html

>  <CAS Number> (968)
6493-05-6

>  <ALogP> (968)
0.507

>  <HBA_Count> (968)
4

>  <HBD_Count> (968)
0

>  <Num_RotatableBonds> (968)
5

$$$$
phthalylsulfacetamide.cdx
csChFnd80/05111810312D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.1073    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    5.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    3.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2073    2.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0122    4.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7319    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (969)
1561

>  <Formula> (969)
C16H14N2O6S

>  <MolWeight> (969)
362.35716

>  <Item Name> (969)
phthalylsulfacetamide

>  <Catalog Number> (969)
S4365

>  <Synonyms> (969)
N/A

>  <Target> (969)
Others

>  <Form> (969)
Free Base

>  <URL> (969)
http://www.selleckchem.com/products/phthalylsulfacetamide.html

>  <CAS Number> (969)
131-69-1

>  <ALogP> (969)
0.939

>  <HBA_Count> (969)
5

>  <HBD_Count> (969)
2

>  <Num_RotatableBonds> (969)
5

$$$$
pimozide.cdx
csChFnd80/05111810312D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    3.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    5.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487    5.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393    4.9683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    6.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4489    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0835    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7211    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6982    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9183    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1293    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1349    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9237    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3377    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7355    6.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    7.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3105    6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3078    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.4060    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 21 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 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (970)
1562

>  <Formula> (970)
C28H29F2N3O

>  <MolWeight> (970)
461.5461664

>  <Item Name> (970)
pimozide

>  <Catalog Number> (970)
S4358

>  <Synonyms> (970)
N/A

>  <Target> (970)
Others

>  <Form> (970)
Free Base

>  <URL> (970)
http://www.selleckchem.com/products/pimozide.html

>  <CAS Number> (970)
2062-78-4

>  <ALogP> (970)
5.521

>  <HBA_Count> (970)
1

>  <HBD_Count> (970)
1

>  <Num_RotatableBonds> (970)
7

$$$$
piromidic acid.cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5544    1.9124    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
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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 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
>  <Mol_ID> (971)
1563

>  <Formula> (971)
C14H16N4O3

>  <MolWeight> (971)
288.30184

>  <Item Name> (971)
piromidic acid

>  <Catalog Number> (971)
S4348

>  <Synonyms> (971)
N/A

>  <Target> (971)
Others

>  <Form> (971)
Free Base

>  <URL> (971)
http://www.selleckchem.com/products/piromidic-acid.html

>  <CAS Number> (971)
19562-30-2

>  <ALogP> (971)
1.41

>  <HBA_Count> (971)
4

>  <HBD_Count> (971)
0

>  <Num_RotatableBonds> (971)
3

$$$$
proadifen hydrochloride .cdx
csChFnd80/05111810312D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.6871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    5.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3870    8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    3.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    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
  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
  3 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (972)
1564

>  <Formula> (972)
C23H32ClNO2

>  <MolWeight> (972)
389.95868

>  <Item Name> (972)
proadifen hydrochloride

>  <Catalog Number> (972)
S4381

>  <Synonyms> (972)
SKF 525-A HCl

>  <Target> (972)
Others

>  <Form> (972)
hydrochloride

>  <URL> (972)
http://www.selleckchem.com/products/proadifen-hcl.html

>  <CAS Number> (972)
62-68-0

>  <ALogP> (972)
5.762

>  <HBA_Count> (972)
2

>  <HBD_Count> (972)
0

>  <Num_RotatableBonds> (972)
11

$$$$
procodazole.cdx
csChFnd80/05111810312D

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.9572    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9215    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7891    3.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6942    2.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    0.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    1.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    2.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460    3.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (973)
1565

>  <Formula> (973)
C10H10N2O2

>  <MolWeight> (973)
190.1986

>  <Item Name> (973)
procodazole

>  <Catalog Number> (973)
S4408

>  <Synonyms> (973)
N/A

>  <Target> (973)
Others

>  <Form> (973)
Free Base

>  <URL> (973)
http://www.selleckchem.com/products/procodazole.html

>  <CAS Number> (973)
23249-97-0

>  <ALogP> (973)
1.451

>  <HBA_Count> (973)
2

>  <HBD_Count> (973)
1

>  <Num_RotatableBonds> (973)
3

$$$$
procyclidine hydrochloride.cdx
csChFnd80/05111810312D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    3.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    5.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.6827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963    0.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    2.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    4.0477    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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (974)
1566

>  <Formula> (974)
C19H30ClNO

>  <MolWeight> (974)
323.9006

>  <Item Name> (974)
procyclidine hydrochloride

>  <Catalog Number> (974)
S4349

>  <Synonyms> (974)
N/A

>  <Target> (974)
Others

>  <Form> (974)
hydrochloride

>  <URL> (974)
http://www.selleckchem.com/products/procyclidine-hcl.html

>  <CAS Number> (974)
1508-76-5

>  <ALogP> (974)
4.343

>  <HBA_Count> (974)
0

>  <HBD_Count> (974)
0

>  <Num_RotatableBonds> (974)
5

$$$$
ractopamine hydrochloride.cdx
csChFnd80/05111810312D

 23 23  0  0  0  0  0  0  0  0999 V2000
   13.3368    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
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    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  3  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   14.0837    0.2320    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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (975)
1567

>  <Formula> (975)
C18H24ClNO3

>  <MolWeight> (975)
337.84106

>  <Item Name> (975)
ractopamine hydrochloride

>  <Catalog Number> (975)
S4351

>  <Synonyms> (975)
N/A

>  <Target> (975)
Others

>  <Form> (975)
hydrochloride

>  <URL> (975)
http://www.selleckchem.com/products/ractopamine-hcl.html

>  <CAS Number> (975)
90274-24-1

>  <ALogP> (975)
3.493

>  <HBA_Count> (975)
0

>  <HBD_Count> (975)
4

>  <Num_RotatableBonds> (975)
7

$$$$
SodiuM 4-aMinohippurate hydrate.cdx
csChFnd80/05111810312D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   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
    7.2746    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
    8.1247    3.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7805    1.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824    4.2292    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
  4  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  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (976)
1568

>  <Formula> (976)
C9H9N2NaO3

>  <MolWeight> (976)
216.16913

>  <Item Name> (976)
SodiuM 4-aMinohippurate hydrate

>  <Catalog Number> (976)
S4414

>  <Synonyms> (976)
N/A

>  <Target> (976)
Others

>  <Form> (976)
Sodium

>  <URL> (976)
http://www.selleckchem.com/products/sodium-4-aminohippurate-hydrate.html

>  <CAS Number> (976)
94-16-6

>  <ALogP> (976)
-1.701

>  <HBA_Count> (976)
1

>  <HBD_Count> (976)
2

>  <Num_RotatableBonds> (976)
3

$$$$
tacrine hydrochlorid.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
    7.2758    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0639    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    4.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157    4.3332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (977)
1569

>  <Formula> (977)
C13H15ClN2

>  <MolWeight> (977)
234.7246

>  <Item Name> (977)
tacrine hydrochlorid

>  <Catalog Number> (977)
S4357

>  <Synonyms> (977)
N/A

>  <Target> (977)
Others

>  <Form> (977)
hydrochlorid

>  <URL> (977)
http://www.selleckchem.com/products/tacrine-hcl.html

>  <CAS Number> (977)
1684-40-8

>  <ALogP> (977)
3.172

>  <HBA_Count> (977)
1

>  <HBD_Count> (977)
1

>  <Num_RotatableBonds> (977)
0

$$$$
terfenadine.cdx
csChFnd80/05111810312D

 35 38  0  0  0  0  0  0  0  0999 V2000
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 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
M  END
>  <Mol_ID> (978)
1570

>  <Formula> (978)
C32H41NO2

>  <MolWeight> (978)
471.67344

>  <Item Name> (978)
terfenadine

>  <Catalog Number> (978)
S4353

>  <Synonyms> (978)
N/A

>  <Target> (978)
Others

>  <Form> (978)
Free Base

>  <URL> (978)
http://www.selleckchem.com/products/terfenadine.html

>  <CAS Number> (978)
50679-08-8

>  <ALogP> (978)
6.498

>  <HBA_Count> (978)
0

>  <HBD_Count> (978)
1

>  <Num_RotatableBonds> (978)
9

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7397    2.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    0.0188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
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  4  8  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (979)
1571

>  <Formula> (979)
C21H27ClN2S2

>  <MolWeight> (979)
407.03548

>  <Item Name> (979)
Thioridazine hydrochloride

>  <Catalog Number> (979)
S4374

>  <Synonyms> (979)
N/A

>  <Target> (979)
Others

>  <Form> (979)
hydrochloride

>  <URL> (979)
http://www.selleckchem.com/products/thioridazine-hcl.html

>  <CAS Number> (979)
130-61-0

>  <ALogP> (979)
5.945

>  <HBA_Count> (979)
0

>  <HBD_Count> (979)
0

>  <Num_RotatableBonds> (979)
4

$$$$
tolmetin sodium.cdx
csChFnd80/05111810312D

 22 21  0  0  0  0  0  0  0  0999 V2000
    8.1910    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8595    4.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6415    3.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    0.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9570    3.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7445    4.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1652    1.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   13.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9351    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
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  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
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 13 15  2  0  0  0  0
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 17 20  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (980)
1572

>  <Formula> (980)
C15H18NNaO5

>  <MolWeight> (980)
315.29689

>  <Item Name> (980)
tolmetin sodium

>  <Catalog Number> (980)
S4360

>  <Synonyms> (980)
N/A

>  <Target> (980)
Others

>  <Form> (980)
sodium

>  <URL> (980)
http://www.selleckchem.com/products/tolmetin-sodium.html

>  <CAS Number> (980)
64490-92-2

>  <ALogP> (980)
2.943

>  <HBA_Count> (980)
3

>  <HBD_Count> (980)
0

>  <Num_RotatableBonds> (980)
5

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/05111810312D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (981)
1573

>  <Formula> (981)
C15H13FO2

>  <MolWeight> (981)
244.2609232

>  <Item Name> (981)
Flurbiprofen 

>  <Catalog Number> (981)
S1679

>  <Synonyms> (981)
Urbifen, Ansaid, Flurwood, Froben

>  <Target> (981)
COX

>  <Form> (981)
Free Base

>  <URL> (981)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

>  <CAS Number> (981)
51543-39-6

>  <ALogP> (981)
3.68

>  <HBA_Count> (981)
1

>  <HBD_Count> (981)
0

>  <Num_RotatableBonds> (981)
3

$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/05111810312D

 27 27  0  0  0  0  0  0  0  0999 V2000
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    3.6455    3.0843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0702    7.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C20H23ClN2O4

>  <MolWeight> (982)
390.86062

>  <Item Name> (982)
Chlorpheniramine Maleate

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S1816

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Piriton

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Histamine Receptor

>  <Form> (982)
Maleate

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113-92-8

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$$$$
Emtricitabine.cdx
csChFnd80/05111810312D

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1575

>  <Formula> (983)
C8H10FN3O3S

>  <MolWeight> (983)
247.2467032

>  <Item Name> (983)
Emtricitabine

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S1704

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Atripla

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Reverse Transcriptase

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Free Base

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

>  <CAS Number> (983)
143491-57-0

>  <ALogP> (983)
-0.68

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>  <HBD_Count> (983)
2

>  <Num_RotatableBonds> (983)
2

$$$$
Idoxuridine.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (984)
1576

>  <Formula> (984)
C9H11IN2O5

>  <MolWeight> (984)
354.09851

>  <Item Name> (984)
Idoxuridin

>  <Catalog Number> (984)
S1883

>  <Synonyms> (984)
N/A

>  <Target> (984)
Antifection

>  <Form> (984)
Free Base

>  <URL> (984)
http://www.selleckchem.com/products/idoxuridine.html

>  <CAS Number> (984)
54-42-2

>  <ALogP> (984)
-1.402

>  <HBA_Count> (984)
3

>  <HBD_Count> (984)
3

>  <Num_RotatableBonds> (984)
2

$$$$
Mitotane.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (985)
1577

>  <Formula> (985)
C14H10Cl4

>  <MolWeight> (985)
320.0412

>  <Item Name> (985)
Mitotane

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S1732

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Lysodren, Mitotan

>  <Target> (985)
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>  <Form> (985)
Free Base

>  <URL> (985)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

>  <CAS Number> (985)
53-19-0

>  <ALogP> (985)
5.745

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0

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0

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3

$$$$
Nisoldipine.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (986)
1578

>  <Formula> (986)
C20H24N2O6

>  <MolWeight> (986)
388.41436

>  <Item Name> (986)
Nisoldipine

>  <Catalog Number> (986)
S1748

>  <Synonyms> (986)
Zadipina

>  <Target> (986)
Calcium Channel

>  <Form> (986)
Free Base

>  <URL> (986)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

>  <CAS Number> (986)
63675-72-9

>  <ALogP> (986)
2.958

>  <HBA_Count> (986)
4

>  <HBD_Count> (986)
1

>  <Num_RotatableBonds> (986)
8

$$$$
Rifabutin.cdx
csChFnd80/05111810312D

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 23 46  2  0  0  0  0
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  7 48  1  1  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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  2 54  1  6  0  0  0
  1 55  1  6  0  0  0
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 56 58  1  0  0  0  0
  5 59  1  6  0  0  0
 59 60  1  0  0  0  0
 27 61  1  0  0  0  0
M  END
>  <Mol_ID> (987)
1579

>  <Formula> (987)
C46H62N4O11

>  <MolWeight> (987)
847.00468

>  <Item Name> (987)
Rifabutin

>  <Catalog Number> (987)
S1741

>  <Synonyms> (987)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (987)
Antifection

>  <Form> (987)
Free Base

>  <URL> (987)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

>  <CAS Number> (987)
72559-06-9

>  <ALogP> (987)
3.931

>  <HBA_Count> (987)
9

>  <HBD_Count> (987)
5

>  <Num_RotatableBonds> (987)
5

$$$$
Rifampin.cdx
csChFnd80/05111810312D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (988)
1580

>  <Formula> (988)
C43H58N4O12

>  <MolWeight> (988)
822.94022

>  <Item Name> (988)
Rifampin

>  <Catalog Number> (988)
S1764

>  <Synonyms> (988)
Rifampicin

>  <Target> (988)
DNA/RNA Synthesis

>  <Form> (988)
Free Base

>  <URL> (988)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

>  <CAS Number> (988)
13292-46-1

>  <ALogP> (988)
3.262

>  <HBA_Count> (988)
8

>  <HBD_Count> (988)
6

>  <Num_RotatableBonds> (988)
5

$$$$
Rifapentine.cdx
csChFnd80/05111810312D

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    2.2157    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    9.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5810    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5357    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1646    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3728    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5884    6.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0123    3.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0123    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7998    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5810    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7893    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3174    5.1827    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 37  1  0  0  0  0
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 44 39  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 45  1  0  0  0  0
 27 50  1  1  0  0  0
 21 51  1  1  0  0  0
 20 52  1  6  0  0  0
 22 53  1  6  0  0  0
 25 54  1  6  0  0  0
 26 55  1  6  0  0  0
 28 59  1  6  0  0  0
 59 60  1  0  0  0  0
 16 61  1  0  0  0  0
 15 62  2  0  0  0  0
  8 63  1  0  0  0  0
 55 57  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (989)
1581

>  <Formula> (989)
C47H64N4O12

>  <MolWeight> (989)
877.03066

>  <Item Name> (989)
Rifapentine

>  <Catalog Number> (989)
S1760

>  <Synonyms> (989)
Cyclopentylrifampicin

>  <Target> (989)
DNA/RNA Synthesis

>  <Form> (989)
Free Base

>  <URL> (989)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

>  <CAS Number> (989)
61379-65-5

>  <ALogP> (989)
4.664

>  <HBA_Count> (989)
8

>  <HBD_Count> (989)
6

>  <Num_RotatableBonds> (989)
6

$$$$
spironolactone.cdx
csChFnd80/05111810312D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4248    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    3.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 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> (990)
1582

>  <Formula> (990)
C24H32O4S

>  <MolWeight> (990)
416.57348

>  <Item Name> (990)
spironolactone

>  <Catalog Number> (990)
S4054

>  <Synonyms> (990)
N/A

>  <Target> (990)
Androgen Receptor

>  <Form> (990)
Free Base

>  <URL> (990)
http://www.selleckchem.com/products/spironolactone.html

>  <CAS Number> (990)
52-01-7

>  <ALogP> (990)
3.731

>  <HBA_Count> (990)
4

>  <HBD_Count> (990)
0

>  <Num_RotatableBonds> (990)
2

$$$$
Alizapride hydrochloride.cdx
csChFnd80/05111810312D

 24 25  0  0  0  0  0  0  0  0999 V2000
    9.5485    2.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5485    4.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8929    2.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1077    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7295    3.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    4.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8966    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    4.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    6.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    4.0408    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9598    4.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1156    2.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    5.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614    6.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    6.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 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
 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 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
>  <Mol_ID> (991)
1584

>  <Formula> (991)
C16H22ClN5O2

>  <MolWeight> (991)
351.83118

>  <Item Name> (991)
Alizapride hydrochloride

>  <Catalog Number> (991)
S4257

>  <Synonyms> (991)
N/A

>  <Target> (991)
Dopamine Receptor

>  <Form> (991)
hydrochloride

>  <URL> (991)
http://www.selleckchem.com/products/alizapride-hcl.html

>  <CAS Number> (991)
59338-87-3

>  <ALogP> (991)
2.253

>  <HBA_Count> (991)
4

>  <HBD_Count> (991)
2

>  <Num_RotatableBonds> (991)
6

$$$$
Brimonidine Tartrate.cdx
csChFnd80/05111810312D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.4210    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.6240    3.6428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6240    2.2379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4115    4.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4115    1.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    4.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    3.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    5.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0488    2.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8364    0.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 10 17  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
  3  4  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 13  1  0  0  0  0
 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
M  END
>  <Mol_ID> (992)
1585

>  <Formula> (992)
C15H16BrN5O6

>  <MolWeight> (992)
442.22144

>  <Item Name> (992)
Brimonidine Tartrate

>  <Catalog Number> (992)
S4266

>  <Synonyms> (992)
N/A

>  <Target> (992)
Adrenergic Receptor

>  <Form> (992)
Tartrate

>  <URL> (992)
http://www.selleckchem.com/products/brimonidine-tartrate.html

>  <CAS Number> (992)
70359-46-5

>  <ALogP> (992)
-0.426

>  <HBA_Count> (992)
5

>  <HBD_Count> (992)
4

>  <Num_RotatableBonds> (992)
5

$$$$
Buspirone hydrochloride.cdx
csChFnd80/05111810312D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3157    2.9142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 12  7  1  0  0  0  0
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 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (993)
1586

>  <Formula> (993)
C21H32ClN5O2

>  <MolWeight> (993)
421.96408

>  <Item Name> (993)
Buspirone hydrochloride

>  <Catalog Number> (993)
S4256

>  <Synonyms> (993)
N/A

>  <Target> (993)
5-HT Receptor

>  <Form> (993)
Hydrochloride

>  <URL> (993)
http://www.selleckchem.com/products/buspirone-hcl.html

>  <CAS Number> (993)
33386-08-2

>  <ALogP> (993)
2.403

>  <HBA_Count> (993)
4

>  <HBD_Count> (993)
0

>  <Num_RotatableBonds> (993)
6

$$$$
Diacerein.cdx
csChFnd80/05111810312D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
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 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
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 10 20  2  0  0  0  0
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M  END
>  <Mol_ID> (994)
1587

>  <Formula> (994)
C19H12O8

>  <MolWeight> (994)
368.29378

>  <Item Name> (994)
Diacerein

>  <Catalog Number> (994)
S4267

>  <Synonyms> (994)
N/A

>  <Target> (994)
IL Receptor

>  <Form> (994)
Free Base

>  <URL> (994)
http://www.selleckchem.com/products/diacerein.html

>  <CAS Number> (994)
13739-02-1

>  <ALogP> (994)
1.973

>  <HBA_Count> (994)
7

>  <HBD_Count> (994)
0

>  <Num_RotatableBonds> (994)
5

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/05111810312D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    2.2024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242   10.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6599    5.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    6.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8044   10.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (995)
1588

>  <Formula> (995)
C25H32F3N3O4

>  <MolWeight> (995)
495.5344896

>  <Item Name> (995)
Silodosin

>  <Catalog Number> (995)
S1613

>  <Synonyms> (995)
N/A

>  <Target> (995)
Adrenergic Recepto

>  <Form> (995)
Free Base

>  <URL> (995)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

>  <CAS Number> (995)
160970-54-7

>  <ALogP> (995)
3.451

>  <HBA_Count> (995)
3

>  <HBD_Count> (995)
3

>  <Num_RotatableBonds> (995)
14

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/05111810312D

 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
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   16.5071    6.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8795    3.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6202    1.8674    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  1  0  0  0  0
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 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> (996)
1589

>  <Formula> (996)
C22H29FN3O9P

>  <MolWeight> (996)
529.4525242

>  <Item Name> (996)
Sofosbuvir(PSI-7977)

>  <Catalog Number> (996)
S2794

>  <Synonyms> (996)
N/A

>  <Target> (996)
DNA/RNA Synthesis

>  <Form> (996)
Free Base

>  <URL> (996)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

>  <CAS Number> (996)
1190307-88-0

>  <ALogP> (996)
0.921

>  <HBA_Count> (996)
7

>  <HBD_Count> (996)
3

>  <Num_RotatableBonds> (996)
11

$$$$
Etofibrate.cdx
csChFnd80/05111810312D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 N   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
  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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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
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M  END
>  <Mol_ID> (997)
1591

>  <Formula> (997)
C18H18ClNO5

>  <MolWeight> (997)
363.79222

>  <Item Name> (997)
Etofibrate

>  <Catalog Number> (997)
S4264

>  <Synonyms> (997)
N/A

>  <Target> (997)
Others

>  <Form> (997)
Free Base

>  <URL> (997)
http://www.selleckchem.com/products/etofibrate.html

>  <CAS Number> (997)
31637-97-5

>  <ALogP> (997)
3.334

>  <HBA_Count> (997)
6

>  <HBD_Count> (997)
0

>  <Num_RotatableBonds> (997)
9

$$$$
Flufenamic acid.cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    7.2746    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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
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 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (998)
1592

>  <Formula> (998)
C14H10F3NO2

>  <MolWeight> (998)
281.2299096

>  <Item Name> (998)
Flufenamic acid

>  <Catalog Number> (998)
S4268

>  <Synonyms> (998)
N/A

>  <Target> (998)
COX

>  <Form> (998)
Free Base

>  <URL> (998)
http://www.selleckchem.com/products/flufenamic-acid.html

>  <CAS Number> (998)
530-78-9

>  <ALogP> (998)
3.952

>  <HBA_Count> (998)
1

>  <HBD_Count> (998)
1

>  <Num_RotatableBonds> (998)
4

$$$$
Luliconazole.cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6009    4.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    3.7486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3931    3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9964    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    4.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.3538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    6.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3300    2.0393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  3  8  1  0  0  0  0
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  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
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 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 15 18  1  0  0  0  0
 16 19  3  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (999)
1593

>  <Formula> (999)
C14H9Cl2N3S2

>  <MolWeight> (999)
354.27736

>  <Item Name> (999)
Luliconazole

>  <Catalog Number> (999)
S4258

>  <Synonyms> (999)
N/A

>  <Target> (999)
Antifection

>  <Form> (999)
Free Base

>  <URL> (999)
http://www.selleckchem.com/products/luliconazole.html

>  <CAS Number> (999)
187164-19-8

>  <ALogP> (999)
4.031

>  <HBA_Count> (999)
1

>  <HBD_Count> (999)
0

>  <Num_RotatableBonds> (999)
2

$$$$
Tamibarotene.cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    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
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,000)
1595

>  <Formula> (1,000)
C22H25NO3

>  <MolWeight> (1,000)
351.4388

>  <Item Name> (1,000)
Tamibarotene

>  <Catalog Number> (1,000)
S4260

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
Retinoid Receptor

>  <Form> (1,000)
Free Base

>  <URL> (1,000)
http://www.selleckchem.com/products/tamibarotene.html

>  <CAS Number> (1,000)
94497-51-5

>  <ALogP> (1,000)
4.673

>  <HBA_Count> (1,000)
2

>  <HBD_Count> (1,000)
1

>  <Num_RotatableBonds> (1,000)
3

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/05111810312D

 42 46  0  0  0  0  0  0  0  0999 V2000
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E7438

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Histone Methyltransferase

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Free Base

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http://www.selleckchem.com/products/epz-6438.html

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$$$$
TELAPREVIR (VX-950).cdx
csChFnd80/05111810312D

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>  <Formula> (1,002)
C36H53N7O6

>  <MolWeight> (1,002)
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Telaprevir (VX-950)

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S1538

>  <Synonyms> (1,002)
LY-570310, MP-424

>  <Target> (1,002)
HCV Protease

>  <Form> (1,002)
Free Base

>  <URL> (1,002)
http://www.selleckchem.com/products/Telaprevir(VX-950).html

>  <CAS Number> (1,002)
402957-28-2

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14

$$$$
trimipramine maleate.cdx
csChFnd80/05111810312D

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>  <Formula> (1,003)
C24H30N2O4

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trimipramine maleate

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S4416

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>  <Target> (1,003)
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maleate

>  <URL> (1,003)
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521-78-8

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$$$$
Tasisulam (LY573636).cdx
csChFnd80/05111810312D

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>  <Formula> (1,004)
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Tasisulam (LY573636)

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LY573636

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Caspase

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$$$$
Pacritinib (SB1518).cdx
csChFnd80/05111810312D

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JAK

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937272-79-2

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Rilpivirine.cdx
csChFnd80/05111810312D

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R278474, TMC278

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Reverse Transcriptase

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500287-72-9

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$$$$
KPT-330.cdx
csChFnd80/05111810312D

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Selinexor (KPT-330)

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$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/05111810312D

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C9H16ClNO2

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S4376

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N/A

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hydrochloride

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6109-70-2

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$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/05111810312D

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 28 18  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,009)
1629

>  <Formula> (1,009)
C21H20ClF2N3O3

>  <MolWeight> (1,009)
435.8516064

>  <Item Name> (1,009)
Difloxacin HCl

>  <Catalog Number> (1,009)
S4384

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
Others

>  <Form> (1,009)
hydrochloride

>  <URL> (1,009)
http://www.selleckchem.com/products/difloxacin-hcl.html

>  <CAS Number> (1,009)
91296-86-5

>  <ALogP> (1,009)
0.628

>  <HBA_Count> (1,009)
2

>  <HBD_Count> (1,009)
0

>  <Num_RotatableBonds> (1,009)
3

$$$$
LEE011-2.cdx
csChFnd80/05111810312D

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 12  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,010)
1644

>  <Formula> (1,010)
C23H30N8O

>  <MolWeight> (1,010)
434.5373

>  <Item Name> (1,010)
Ribociclib (LEE011)

>  <Catalog Number> (1,010)
S7440

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
CDK

>  <Form> (1,010)
Free Base

>  <URL> (1,010)
http://www.selleckchem.com/products/lee011.html

>  <CAS Number> (1,010)
1211441-98-3

>  <ALogP> (1,010)
2.9

>  <HBA_Count> (1,010)
4

>  <HBD_Count> (1,010)
2

>  <Num_RotatableBonds> (1,010)
5

$$$$
E-64d(Aloxistatin,Loxistatin£©.cdx
csChFnd80/05111810312D

 24 24  0  0  0  0  0  0  0  0999 V2000
    6.2540    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 10  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,011)
1648

>  <Formula> (1,011)
C17H30N2O5

>  <MolWeight> (1,011)
342.4305

>  <Item Name> (1,011)
E-64d(Aloxistatin,Loxistatin£©

>  <Catalog Number> (1,011)
S7393

>  <Synonyms> (1,011)
E-64d

>  <Target> (1,011)
Cysteine Protease

>  <Form> (1,011)
Free Base

>  <URL> (1,011)
http://www.selleckchem.com/products/Aloxistatin.html

>  <CAS Number> (1,011)
88321-09-9

>  <ALogP> (1,011)
1.611

>  <HBA_Count> (1,011)
5

>  <HBD_Count> (1,011)
2

>  <Num_RotatableBonds> (1,011)
11

$$$$
LX1606.cdx
csChFnd80/05111810312D

 53 56  0  0  0  0  0  0  0  0999 V2000
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 39 35  1  0  0  0  0
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M  END
>  <Mol_ID> (1,012)
1669

>  <Formula> (1,012)
C36H35ClF3N7O6

>  <MolWeight> (1,012)
754.1546096

>  <Item Name> (1,012)
LX1606 hippurate

>  <Catalog Number> (1,012)
S2173

>  <Synonyms> (1,012)
Telotristat Etiprate

>  <Target> (1,012)
Hydroxylase

>  <Form> (1,012)
 Hippuric acid

>  <URL> (1,012)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

>  <CAS Number> (1,012)
11137608-69-5

>  <ALogP> (1,012)
3.747

>  <HBA_Count> (1,012)
8

>  <HBD_Count> (1,012)
3

>  <Num_RotatableBonds> (1,012)
14

$$$$
GS-9973.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,013)
1673

>  <Formula> (1,013)
C23H21N7O

>  <MolWeight> (1,013)
411.45914

>  <Item Name> (1,013)
Entospletinib (GS-9973)

>  <Catalog Number> (1,013)
S7523

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Syk

>  <Form> (1,013)
Free Base

>  <URL> (1,013)
http://www.selleckchem.com/products/gs-9973.html

>  <CAS Number> (1,013)
1229208-44-9

>  <ALogP> (1,013)
2.949

>  <HBA_Count> (1,013)
4

>  <HBD_Count> (1,013)
2

>  <Num_RotatableBonds> (1,013)
4

$$$$
Vinorelbine tartrate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,014)
1679

>  <Formula> (1,014)
C53H66N4O20

>  <MolWeight> (1,014)
1079.10594

>  <Item Name> (1,014)
Vinorelbine Tartrate

>  <Catalog Number> (1,014)
S4269

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
Microtubule Associated

>  <Form> (1,014)
Tartrate

>  <URL> (1,014)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

>  <CAS Number> (1,014)
125317-39-7

>  <ALogP> (1,014)
-4

>  <HBA_Count> (1,014)
11

>  <HBD_Count> (1,014)
5

>  <Num_RotatableBonds> (1,014)
16

$$$$
Trelagliptin.cdx
csChFnd80/05111810312D

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C24H20F3N5O4S

>  <MolWeight> (1,019)
531.5069096

>  <Item Name> (1,019)
Alvelestat (AZD9668£©

>  <Catalog Number> (1,019)
S7218

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Serine Protease

>  <Form> (1,019)
Free Base

>  <URL> (1,019)
http://www.selleckchem.com/products/avelestat-azd9668.html

>  <CAS Number> (1,019)
848141-11-7

>  <ALogP> (1,019)
2.163

>  <HBA_Count> (1,019)
6

>  <HBD_Count> (1,019)
1

>  <Num_RotatableBonds> (1,019)
7

$$$$
Vincristine Sulfate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,020)
1712

>  <Formula> (1,020)
C46H58N4O14S

>  <MolWeight> (1,020)
923.03612

>  <Item Name> (1,020)
Vincristine Sulfate

>  <Catalog Number> (1,020)
S1241

>  <Synonyms> (1,020)
Leurocristine

>  <Target> (1,020)
Autophagy,Microtubule Associated

>  <Form> (1,020)
Sulfate

>  <URL> (1,020)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

>  <CAS Number> (1,020)
2068-78-2

>  <ALogP> (1,020)
3.365

>  <HBA_Count> (1,020)
8

>  <HBD_Count> (1,020)
1

>  <Num_RotatableBonds> (1,020)
10

$$$$
Pentamidine isethionate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,021)
1715

>  <Formula> (1,021)
C23H36N4O10S2

>  <MolWeight> (1,021)
592.68274

>  <Item Name> (1,021)
Pentamidine isethionate

>  <Catalog Number> (1,021)
S4007

>  <Synonyms> (1,021)
N/A

>  <Target> (1,021)
phosphatase

>  <Form> (1,021)
isethionate

>  <URL> (1,021)
http://www.selleckchem.com/products/pentamidine.html

>  <CAS Number> (1,021)
140-64-7

>  <ALogP> (1,021)
0.751

>  <HBA_Count> (1,021)
2

>  <HBD_Count> (1,021)
4

>  <Num_RotatableBonds> (1,021)
14

$$$$
EMD 1214063.cdx
csChFnd80/05111810312D

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1720

>  <Formula> (1,022)
C29H28N6O2

>  <MolWeight> (1,022)
492.57162

>  <Item Name> (1,022)
Tepotinib (EMD 1214063)

>  <Catalog Number> (1,022)
S7067

>  <Synonyms> (1,022)
N/A

>  <Target> (1,022)
c-Met

>  <Form> (1,022)
Free Base

>  <URL> (1,022)
http://www.selleckchem.com/products/emd-1214063.html

>  <CAS Number> (1,022)
1100598-32-0

>  <ALogP> (1,022)
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0

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7

$$$$
Meclofenoxate HCl.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,023)
1743

>  <Formula> (1,023)
C12H17Cl2NO3

>  <MolWeight> (1,023)
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>  <Item Name> (1,023)
Meclofenoxate (Centrophenoxine) HCl

>  <Catalog Number> (1,023)
S4280

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Transferase

>  <Form> (1,023)
Hydrochloride

>  <URL> (1,023)
http://www.selleckchem.com/products/meclofenoxate-centrophenoxine-hci.html

>  <CAS Number> (1,023)
3685-84-5

>  <ALogP> (1,023)
2.705

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0

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7

$$$$
Ospemifene.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,024)
1745

>  <Formula> (1,024)
C24H23ClO2

>  <MolWeight> (1,024)
378.89122

>  <Item Name> (1,024)
Ospemifene

>  <Catalog Number> (1,024)
S4285

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
Estrogen/progestogen Receptor

>  <Form> (1,024)
Free Base

>  <URL> (1,024)
http://www.selleckchem.com/products/ospemifene.html

>  <CAS Number> (1,024)
128607-22-7

>  <ALogP> (1,024)
5.62

>  <HBA_Count> (1,024)
1

>  <HBD_Count> (1,024)
1

>  <Num_RotatableBonds> (1,024)
8

$$$$
Etizolam.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,025)
1746

>  <Formula> (1,025)
C17H15ClN4S

>  <MolWeight> (1,025)
342.8458

>  <Item Name> (1,025)
Etizolam

>  <Catalog Number> (1,025)
S4276

>  <Synonyms> (1,025)
N/A

>  <Target> (1,025)
Thrombin

>  <Form> (1,025)
Free Base

>  <URL> (1,025)
http://www.selleckchem.com/products/etizolam.html

>  <CAS Number> (1,025)
40054-69-1

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4.112

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>  <HBD_Count> (1,025)
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>  <Num_RotatableBonds> (1,025)
2

$$$$
Nelfinavir mesylate .cdx
csChFnd80/05111810312D

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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 18 17  1  6  0  0  0
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 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (1,026)
1748

>  <Formula> (1,026)
C33H49N3O7S2

>  <MolWeight> (1,026)
663.88806

>  <Item Name> (1,026)
Nelfinavir Mesylate

>  <Catalog Number> (1,026)
S4282

>  <Synonyms> (1,026)
N/A

>  <Target> (1,026)
HIV Protease

>  <Form> (1,026)
Mesylate

>  <URL> (1,026)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (1,026)
159989-65-8

>  <ALogP> (1,026)
4.871

>  <HBA_Count> (1,026)
2

>  <HBD_Count> (1,026)
4

>  <Num_RotatableBonds> (1,026)
10

$$$$
Chloroprocaine hydrochloride.cdx
csChFnd80/05111810312D

 19 18  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.2499    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  5 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
1749

>  <Formula> (1,027)
C13H20Cl2N2O2

>  <MolWeight> (1,027)
307.2161

>  <Item Name> (1,027)
Chloroprocaine HCl

>  <Catalog Number> (1,027)
S4284

>  <Synonyms> (1,027)
N/A

>  <Target> (1,027)
Sodium Channel

>  <Form> (1,027)
Hydrochloride

>  <URL> (1,027)
http://www.selleckchem.com/products/chloroprocaine-hci.html

>  <CAS Number> (1,027)
3858-89-7

>  <ALogP> (1,027)
2.821

>  <HBA_Count> (1,027)
2

>  <HBD_Count> (1,027)
1

>  <Num_RotatableBonds> (1,027)
7

$$$$
Carteolol hydrochloride.cdx
csChFnd80/05111810312D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    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
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    9.6995    6.3000    0.0000 N   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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3659    1.9320    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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  3 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
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,028)
1750

>  <Formula> (1,028)
C16H25ClN2O3

>  <MolWeight> (1,028)
328.8343

>  <Item Name> (1,028)
Carteolol HCl

>  <Catalog Number> (1,028)
S4278

>  <Synonyms> (1,028)
N/A

>  <Target> (1,028)
Adrenergic Receptor

>  <Form> (1,028)
Hydrochloride

>  <URL> (1,028)
http://www.selleckchem.com/products/carteolol-hci.html

>  <CAS Number> (1,028)
51781-21-6

>  <ALogP> (1,028)
1.664

>  <HBA_Count> (1,028)
2

>  <HBD_Count> (1,028)
3

>  <Num_RotatableBonds> (1,028)
6

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/05111810312D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  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
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    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 H   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
    4.8497    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5253    3.1294    0.0000 Cl  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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 14  9  1  0  0  0  0
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 18 13  1  0  0  0  0
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  3 21  1  0  0  0  0
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 11 23  1  0  0  0  0
 15 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 13 29  1  6  0  0  0
 12 30  1  6  0  0  0
  9 31  1  6  0  0  0
 16 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,029)
1751

>  <Formula> (1,029)
C21H22Cl2N2O8

>  <MolWeight> (1,029)
501.31398

>  <Item Name> (1,029)
Demeclocycline HCl

>  <Catalog Number> (1,029)
S4279

>  <Synonyms> (1,029)
N/A

>  <Target> (1,029)
Antifection

>  <Form> (1,029)
Hydrochloride

>  <URL> (1,029)
http://www.selleckchem.com/products/demeclocycline-hci.html

>  <CAS Number> (1,029)
64-73-3

>  <ALogP> (1,029)
-0.053

>  <HBA_Count> (1,029)
3

>  <HBD_Count> (1,029)
5

>  <Num_RotatableBonds> (1,029)
2

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/05111810312D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    4.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    5.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843    7.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    7.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    3.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6765    4.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    5.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  8  1  0  0  0  0
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 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
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 12 13  2  0  0  0  0
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 15  2  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (1,030)
1752

>  <Formula> (1,030)
C20H22ClN

>  <MolWeight> (1,030)
311.84838

>  <Item Name> (1,030)
Cyclobenzaprine HCl

>  <Catalog Number> (1,030)
S4283

>  <Synonyms> (1,030)
N/A

>  <Target> (1,030)
5-HT Receptor

>  <Form> (1,030)
Hydrochloride

>  <URL> (1,030)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

>  <CAS Number> (1,030)
6202-23-9

>  <ALogP> (1,030)
4.709

>  <HBA_Count> (1,030)
0

>  <HBD_Count> (1,030)
0

>  <Num_RotatableBonds> (1,030)
3

$$$$
Anidulafungin.cdx
csChFnd80/05111810312D

 82 88  0  0  0  0  0  0  0  0999 V2000
    7.8510   15.6454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0539   14.9280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2763   15.6105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,031)
1754

>  <Formula> (1,031)
C58H73N7O17

>  <MolWeight> (1,031)
1140.23692

>  <Item Name> (1,031)
Anidulafungin (LY303366)

>  <Catalog Number> (1,031)
S4286

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
Antifection

>  <Form> (1,031)
Free Base

>  <URL> (1,031)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

>  <CAS Number> (1,031)
166663-25-8

>  <ALogP> (1,031)
-0.358

>  <HBA_Count> (1,031)
8

>  <HBD_Count> (1,031)
14

>  <Num_RotatableBonds> (1,031)
14

$$$$
Chloroambucil.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,032)
1755

>  <Formula> (1,032)
C14H19Cl2NO2

>  <MolWeight> (1,032)
304.21216

>  <Item Name> (1,032)
Chloroambucil

>  <Catalog Number> (1,032)
S4288

>  <Synonyms> (1,032)
Chlorambucil

>  <Target> (1,032)
DNA/RNA Synthesis

>  <Form> (1,032)
Free Base

>  <URL> (1,032)
http://www.selleckchem.com/products/chloroambucil.html

>  <CAS Number> (1,032)
305-03-3

>  <ALogP> (1,032)
3.899

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1

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0

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9

$$$$
Promethazine hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,033)
1759

>  <Formula> (1,033)
C17H21ClN2S

>  <MolWeight> (1,033)
320.88004

>  <Item Name> (1,033)
Promethazine HCl

>  <Catalog Number> (1,033)
S4293

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
Histamine Receptor

>  <Form> (1,033)
Hydrochloride

>  <URL> (1,033)
http://www.selleckchem.com/products/promethazine-hcl.html

>  <CAS Number> (1,033)
58-33-3

>  <ALogP> (1,033)
4.772

>  <HBA_Count> (1,033)
0

>  <HBD_Count> (1,033)
0

>  <Num_RotatableBonds> (1,033)
3

$$$$
MetoclopraMide HCl.cdx
csChFnd80/05111810312D

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   10.9119    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    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161    0.8470    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
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  5  9  1  0  0  0  0
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  9 17  2  0  0  0  0
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 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
1760

>  <Formula> (1,034)
C14H23Cl2N3O2

>  <MolWeight> (1,034)
336.25732

>  <Item Name> (1,034)
MetoclopraMide HCl

>  <Catalog Number> (1,034)
S4289

>  <Synonyms> (1,034)
N/A

>  <Target> (1,034)
Dopamine Receptor

>  <Form> (1,034)
Hydrochloride

>  <URL> (1,034)
http://www.selleckchem.com/products/metoclopramide-hcl.html

>  <CAS Number> (1,034)
7232-21-5

>  <ALogP> (1,034)
2.157

>  <HBA_Count> (1,034)
2

>  <HBD_Count> (1,034)
2

>  <Num_RotatableBonds> (1,034)
7

$$$$
Rotigotine.cdx
csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1287    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
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 10  6  1  0  0  0  0
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  3 12  1  1  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 19 20  1  0  0  0  0
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 22 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,035)
1762

>  <Formula> (1,035)
C19H25NOS

>  <MolWeight> (1,035)
315.4729

>  <Item Name> (1,035)
Rotigotine

>  <Catalog Number> (1,035)
S4274

>  <Synonyms> (1,035)
N/A

>  <Target> (1,035)
Dopamine Receptor

>  <Form> (1,035)
Free Base

>  <URL> (1,035)
http://www.selleckchem.com/products/rotigotine.html

>  <CAS Number> (1,035)
99755-59-6

>  <ALogP> (1,035)
4.986

>  <HBA_Count> (1,035)
0

>  <HBD_Count> (1,035)
1

>  <Num_RotatableBonds> (1,035)
6

$$$$
Diphenidol hydrochloride.cdx
csChFnd80/05111810312D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 15  9  1  0  0  0  0
  8 16  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,036)
1767

>  <Formula> (1,036)
C21H28ClNO

>  <MolWeight> (1,036)
345.90612

>  <Item Name> (1,036)
Diphenidol HCl

>  <Catalog Number> (1,036)
S4292

>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
AChR

>  <Form> (1,036)
Hydrochloride

>  <URL> (1,036)
http://www.selleckchem.com/products/diphenidol-hcl.html

>  <CAS Number> (1,036)
3254-89-5

>  <ALogP> (1,036)
4.774

>  <HBA_Count> (1,036)
0

>  <HBD_Count> (1,036)
0

>  <Num_RotatableBonds> (1,036)
6

$$$$
Digoxin .cdx
csChFnd80/05111810312D

 61 68  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 41 58  1  1  0  0  0
 39 59  1  6  0  0  0
 43 60  1  6  0  0  0
 42 61  1  6  0  0  0
M  END
>  <Mol_ID> (1,037)
1769

>  <Formula> (1,037)
C41H64O14

>  <MolWeight> (1,037)
780.93846

>  <Item Name> (1,037)
Digoxin

>  <Catalog Number> (1,037)
S4290

>  <Synonyms> (1,037)
N/A

>  <Target> (1,037)
Sodium Channel

>  <Form> (1,037)
Free Base

>  <URL> (1,037)
http://www.selleckchem.com/products/digoxin.html

>  <CAS Number> (1,037)
20830-75-5

>  <ALogP> (1,037)
1.999

>  <HBA_Count> (1,037)
8

>  <HBD_Count> (1,037)
5

>  <Num_RotatableBonds> (1,037)
7

$$$$
Dicoumarol.cdx
csChFnd80/05111810312D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6758    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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 10  5  1  0  0  0  0
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 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,038)
1770

>  <Formula> (1,038)
C19H12O6

>  <MolWeight> (1,038)
336.29498

>  <Item Name> (1,038)
Dicoumarol

>  <Catalog Number> (1,038)
S4299

>  <Synonyms> (1,038)
Dicumarol

>  <Target> (1,038)
Others

>  <Form> (1,038)
Free Base

>  <URL> (1,038)
http://www.selleckchem.com/products/dicoumarol.html

>  <CAS Number> (1,038)
66-76-2

>  <ALogP> (1,038)
2.789

>  <HBA_Count> (1,038)
4

>  <HBD_Count> (1,038)
2

>  <Num_RotatableBonds> (1,038)
2

$$$$
Procainamide hydrochloride.cdx
csChFnd80/05111810312D

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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 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
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    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
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    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
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   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    4.9980    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
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  5  6  2  0  0  0  0
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 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
1773

>  <Formula> (1,039)
C13H22ClN3O

>  <MolWeight> (1,039)
271.78628

>  <Item Name> (1,039)
Procainamide HCl

>  <Catalog Number> (1,039)
S4294

>  <Synonyms> (1,039)
N/A

>  <Target> (1,039)
Sodium Channel

>  <Form> (1,039)
Hydrochloride

>  <URL> (1,039)
http://www.selleckchem.com/products/procainamide-hcl.html

>  <CAS Number> (1,039)
614-39-1

>  <ALogP> (1,039)
1.509

>  <HBA_Count> (1,039)
1

>  <HBD_Count> (1,039)
2

>  <Num_RotatableBonds> (1,039)
6

$$$$
Labetalol hydrochloride.cdx
csChFnd80/05111810312D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 14 20  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
1774

>  <Formula> (1,040)
C19H25ClN2O3

>  <MolWeight> (1,040)
364.8664

>  <Item Name> (1,040)
Labetalol HCl

>  <Catalog Number> (1,040)
S4291

>  <Synonyms> (1,040)
N/A

>  <Target> (1,040)
Adrenergic Receptor

>  <Form> (1,040)
Hydrochloride

>  <URL> (1,040)
http://www.selleckchem.com/products/labetalol-hcl.html

>  <CAS Number> (1,040)
32780-64-6

>  <ALogP> (1,040)
2.737

>  <HBA_Count> (1,040)
1

>  <HBD_Count> (1,040)
4

>  <Num_RotatableBonds> (1,040)
8

$$$$
Meclofenamate sodium.cdx
csChFnd80/05111810312D

 20 21  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
    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   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
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
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 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
1777

>  <Formula> (1,041)
C14H10Cl2NNaO2

>  <MolWeight> (1,041)
318.13047

>  <Item Name> (1,041)
Meclofenamate sodium

>  <Catalog Number> (1,041)
S4295

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
COX

>  <Form> (1,041)
Sodium Salt

>  <URL> (1,041)
http://www.selleckchem.com/products/meclofenamate-sodium.html

>  <CAS Number> (1,041)
6385-02-0

>  <ALogP> (1,041)
4.915

>  <HBA_Count> (1,041)
2

>  <HBD_Count> (1,041)
1

>  <Num_RotatableBonds> (1,041)
4

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/05111810312D

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    0.1630    5.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    4.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3908    7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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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M  END
>  <Mol_ID> (1,042)
1778

>  <Formula> (1,042)
C17H17ClF6N2O

>  <MolWeight> (1,042)
414.7730992

>  <Item Name> (1,042)
Mefloquine HCl

>  <Catalog Number> (1,042)
S4420

>  <Synonyms> (1,042)
N/A

>  <Target> (1,042)
Antifection

>  <Form> (1,042)
Hydrochloride

>  <URL> (1,042)
http://www.selleckchem.com/products/mefloquine-hcl.html

>  <CAS Number> (1,042)
51773-92-3

>  <ALogP> (1,042)
4.684

>  <HBA_Count> (1,042)
1

>  <HBD_Count> (1,042)
2

>  <Num_RotatableBonds> (1,042)
4

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,043)
1781

>  <Formula> (1,043)
C64H110N6O16

>  <MolWeight> (1,043)
1219.5888

>  <Item Name> (1,043)
Aliskiren Hemifumarate

>  <Catalog Number> (1,043)
S2199

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
RAAS

>  <Form> (1,043)
fumarate salt

>  <URL> (1,043)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

>  <CAS Number> (1,043)
173334-58-2

>  <ALogP> (1,043)
1.735

>  <HBA_Count> (1,043)
12

>  <HBD_Count> (1,043)
8

>  <Num_RotatableBonds> (1,043)
40

$$$$
Bepotastine besilate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,044)
1782

>  <Formula> (1,044)
C27H31ClN2O6S

>  <MolWeight> (1,044)
547.06284

>  <Item Name> (1,044)
Bepotastine Besilate

>  <Catalog Number> (1,044)
S3037

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
Histamine Receptor

>  <Form> (1,044)
Besilate salt

>  <URL> (1,044)
http://www.selleckchem.com/products/bepotastine-besilate.html

>  <CAS Number> (1,044)
190786-44-8

>  <ALogP> (1,044)
1.371

>  <HBA_Count> (1,044)
3

>  <HBD_Count> (1,044)
0

>  <Num_RotatableBonds> (1,044)
9

$$$$
Caspofungin acetate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,045)
1783

>  <Formula> (1,045)
C56H96N10O19

>  <MolWeight> (1,045)
1213.41704

>  <Item Name> (1,045)
Caspofungin Acetate

>  <Catalog Number> (1,045)
S3073

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
Antifection

>  <Form> (1,045)
diacetate

>  <URL> (1,045)
http://www.selleckchem.com/products/caspofungin-acetate.html

>  <CAS Number> (1,045)
179463-17-3

>  <ALogP> (1,045)
-8.482

>  <HBA_Count> (1,045)
9

>  <HBD_Count> (1,045)
16

>  <Num_RotatableBonds> (1,045)
23

$$$$
Doripenem Hydrate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,046)
1784

>  <Formula> (1,046)
C15H26N4O7S2

>  <MolWeight> (1,046)
438.51954

>  <Item Name> (1,046)
Doripenem Hydrate

>  <Catalog Number> (1,046)
S1374

>  <Synonyms> (1,046)
S-4661

>  <Target> (1,046)
Antifection

>  <Form> (1,046)
Hydrate

>  <URL> (1,046)
http://www.selleckchem.com/products/Doripenem-Hydrate.html

>  <CAS Number> (1,046)
364622-82-2

>  <ALogP> (1,046)
-5.546

>  <HBA_Count> (1,046)
4

>  <HBD_Count> (1,046)
4

>  <Num_RotatableBonds> (1,046)
7

$$$$
Fesoterodine fumarate.cdx
csChFnd80/05111810312D

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  8 20  1  0  0  0  0
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 32 33  1  0  0  0  0
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 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  2  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,047)
1785

>  <Formula> (1,047)
C30H41NO7

>  <MolWeight> (1,047)
527.64904

>  <Item Name> (1,047)
Fesoterodine Fumarate

>  <Catalog Number> (1,047)
S2240

>  <Synonyms> (1,047)
N/A

>  <Target> (1,047)
AChR

>  <Form> (1,047)
Fumarate 

>  <URL> (1,047)
http://www.selleckchem.com/products/Fesoterodine-fumarate-Toviaz.html

>  <CAS Number> (1,047)
286930-03-8

>  <ALogP> (1,047)
2.714

>  <HBA_Count> (1,047)
4

>  <HBD_Count> (1,047)
1

>  <Num_RotatableBonds> (1,047)
13

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/05111810312D

 67 68  0  0  0  0  0  0  0  0999 V2000
    8.6143    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8310    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0476    5.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0434    9.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601   10.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0434   12.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2601    3.5500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9819    7.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1985    7.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4110    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6234    7.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8358    7.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0483    7.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2607    7.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.6234    9.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7624    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1915    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4039    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6163    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8288    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0412    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  6  0  0  0
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 36 32  1  0  0  0  0
 35 37  2  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 38 41  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 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
 48 51  1  1  0  0  0
 47 52  1  6  0  0  0
 46 53  1  6  0  0  0
 45 54  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 58 59  1  0  0  0  0
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 60 61  1  0  0  0  0
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 62 63  1  0  0  0  0
 61 64  1  1  0  0  0
 60 65  1  6  0  0  0
 59 66  1  6  0  0  0
 58 67  1  6  0  0  0
M  END
>  <Mol_ID> (1,048)
1786

>  <Formula> (1,048)
C37H56F7N6O16P

>  <MolWeight> (1,048)
1004.8337234

>  <Item Name> (1,048)
Fosaprepitant dimeglumine salt

>  <Catalog Number> (1,048)
S3038

>  <Synonyms> (1,048)
MK-0517

>  <Target> (1,048)
Others

>  <Form> (1,048)
dimeglumine salt

>  <URL> (1,048)
http://www.selleckchem.com/products/fosaprepitant.html

>  <CAS Number> (1,048)
265121-04-8

>  <ALogP> (1,048)
-1.235

>  <HBA_Count> (1,048)
4

>  <HBD_Count> (1,048)
13

>  <Num_RotatableBonds> (1,048)
21

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/05111810312D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2583    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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 15 16  1  0  0  0  0
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 22 17  1  0  0  0  0
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 26 21  1  0  0  0  0
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  9 28  1  1  0  0  0
 17 29  1  1  0  0  0
 24 30  1  0  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,049)
1787

>  <Formula> (1,049)
C22H26ClF2NO4

>  <MolWeight> (1,049)
441.8959464

>  <Item Name> (1,049)
Nebivolol HCl

>  <Catalog Number> (1,049)
S1549

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
Adrenergic Receptor

>  <Form> (1,049)
Hydrochloride

>  <URL> (1,049)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <CAS Number> (1,049)
152520-56-4

>  <ALogP> (1,049)
3.939

>  <HBA_Count> (1,049)
2

>  <HBD_Count> (1,049)
3

>  <Num_RotatableBonds> (1,049)
6

$$$$
Ouabain Octahydrate.cdx
csChFnd80/05111810312D

 51 48  0  0  0  0  0  0  0  0999 V2000
    9.0948    4.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2785    5.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2516    6.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.8430    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822    5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4516    3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223    7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    3.1278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7160    6.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0453    4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,050)
1788

>  <Formula> (1,050)
C29H60O20

>  <MolWeight> (1,050)
728.7747

>  <Item Name> (1,050)
Ouabain

>  <Catalog Number> (1,050)
S4016

>  <Synonyms> (1,050)
N/A

>  <Target> (1,050)
Sodium Channel

>  <Form> (1,050)
8hydrate

>  <URL> (1,050)
http://www.selleckchem.com/products/ouabain.html

>  <CAS Number> (1,050)
630-60-4

>  <ALogP> (1,050)
-3.829

>  <HBA_Count> (1,050)
4

>  <HBD_Count> (1,050)
6

>  <Num_RotatableBonds> (1,050)
4

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,051)
1789

>  <Formula> (1,051)
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>  <MolWeight> (1,051)
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>  <Item Name> (1,051)
Tacrolimus (FK506)

>  <Catalog Number> (1,051)
S5003

>  <Synonyms> (1,051)
FR900506

>  <Target> (1,051)
mTOR

>  <Form> (1,051)
Free Base

>  <URL> (1,051)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

>  <CAS Number> (1,051)
104987-11-3

>  <ALogP> (1,051)
4.832

>  <HBA_Count> (1,051)
9

>  <HBD_Count> (1,051)
2

>  <Num_RotatableBonds> (1,051)
7

$$$$
Rosuvastatin calcium.cdx
csChFnd80/05111810312D

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filgotinib.cdx
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    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 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
    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
    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
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   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
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.3124    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
    2.4249    9.1000    0.0000 N   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    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    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
    6.0622   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  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
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 10 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 23  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,055)
1799

>  <Formula> (1,055)
C21H23N5O3S

>  <MolWeight> (1,055)
425.50402

>  <Item Name> (1,055)
Filgotinib£¨GLPG0643)

>  <Catalog Number> (1,055)
S7605

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
JAK

>  <Form> (1,055)
Free Base

>  <URL> (1,055)
http://www.selleckchem.com/products/filgotinib.html

>  <CAS Number> (1,055)
1206161-97-8

>  <ALogP> (1,055)
2.461

>  <HBA_Count> (1,055)
5

>  <HBD_Count> (1,055)
1

>  <Num_RotatableBonds> (1,055)
5

$$$$
Mupirocin .cdx
csChFnd80/05111810312D

 37 38  0  0  0  0  0  0  0  0999 V2000
    7.3070    3.7256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    2.3288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7382    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8805    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    3.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4430    4.5516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1366    4.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2679    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2850    2.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6824    5.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6986    3.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    4.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0892    5.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3684    5.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4998    5.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7790    5.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9105    6.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1897    5.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3211    6.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6003    5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7359    6.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7521    4.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    2.0719    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3758    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    2.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4543    0.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    3.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    1.3997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2122    2.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3997    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
    1.2122    3.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  1  8  1  1  0  0  0
  5  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  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 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
 24 26  2  0  0  0  0
  2 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
  2 31  1  1  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  6  0  0  0
M  END
>  <Mol_ID> (1,056)
1800

>  <Formula> (1,056)
C26H44O9

>  <MolWeight> (1,056)
500.62216

>  <Item Name> (1,056)
Mupirocin

>  <Catalog Number> (1,056)
S4297

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
DNA/RNA Synthesis

>  <Form> (1,056)
Free Base

>  <URL> (1,056)
http://www.selleckchem.com/products/mupirocin.html

>  <CAS Number> (1,056)
12650-69-0

>  <ALogP> (1,056)
2.739

>  <HBA_Count> (1,056)
5

>  <HBD_Count> (1,056)
3

>  <Num_RotatableBonds> (1,056)
17

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/05111810312D

 56 59  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  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    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  2  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
   12.1244    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  1  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  2  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    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    0.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 O   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
   15.8807    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 H   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
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    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
    3.6373    4.2000    0.0000 C   0  0  1  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  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    0.7000    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
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   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
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 O   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
    4.8497    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  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    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    4.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  1  0  0  0
 12 18  1  6  0  0  0
 13 19  2  0  0  0  0
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  9 15  1  0  0  0  0
 15 21  1  0  0  0  0
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 23  9  1  0  0  0  0
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 15 25  1  1  0  0  0
  9 26  1  6  0  0  0
  8 27  1  6  0  0  0
 27 28  1  0  0  0  0
  6 29  2  0  0  0  0
  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
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 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
 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> (1,057)
1803

>  <Formula> (1,057)
C38H65NO14

>  <MolWeight> (1,057)
759.921

>  <Item Name> (1,057)
Erythromycin Cyclocarbonate

>  <Catalog Number> (1,057)
S7550

>  <Synonyms> (1,057)
N/A

>  <Target> (1,057)
Antifection

>  <Form> (1,057)
Free Base

>  <URL> (1,057)
http://www.selleckchem.com/products/erythromycin-cyclocarbonate.html

>  <CAS Number> (1,057)
55224-05-0

>  <ALogP> (1,057)
3.172

>  <HBA_Count> (1,057)
11

>  <HBD_Count> (1,057)
2

>  <Num_RotatableBonds> (1,057)
7

$$$$
Salmeterol xinafoate.cdx
csChFnd80/05111810312D

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.5870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C36H45NO7

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Salmeterol Xinafoate

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N/A

>  <Target> (1,058)
Adrenergic Receptor

>  <Form> (1,058)
xinafoate

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94749-08-3

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$$$$
Clopidol.cdx
csChFnd80/05111810312D

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S4142

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N/A

>  <Target> (1,059)
Antifection

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Free Base

>  <URL> (1,059)
http://www.selleckchem.com/products/clopidol.html

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2971-90-6

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$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/05111810312D

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1837

>  <Formula> (1,060)
C18H29ClN2O

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>  <Item Name> (1,060)
Levobupivacaine HCl

>  <Catalog Number> (1,060)
S4061

>  <Synonyms> (1,060)
N/A

>  <Target> (1,060)
Sodium Channel

>  <Form> (1,060)
Hydrochloride

>  <URL> (1,060)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

>  <CAS Number> (1,060)
27262-48-2

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$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/05111810312D

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1839

>  <Formula> (1,061)
C20H28ClN7O3S

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>  <Item Name> (1,061)
Cerdulatinib (PRT062070, PRT2070)

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>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
JAK

>  <Form> (1,061)
Hydrochloride

>  <URL> (1,061)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

>  <CAS Number> (1,061)
1369761-01-2

>  <ALogP> (1,061)
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$$$$
Obeticholic acid.cdx
csChFnd80/05111810312D

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Obeticholic Acid

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FXR

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459789-99-2

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$$$$
RG7388.cdx
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Mdm2

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$$$$
Ketorolac.cdx
csChFnd80/05111810312D

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$$$$
3469-LCZ696.cdx
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A   66
5/2H2O
M  END
>  <Mol_ID> (1,065)
1846

>  <Formula> (1,065)
C48H58N6Na3O8R+3

>  <MolWeight> (1,065)
915.97883

>  <Item Name> (1,065)
LCZ696

>  <Catalog Number> (1,065)
S7678

>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
RAAS

>  <Form> (1,065)
Sodium salt hydrate

>  <URL> (1,065)
http://www.selleckchem.com/products/lcz696.html

>  <CAS Number> (1,065)
936623-90-4

>  <ALogP> (1,065)
8.591

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9

>  <HBD_Count> (1,065)
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>  <Num_RotatableBonds> (1,065)
22

$$$$
ACILAC (lactulose).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,066)
1848

>  <Formula> (1,066)
C12H22O11

>  <MolWeight> (1,066)
342.29648

>  <Item Name> (1,066)
Lactulose

>  <Catalog Number> (1,066)
S1511

>  <Synonyms> (1,066)
N/A

>  <Target> (1,066)
Others

>  <Form> (1,066)
Free Base

>  <URL> (1,066)
http://www.selleckchem.com/products/Lactulose(Enulose).html

>  <CAS Number> (1,066)
4618-18-2

>  <ALogP> (1,066)
-4.621

>  <HBA_Count> (1,066)
3

>  <HBD_Count> (1,066)
8

>  <Num_RotatableBonds> (1,066)
8

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,067)
1851

>  <Formula> (1,067)
C49H54F2N8O6

>  <MolWeight> (1,067)
888.9998664

>  <Item Name> (1,067)
Ledipasvir (GS5885)

>  <Catalog Number> (1,067)
S7579

>  <Synonyms> (1,067)
N/A

>  <Target> (1,067)
HCV Protease

>  <Form> (1,067)
Free Base

>  <URL> (1,067)
http://www.selleckchem.com/products/ledipasvir-gs5885.html

>  <CAS Number> (1,067)
1256388-51-8

>  <ALogP> (1,067)
7.304

>  <HBA_Count> (1,067)
8

>  <HBD_Count> (1,067)
4

>  <Num_RotatableBonds> (1,067)
12

$$$$
Defactinib.cdx
csChFnd80/05111810312D

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>  <Synonyms> (1,068)
VS-6063, PF-04554878

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FAK

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Free Base

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$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/05111810312D

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>  <Target> (1,069)
EGFR

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$$$$
Edoxaban.cdx
csChFnd80/05111810312D

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>  <Formula> (1,070)
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>  <MolWeight> (1,070)
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>  <Item Name> (1,070)
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>  <Catalog Number> (1,070)
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>  <Synonyms> (1,070)
DU-176b

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Factor Xa

>  <Form> (1,070)
Tosylate hydrate

>  <URL> (1,070)
http://www.selleckchem.com/products/edoxaban.html

>  <CAS Number> (1,070)
1229194-11-9

>  <ALogP> (1,070)
2.286

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7

$$$$
BAF312 (Siponimod).cdx
csChFnd80/05111810312D

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$$$$
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$$$$
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>  <Mol_ID> (1,078)
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>  <Formula> (1,078)
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>  <Item Name> (1,078)
(S)-crizotinib

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S7505

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
MTH1

>  <Form> (1,078)
Free Base

>  <URL> (1,078)
http://www.selleckchem.com/products/s-crizotinib.html

>  <CAS Number> (1,078)
1374356-45-2

>  <ALogP> (1,078)
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5

$$$$
Afatinib dimaleate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,079)
1928

>  <Formula> (1,079)
C32H33ClFN5O11

>  <MolWeight> (1,079)
718.0827232

>  <Item Name> (1,079)
Afatinib (BIBW2992) Dimaleate

>  <Catalog Number> (1,079)
S7810

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
EGFR

>  <Form> (1,079)
Dimaleate

>  <URL> (1,079)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

>  <CAS Number> (1,079)
850140-73-7

>  <ALogP> (1,079)
0.96

>  <HBA_Count> (1,079)
9

>  <HBD_Count> (1,079)
2

>  <Num_RotatableBonds> (1,079)
12

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,080)
1931

>  <Formula> (1,080)
C18H17Cl2FN4OS

>  <MolWeight> (1,080)
427.3231832

>  <Item Name> (1,080)
Afuresertib (GSK2110183)

>  <Catalog Number> (1,080)
S7521

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
Akt

>  <Form> (1,080)
Free Base

>  <URL> (1,080)
http://www.selleckchem.com/products/afuresertib-gsk2110183.html

>  <CAS Number> (1,080)
1047644-62-1

>  <ALogP> (1,080)
3.884

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2

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6

$$$$
Marimastat (BB-25.cdx
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>  <Mol_ID> (1,081)
1939

>  <Formula> (1,081)
C15H29N3O5

>  <MolWeight> (1,081)
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>  <Item Name> (1,081)
Marimastat (BB-2516)

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S7156

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
MMP

>  <Form> (1,081)
Free Base

>  <URL> (1,081)
http://www.selleckchem.com/products/marimastat.html

>  <CAS Number> (1,081)
154039-60-8

>  <ALogP> (1,081)
0.239

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3

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4

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8

$$$$
XL147.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,082)
1948

>  <Formula> (1,082)
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>  <MolWeight> (1,082)
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>  <Item Name> (1,082)
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>  <Catalog Number> (1,082)
S7645

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
PI3K

>  <Form> (1,082)
Free Base

>  <URL> (1,082)
http://www.selleckchem.com/products/pilaralisib-xl147.html

>  <CAS Number> (1,082)
934526-89-3

>  <ALogP> (1,082)
4.012

>  <HBA_Count> (1,082)
6

>  <HBD_Count> (1,082)
4

>  <Num_RotatableBonds> (1,082)
8

$$$$
ARRY-614.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,083)
1951

>  <Formula> (1,083)
C31H33FN6O3

>  <MolWeight> (1,083)
556.6305232

>  <Item Name> (1,083)
Pexmetinib (ARRY-614)

>  <Catalog Number> (1,083)
S7799

>  <Synonyms> (1,083)
N/A

>  <Target> (1,083)
p38 MAPK

>  <Form> (1,083)
Free Base

>  <URL> (1,083)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

>  <CAS Number> (1,083)
945614-12-0

>  <ALogP> (1,083)
6.271

>  <HBA_Count> (1,083)
4

>  <HBD_Count> (1,083)
3

>  <Num_RotatableBonds> (1,083)
9

$$$$
Ulipristal.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,084)
1953

>  <Formula> (1,084)
C28H35NO3

>  <MolWeight> (1,084)
433.5824

>  <Item Name> (1,084)
Ulipristal

>  <Catalog Number> (1,084)
S3081

>  <Synonyms> (1,084)
CDB-2914

>  <Target> (1,084)
Estrogen/progestogen Receptor

>  <Form> (1,084)
Free Base

>  <URL> (1,084)
http://www.selleckchem.com/products/ulipristal.html

>  <CAS Number> (1,084)
159811-51-5

>  <ALogP> (1,084)
4.309

>  <HBA_Count> (1,084)
2

>  <HBD_Count> (1,084)
0

>  <Num_RotatableBonds> (1,084)
3

$$$$
PLX3397.cdx
csChFnd80/05111810312D

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   14.1220    3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4914    3.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9240    4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9873    5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6179    5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2887    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2222    4.1145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7198    6.4782    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
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  6  1  1  0  0  0  0
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  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,085)
1956

>  <Formula> (1,085)
C20H15ClF3N5

>  <MolWeight> (1,085)
417.8148096

>  <Item Name> (1,085)
Pexidartinib (PLX3397)

>  <Catalog Number> (1,085)
S7818

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
CSF-1R

>  <Form> (1,085)
Free Base

>  <URL> (1,085)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

>  <CAS Number> (1,085)
1029044-16-3

>  <ALogP> (1,085)
4.811

>  <HBA_Count> (1,085)
3

>  <HBD_Count> (1,085)
2

>  <Num_RotatableBonds> (1,085)
6

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/05111810312D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9146    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5520    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  0  0  0  0
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  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  1  0  0  0
 22 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,086)
1957

>  <Formula> (1,086)
C21H21F3IN3O2

>  <MolWeight> (1,086)
531.3100196

>  <Item Name> (1,086)
Cobimetinib (GDC-0973, RG7420)

>  <Catalog Number> (1,086)
S8041

>  <Synonyms> (1,086)
XL518

>  <Target> (1,086)
MEK

>  <Form> (1,086)
Free Base

>  <URL> (1,086)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

>  <CAS Number> (1,086)
934660-93-2

>  <ALogP> (1,086)
3.701

>  <HBA_Count> (1,086)
1

>  <HBD_Count> (1,086)
2

>  <Num_RotatableBonds> (1,086)
4

$$$$
BVD-523.cdx
csChFnd80/05111810312D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4193    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0742    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8441    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,087)
1958

>  <Formula> (1,087)
C21H22Cl2N4O2

>  <MolWeight> (1,087)
433.33098

>  <Item Name> (1,087)
Ulixertinib (BVD-523, VRT752271)

>  <Catalog Number> (1,087)
S7854

>  <Synonyms> (1,087)
N/A

>  <Target> (1,087)
ERK

>  <Form> (1,087)
Free Base

>  <URL> (1,087)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

>  <CAS Number> (1,087)
869886-67-9

>  <ALogP> (1,087)
4.266

>  <HBA_Count> (1,087)
2

>  <HBD_Count> (1,087)
4

>  <Num_RotatableBonds> (1,087)
7

$$$$
Tenofovir alafenamide.cdx
csChFnd80/05111810312D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.8088    9.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 10  1  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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 18 28  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (1,088)
1959

>  <Formula> (1,088)
C21H29N6O5P

>  <MolWeight> (1,088)
476.465921

>  <Item Name> (1,088)
Tenofovir Alafenamide (GS-7340)

>  <Catalog Number> (1,088)
S7856

>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
Reverse Transcriptase

>  <Form> (1,088)
Free Base

>  <URL> (1,088)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

>  <CAS Number> (1,088)
379270-37-8

>  <ALogP> (1,088)
1.526

>  <HBA_Count> (1,088)
8

>  <HBD_Count> (1,088)
2

>  <Num_RotatableBonds> (1,088)
12

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/05111810312D

 41 42  0  0  0  0  0  0  0  0999 V2000
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   17.5316    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3233    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8489    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9167    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3229    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6027    8.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    7.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    9.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3266    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
 22 24  2  0  0  0  0
  9 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
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 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 38 39  2  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,089)
1962

>  <Formula> (1,089)
C29H36N6O6

>  <MolWeight> (1,089)
564.63274

>  <Item Name> (1,089)
Eltrombopag olamine

>  <Catalog Number> (1,089)
S2229

>  <Synonyms> (1,089)
SB-497115-GR, SB497115

>  <Target> (1,089)
Thrombin

>  <Form> (1,089)
diolamine

>  <URL> (1,089)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

>  <CAS Number> (1,089)
496775-62-3

>  <ALogP> (1,089)
-0.151

>  <HBA_Count> (1,089)
4

>  <HBD_Count> (1,089)
6

>  <Num_RotatableBonds> (1,089)
7

$$$$
S4002.cdx
csChFnd80/05111810312D

 34 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7257    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4660    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8617    7.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5302    8.1129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2943    9.0118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1932    7.2477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    1.8983    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5722    0.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1770    1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 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
 11 15  1  6  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,090)
1975

>  <Formula> (1,090)
C16H20F6N5O6P

>  <MolWeight> (1,090)
523.3240802

>  <Item Name> (1,090)
Sitagliptin phosphate monohydrate

>  <Catalog Number> (1,090)
S4002

>  <Synonyms> (1,090)
MK-0431

>  <Target> (1,090)
DPP-4

>  <Form> (1,090)
 phosphate &monohydrate

>  <URL> (1,090)
http://www.selleckchem.com/products/Sitagliptin.html

>  <CAS Number> (1,090)
654671-77-9

>  <ALogP> (1,090)
1.254

>  <HBA_Count> (1,090)
3

>  <HBD_Count> (1,090)
1

>  <Num_RotatableBonds> (1,090)
5

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/05111810312D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.3931    8.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3931    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    6.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    8.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    9.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    6.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098    7.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    8.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804   10.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    3.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.7383    4.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    3.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9188    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5454    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.5604    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    4.1411    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    4.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
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 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,091)
1982

>  <Formula> (1,091)
C18H23N5NaO8P

>  <MolWeight> (1,091)
491.367451

>  <Item Name> (1,091)
Dibutyryl-cAMP (Bucladesine)

>  <Catalog Number> (1,091)
S7858

>  <Synonyms> (1,091)
dbcAMP

>  <Target> (1,091)
PKA

>  <Form> (1,091)
sodium salt

>  <URL> (1,091)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

>  <CAS Number> (1,091)
16980-89-5

>  <ALogP> (1,091)
1.028

>  <HBA_Count> (1,091)
10

>  <HBD_Count> (1,091)
1

>  <Num_RotatableBonds> (1,091)
9

$$$$
S3027.cdx
csChFnd80/05111810312D

 39 40  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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 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
  3 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
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 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
 29 31  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
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
1984

>  <Formula> (1,092)
C30H30CaO8

>  <MolWeight> (1,092)
558.6324

>  <Item Name> (1,092)
Fenoprofen calcium hydrate

>  <Catalog Number> (1,092)
S3027

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
Immunology & Inflammation related

>  <Form> (1,092)
Calcium dihydrate salt

>  <URL> (1,092)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

>  <CAS Number> (1,092)
71720-56-4

>  <ALogP> (1,092)
6.802

>  <HBA_Count> (1,092)
6

>  <HBD_Count> (1,092)
0

>  <Num_RotatableBonds> (1,092)
12

$$$$
S4059.cdx
csChFnd80/05111810312D

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    1.9005    3.5843    0.0000 Fe  0  6  0  0  0  0  0  0  0  0  0  0
    1.9005    4.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8969    4.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0023    5.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    1.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.0729    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.2734    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
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  3  0  0  0  0
  4  9  3  0  0  0  0
  7 10  3  0  0  0  0
  6 11  3  0  0  0  0
  5 12  3  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,093)
1985

>  <Formula> (1,093)
C5FeN6Na2O

>  <MolWeight> (1,093)
261.91764

>  <Item Name> (1,093)
Sodium Nitroprusside

>  <Catalog Number> (1,093)
S4059

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
Others

>  <Form> (1,093)
Fe complex

>  <URL> (1,093)
http://www.selleckchem.com/products/sodium-nitroprusside.html

>  <CAS Number> (1,093)
14402-89-2

>  <ALogP> (1,093)
0.571

>  <HBA_Count> (1,093)
1

>  <HBD_Count> (1,093)
0

>  <Num_RotatableBonds> (1,093)
1

$$$$
Sertaconazole nitrate.cdx
csChFnd80/05111810312D

 31 33  0  0  0  0  0  0  0  0999 V2000
   11.1920    5.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3661    4.4008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0038    3.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6057    2.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040    4.2823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3894    5.9969    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3793    6.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0170    8.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0069    9.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3592    8.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7216    7.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7316    6.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3492    9.9567    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    7.0371    6.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6777    5.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    6.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    6.7930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6874    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.3874    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3874    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 18 26  2  0  0  0  0
 19 23  2  0  0  0  0
 26 27  1  0  0  0  0
 17 20  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,094)
1986

>  <Formula> (1,094)
C20H16Cl3N3O4S

>  <MolWeight> (1,094)
500.78274

>  <Item Name> (1,094)
Sertaconazole nitrate

>  <Catalog Number> (1,094)
S3161

>  <Synonyms> (1,094)
FI-7045

>  <Target> (1,094)
Antifection

>  <Form> (1,094)
Nitrate

>  <URL> (1,094)
http://www.selleckchem.com/products/sertaconazole-nitrate.html

>  <CAS Number> (1,094)
99592-39-9

>  <ALogP> (1,094)
4.584

>  <HBA_Count> (1,094)
2

>  <HBD_Count> (1,094)
0

>  <Num_RotatableBonds> (1,094)
6

$$$$
Pyrilamine Maleate.cdx
csChFnd80/05111810312D

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    0.0000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.3411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.1286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   10.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8682    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 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
  7 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
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,095)
1987

>  <Formula> (1,095)
C21H27N3O5

>  <MolWeight> (1,095)
401.45618

>  <Item Name> (1,095)
Pyrilamine maleate

>  <Catalog Number> (1,095)
S4382

>  <Synonyms> (1,095)
Mepyramine Maleate

>  <Target> (1,095)
Others

>  <Form> (1,095)
maleate

>  <URL> (1,095)
http://www.selleckchem.com/products/pyrila

>  <CAS Number> (1,095)
59-33-6

>  <ALogP> (1,095)
0.09

>  <HBA_Count> (1,095)
4

>  <HBD_Count> (1,095)
0

>  <Num_RotatableBonds> (1,095)
9

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/05111810312D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.4320    1.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    1.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102    4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203    5.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503    3.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588    2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8372    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1920    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5835    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    4.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4546    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.1820    0.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    4.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
  7 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,096)
1990

>  <Formula> (1,096)
C11H13BrFN7O4S

>  <MolWeight> (1,096)
438.2328232

>  <Item Name> (1,096)
Epacadostat (INCB024360)

>  <Catalog Number> (1,096)
S7910

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
IDO

>  <Form> (1,096)
Free Base

>  <URL> (1,096)
http://www.selleckchem.com/products/epacadostat-incb024360.html

>  <CAS Number> (1,096)
1204669-58-8

>  <ALogP> (1,096)
0.378

>  <HBA_Count> (1,096)
6

>  <HBD_Count> (1,096)
4

>  <Num_RotatableBonds> (1,096)
8

$$$$
Oltipraz.cdx
csChFnd80/05111810312D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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1995

>  <Formula> (1,097)
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226.34164

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Oltipraz

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S7864

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
Nrf2

>  <Form> (1,097)
Free Base

>  <URL> (1,097)
http://www.selleckchem.com/products/oltipraz.html

>  <CAS Number> (1,097)
64224-21-1

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2.225

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>  <Mol_ID> (1,098)
2006

>  <Formula> (1,098)
C20H18FNO4

>  <MolWeight> (1,098)
355.3596232

>  <Item Name> (1,098)
Vidofludimus

>  <Catalog Number> (1,098)
S7262

>  <Synonyms> (1,098)
SC12267, 4SC-101

>  <Target> (1,098)
Dehydrogenase

>  <Form> (1,098)
Free Base

>  <URL> (1,098)
http://www.selleckchem.com/products/vidofludimus.html

>  <CAS Number> (1,098)
717824-30-1

>  <ALogP> (1,098)
3.878

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3

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1

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$$$$
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csChFnd80/05111810312D

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>  <Mol_ID> (1,099)
2018

>  <Formula> (1,099)
C18H32CaN2O10

>  <MolWeight> (1,099)
476.53208

>  <Item Name> (1,099)
Calcium D-Panthotenate

>  <Catalog Number> (1,099)
S4503

>  <Synonyms> (1,099)
D-Pantothenic Acid Calcium

>  <Target> (1,099)
Vitamin

>  <Form> (1,099)
Free Base

>  <URL> (1,099)
http://www.selleckchem.com/products/calcium-d-panthotenate.html

>  <CAS Number> (1,099)
137-08-6

>  <ALogP> (1,099)
-1.935

>  <HBA_Count> (1,099)
6

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16

$$$$
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csChFnd80/05111810312D

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2023

>  <Formula> (1,100)
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Quisinostat (JNJ-26481585) 2HCl

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N/A

>  <Target> (1,100)
HDAC

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>  <URL> (1,100)
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875320-31-3

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$$$$
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csChFnd80/05111810312D

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csChFnd80/05111810312D

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csChFnd80/05111810312D

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STAT

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Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/05111810312D

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csChFnd80/05111810312D

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csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,106)
2050

>  <Formula> (1,106)
C21H25ClO5S

>  <MolWeight> (1,106)
424.9382

>  <Item Name> (1,106)
Sotagliflozin (LX4211)

>  <Catalog Number> (1,106)
S8103

>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
SGLT

>  <Form> (1,106)
Free Base

>  <URL> (1,106)
http://www.selleckchem.com/products/sotagliflozin-lx4211.html

>  <CAS Number> (1,106)
1018899-04-1

>  <ALogP> (1,106)
3.734

>  <HBA_Count> (1,106)
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>  <HBD_Count> (1,106)
3

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6

$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,107)
2054

>  <Formula> (1,107)
C29H33FN2O4

>  <MolWeight> (1,107)
492.5817232

>  <Item Name> (1,107)
Vorapaxar (SCH 530348)

>  <Catalog Number> (1,107)
S8067

>  <Synonyms> (1,107)
SCH 530348, MK-5348

>  <Target> (1,107)
Protease-activated Receptor

>  <Form> (1,107)
Free Base

>  <URL> (1,107)
http://www.selleckchem.com/products/vorapaxar.html

>  <CAS Number> (1,107)
618385-01-6

>  <ALogP> (1,107)
5.261

>  <HBA_Count> (1,107)
5

>  <HBD_Count> (1,107)
1

>  <Num_RotatableBonds> (1,107)
6

$$$$
TH-302.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,108)
2057

>  <Formula> (1,108)
C9H16Br2N5O4P

>  <MolWeight> (1,108)
449.036201

>  <Item Name> (1,108)
TH-302
TH-302

>  <Catalog Number> (1,108)
S2757

>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
Others

>  <Form> (1,108)
free base

>  <URL> (1,108)
http://selleckchem.com/products/th-302.html

>  <CAS Number> (1,108)
918633-87-1

>  <ALogP> (1,108)
0.537

>  <HBA_Count> (1,108)
3

>  <HBD_Count> (1,108)
2

>  <Num_RotatableBonds> (1,108)
10

$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,109)
2059

>  <Formula> (1,109)
C14H15Cl2NS

>  <MolWeight> (1,109)
300.2466

>  <Item Name> (1,109)
Ticlopidine hydrochloride

>  <Catalog Number> (1,109)
S1984

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
P2 Receptor

>  <Form> (1,109)
Hydrochloride

>  <URL> (1,109)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

>  <CAS Number> (1,109)
53885-35-1

>  <ALogP> (1,109)
4.275

>  <HBA_Count> (1,109)
0

>  <HBD_Count> (1,109)
0

>  <Num_RotatableBonds> (1,109)
2

$$$$
Disodium Cromoglycate.cdx
csChFnd80/05111810312D

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   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,110)
2060

>  <Formula> (1,110)
C23H14Na2O11

>  <MolWeight> (1,110)
512.3302

>  <Item Name> (1,110)
Disodium Cromoglycate

>  <Catalog Number> (1,110)
S1911

>  <Synonyms> (1,110)
Gynazole

>  <Target> (1,110)
Calcium Channel

>  <Form> (1,110)
Disodium Salt

>  <URL> (1,110)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

>  <CAS Number> (1,110)
15826-37-6

>  <ALogP> (1,110)
-1.178

>  <HBA_Count> (1,110)
6

>  <HBD_Count> (1,110)
1

>  <Num_RotatableBonds> (1,110)
8

$$$$
Tranexamic acid.cdx
csChFnd80/05111810312D

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    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,111)
2061

>  <Formula> (1,111)
C8H15NO2

>  <MolWeight> (1,111)
157.2102

>  <Item Name> (1,111)
Tranexamic acid (Transamin)

>  <Catalog Number> (1,111)
S1875

>  <Synonyms> (1,111)
Cyklokapron

>  <Form> (1,111)
Free Base

>  <URL> (1,111)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

>  <CAS Number> (1,111)
1197-18-8

>  <ALogP> (1,111)
-1.753

>  <HBA_Count> (1,111)
1

>  <HBD_Count> (1,111)
1

>  <Num_RotatableBonds> (1,111)
2

$$$$
Flubendazole.cdx
csChFnd80/05111810312D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 14  4  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
2062

>  <Formula> (1,112)
C16H12FN3O3

>  <MolWeight> (1,112)
313.2831832

>  <Item Name> (1,112)
Flubendazole (Flutelmium)

>  <Catalog Number> (1,112)
S1837

>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
Others

>  <Form> (1,112)
Free Base

>  <URL> (1,112)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

>  <CAS Number> (1,112)
31430-15-6

>  <ALogP> (1,112)
3.26

>  <HBA_Count> (1,112)
4

>  <HBD_Count> (1,112)
2

>  <Num_RotatableBonds> (1,112)
4

$$$$
Streptomycin sulfate.cdx
csChFnd80/05111810312D

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csChFnd80/05111810312D

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Etidronate.cdx
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csChFnd80/05111810312D

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Plerixafor 8HCl.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,117)
2072

>  <Formula> (1,117)
C28H62Cl8N8

>  <MolWeight> (1,117)
794.46948

>  <Item Name> (1,117)
Plerixafor 8HCl (DB06809)

>  <Catalog Number> (1,117)
S3013

>  <Synonyms> (1,117)
AMD3100

>  <Target> (1,117)
CXCR

>  <Form> (1,117)
Octahydrochloride 

>  <URL> (1,117)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

>  <CAS Number> (1,117)
155148-31-5

>  <ALogP> (1,117)
2.536

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0

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6

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4

$$$$
Leucovorin Calcium.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,118)
2073

>  <Formula> (1,118)
C20H31CaN7O12

>  <MolWeight> (1,118)
601.57784

>  <Item Name> (1,118)
Leucovorin Calcium Pentahydrate

>  <Catalog Number> (1,118)
S1236

>  <Synonyms> (1,118)
Calcium, Calcium Folinatc, Citrovorum Factor

>  <Target> (1,118)
Others

>  <Form> (1,118)
Calcium salt & 5hydrate

>  <URL> (1,118)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

>  <CAS Number> (1,118)
6035-45-6

>  <ALogP> (1,118)
-5.597

>  <HBA_Count> (1,118)
4

>  <HBD_Count> (1,118)
5

>  <Num_RotatableBonds> (1,118)
9

$$$$
Ibandronate sodium.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,119)
2074

>  <Formula> (1,119)
C9H25NNaO8P2

>  <MolWeight> (1,119)
360.233992

>  <Item Name> (1,119)
Ibandronate sodium

>  <Catalog Number> (1,119)
S3148

>  <Synonyms> (1,119)
N/A

>  <Target> (1,119)
Others

>  <Form> (1,119)
Sodium

>  <URL> (1,119)
http://www.selleckchem.com/products/ibandronate-sodium.html

>  <CAS Number> (1,119)
138926-19-9

>  <ALogP> (1,119)
0.477

>  <HBA_Count> (1,119)
0

>  <HBD_Count> (1,119)
0

>  <Num_RotatableBonds> (1,119)
9

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,120)
2075

>  <Formula> (1,120)
C6H15ClN4O2

>  <MolWeight> (1,120)
210.6619

>  <Item Name> (1,120)
L-Arginine HCl

>  <Catalog Number> (1,120)
S3174

>  <Synonyms> (1,120)
N/A

>  <Target> (1,120)
NOS

>  <Form> (1,120)
HCl

>  <URL> (1,120)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

>  <CAS Number> (1,120)
1119-34-2

>  <ALogP> (1,120)
-3.449

>  <HBA_Count> (1,120)
1

>  <HBD_Count> (1,120)
3

>  <Num_RotatableBonds> (1,120)
6

$$$$
Thiamine hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,121)
2076

>  <Formula> (1,121)
C12H18Cl2N4OS

>  <MolWeight> (1,121)
337.26852

>  <Item Name> (1,121)
Thiamine HCl (Vitamin B1)

>  <Catalog Number> (1,121)
S3211

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
Vitamin

>  <Form> (1,121)
Hydrochloride

>  <URL> (1,121)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

>  <CAS Number> (1,121)
67-03-8

>  <ALogP> (1,121)
-1.244

>  <HBA_Count> (1,121)
2

>  <HBD_Count> (1,121)
2

>  <Num_RotatableBonds> (1,121)
4

$$$$
Tideglusib.cdx
csChFnd80/05111810312D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,122)
2077

>  <Formula> (1,122)
C19H14N2O2S

>  <MolWeight> (1,122)
334.39166

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Tideglusib

>  <Catalog Number> (1,122)
S2823

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
GSK-3

>  <Form> (1,122)
Free Base

>  <URL> (1,122)
http://www.selleckchem.com/products/tideglusib.html

>  <CAS Number> (1,122)
865854-05-3

>  <ALogP> (1,122)
4.63

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2

>  <HBD_Count> (1,122)
0

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3

$$$$
Sitaxentan sodium.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,123)
2078

>  <Formula> (1,123)
C18H14ClN2NaO6S2

>  <MolWeight> (1,123)
476.88633

>  <Item Name> (1,123)
Sitaxentan sodium (TBC-11251)

>  <Catalog Number> (1,123)
S3034

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
ETA Receptor

>  <Form> (1,123)
Sodium salt

>  <URL> (1,123)
http://www.selleckchem.com/products/sitaxentan-sodium-tbc-11251.html

>  <CAS Number> (1,123)
210421-74-2

>  <ALogP> (1,123)
3.593

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>  <HBD_Count> (1,123)
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6

$$$$
Palonosetron HCl.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,124)
2080

>  <Formula> (1,124)
C19H25ClN2O

>  <MolWeight> (1,124)
332.8676

>  <Item Name> (1,124)
Palonosetron HCl

>  <Catalog Number> (1,124)
S3050

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
5-HT Receptor

>  <Form> (1,124)
HCL

>  <URL> (1,124)
http://www.selleckchem.com/products/palonosetron-hcl.html

>  <CAS Number> (1,124)
135729-62-3

>  <ALogP> (1,124)
3.127

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0

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1

$$$$
(R)-baclofen.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,125)
2081

>  <Formula> (1,125)
C10H12ClNO2

>  <MolWeight> (1,125)
213.66078

>  <Item Name> (1,125)
(R)-baclofen

>  <Catalog Number> (1,125)
S3072

>  <Synonyms> (1,125)
N/A

>  <Target> (1,125)
GABA Receptor

>  <Form> (1,125)
Free Base

>  <URL> (1,125)
http://www.selleckchem.com/products/r-baclofen.html

>  <CAS Number> (1,125)
69308-37-8

>  <ALogP> (1,125)
-1.06

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1

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1

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4

$$$$
untitled.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,126)
2082

>  <Formula> (1,126)
C21H46NO4P

>  <MolWeight> (1,126)
407.568001

>  <Item Name> (1,126)
Miltefosine (Hexadecylphosphocholine)

>  <Catalog Number> (1,126)
S3056

>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
Akt

>  <Form> (1,126)
Free Base

>  <URL> (1,126)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

>  <CAS Number> (1,126)
58066-85-6

>  <ALogP> (1,126)
3.722

>  <HBA_Count> (1,126)
2

>  <HBD_Count> (1,126)
0

>  <Num_RotatableBonds> (1,126)
20

$$$$
Hygromycin B.cdx
csChFnd80/05111810312D

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.4856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.1856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    8.5856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.2856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   10.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0426    4.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2049    5.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
2085

>  <Formula> (1,127)
C20H37N3O13

>  <MolWeight> (1,127)
527.52008

>  <Item Name> (1,127)
Hygromycin B

>  <Catalog Number> (1,127)
S2908

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
Antifection

>  <Form> (1,127)
Free Base

>  <URL> (1,127)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (1,127)
31282-04-9

>  <ALogP> (1,127)
-5.97

>  <HBA_Count> (1,127)
5

>  <HBD_Count> (1,127)
11

>  <Num_RotatableBonds> (1,127)
6

$$$$
Prazosin hydrochloride.cdx
csChFnd80/05111810312D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2497    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6191    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3191    7.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3823    8.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7186    2.2578    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 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 16  1  0  0  0  0
 19 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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,128)
2087

>  <Formula> (1,128)
C19H22ClN5O4

>  <MolWeight> (1,128)
419.86208

>  <Item Name> (1,128)
Prazosin HCl

>  <Catalog Number> (1,128)
S1424

>  <Synonyms> (1,128)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (1,128)
Others

>  <Form> (1,128)
Hydrochloride

>  <URL> (1,128)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

>  <CAS Number> (1,128)
19237-84-4

>  <ALogP> (1,128)
2.489

>  <HBA_Count> (1,128)
6

>  <HBD_Count> (1,128)
1

>  <Num_RotatableBonds> (1,128)
4

$$$$
Calcifediol.cdx
csChFnd80/05111810312D

 31 33  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  2  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   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
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  2  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
    2.4207    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    8.8278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6081   10.1546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0081   10.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3705   11.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705   11.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328   12.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4851   12.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952   14.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7805   13.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   11.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5770    8.8278    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
  2  7  1  6  0  0  0
  5  8  2  0  0  0  0
  6  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  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 13  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
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 28  1  6  0  0  0
 19 18  1  0  0  0  0
 12 29  1  6  0  0  0
 13 30  1  1  0  0  0
 19 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,129)
2088

>  <Formula> (1,129)
C27H44O2

>  <MolWeight> (1,129)
400.63706

>  <Item Name> (1,129)
Calcifediol

>  <Catalog Number> (1,129)
S1469

>  <Synonyms> (1,129)
Calcidiol, Didrogyl, Hidroferol

>  <Target> (1,129)
Vitamin

>  <Form> (1,129)
Free Base

>  <URL> (1,129)
http://www.selleckchem.com/products/Calcifediol.html

>  <CAS Number> (1,129)
19356-17-3

>  <ALogP> (1,129)
6.404

>  <HBA_Count> (1,129)
0

>  <HBD_Count> (1,129)
1

>  <Num_RotatableBonds> (1,129)
6

$$$$
DEPEN (penicillamine).cdx
csChFnd80/05111810312D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   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  0  0  0  0  0  0  0  0  0  0
    4.8540    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
    0.5142    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    0.0000    0.0000 N   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
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  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (1,130)
2089

>  <Formula> (1,130)
C5H11NO2S

>  <MolWeight> (1,130)
149.21134

>  <Item Name> (1,130)
Penicillamine (Cuprimine)

>  <Catalog Number> (1,130)
S1853

>  <Synonyms> (1,130)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (1,130)
Others

>  <Form> (1,130)
Free Base

>  <URL> (1,130)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

>  <CAS Number> (1,130)
52-67-5

>  <ALogP> (1,130)
-2.496

>  <HBA_Count> (1,130)
1

>  <HBD_Count> (1,130)
1

>  <Num_RotatableBonds> (1,130)
2

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/05111810312D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.3062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1438    3.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4414    4.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    4.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    4.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8263    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7122    6.3849    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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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 21  1  1  0  0  0
 21 22  1  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (1,131)
2090

>  <Formula> (1,131)
C21H31N3O5

>  <MolWeight> (1,131)
405.48794

>  <Item Name> (1,131)
Lisinopril (Zestril)

>  <Catalog Number> (1,131)
S2076

>  <Synonyms> (1,131)
Prinivil

>  <Target> (1,131)
RAAS

>  <Form> (1,131)
Free Base

>  <URL> (1,131)
http://www.selleckchem.com/products/lisinopril-zestril.html

>  <CAS Number> (1,131)
83915-83-7

>  <ALogP> (1,131)
-3.673

>  <HBA_Count> (1,131)
3

>  <HBD_Count> (1,131)
2

>  <Num_RotatableBonds> (1,131)
12

$$$$
Fosinopril sodium.cdx
csChFnd80/05111810312D

 40 41  0  0  0  0  0  0  0  0999 V2000
    6.9951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   14.6894    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.7951   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   16.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951   13.2943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   16.7822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8116   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6034   18.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   14.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   16.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   18.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2280   18.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   18.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   18.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   15.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7180   12.3444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0495   12.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0495   14.1770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.9223   10.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
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 40 35  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,132)
2091

>  <Formula> (1,132)
C30H45NNaO7P

>  <MolWeight> (1,132)
585.644331

>  <Item Name> (1,132)
Fosinopril sodium (Monopril)

>  <Catalog Number> (1,132)
S2095

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
RAAS

>  <Form> (1,132)
Sodium Salt 

>  <URL> (1,132)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (1,132)
88889-14-9

>  <ALogP> (1,132)
4.129

>  <HBA_Count> (1,132)
5

>  <HBD_Count> (1,132)
0

>  <Num_RotatableBonds> (1,132)
15

$$$$
Tobramycin.cdx
csChFnd80/05111810312D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1202    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   14.5408    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
 14 15  1  0  0  0  0
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  6 21  1  1  0  0  0
  2 22  1  1  0  0  0
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 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
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M  END
>  <Mol_ID> (1,133)
2092

>  <Formula> (1,133)
C18H37N5O9

>  <MolWeight> (1,133)
467.51448

>  <Item Name> (1,133)
Tobramycin

>  <Catalog Number> (1,133)
S2514

>  <Synonyms> (1,133)
N/A

>  <Target> (1,133)
Antifection

>  <Form> (1,133)
Free Base

>  <URL> (1,133)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (1,133)
32986-56-4

>  <ALogP> (1,133)
-6.86

>  <HBA_Count> (1,133)
4

>  <HBD_Count> (1,133)
10

>  <Num_RotatableBonds> (1,133)
6

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/05111810312D

107115  0  0  0  0  0  0  0  0999 V2000
    1.2082   18.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207   15.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   18.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1207   19.9861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    9.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8790   14.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790   16.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039   16.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5163   18.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039   18.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0914   18.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7245   18.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8832   18.8757    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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C66H76Cl3N9O24

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Vancomycin HCl (Vancocin)

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S2575

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N/A

>  <Target> (1,134)
Antifection

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HCl

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$$$$
Clevudine.cdx
csChFnd80/05111810312D

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Clevudine (Levovir)

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S3001

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N/A

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Free Base

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163252-36-6

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$$$$
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csChFnd80/05111810312D

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Gemcitabine HCl (Gemzar)

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S1149

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Gemzar

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DNA/RNA Synthesis

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122111-03-9

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$$$$
Carboplatin.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,137)
2098

>  <Formula> (1,137)
C6H12N2O4Pt

>  <MolWeight> (1,137)
371.24848

>  <Item Name> (1,137)
Carboplatin

>  <Catalog Number> (1,137)
S1215

>  <Synonyms> (1,137)
Paraplatin

>  <Target> (1,137)
DNA/RNA Synthesis

>  <Form> (1,137)
Free Base

>  <URL> (1,137)
http://www.selleckchem.com/products/Carboplatin.html

>  <CAS Number> (1,137)
41575-94-4

>  <ALogP> (1,137)
-3

>  <HBA_Count> (1,137)
0

>  <HBD_Count> (1,137)
0

>  <Num_RotatableBonds> (1,137)
2

$$$$
D-glutamine.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,138)
2100

>  <Formula> (1,138)
C5H10N2O3

>  <MolWeight> (1,138)
146.1445

>  <Item Name> (1,138)
D-glutamine

>  <Catalog Number> (1,138)
S1893

>  <Synonyms> (1,138)
N/A

>  <Target> (1,138)
GluR

>  <Form> (1,138)
Free Base

>  <URL> (1,138)
http://www.selleckchem.com/products/D-glutamine.html

>  <CAS Number> (1,138)
5959-95-5

>  <ALogP> (1,138)
-4.087

>  <HBA_Count> (1,138)
2

>  <HBD_Count> (1,138)
2

>  <Num_RotatableBonds> (1,138)
4

$$$$
Danofloxacin mesylate.cdx
csChFnd80/05111810312D

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    8.2577    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 24  1  0  0  0  0
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 29 30  1  0  0  0  0
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 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,139)
2101

>  <Formula> (1,139)
C20H24FN3O6S

>  <MolWeight> (1,139)
453.4844632

>  <Item Name> (1,139)
Danofloxacin Mesylate

>  <Catalog Number> (1,139)
S3058

>  <Synonyms> (1,139)
N/A

>  <Target> (1,139)
Antifection

>  <Form> (1,139)
Mesylate

>  <URL> (1,139)
http://www.selleckchem.com/products/danofloxacin-mesylate.html

>  <CAS Number> (1,139)
119478-55-6

>  <ALogP> (1,139)
-1.539

>  <HBA_Count> (1,139)
2

>  <HBD_Count> (1,139)
0

>  <Num_RotatableBonds> (1,139)
3

$$$$
Pamidronate Disodium.cdx
csChFnd80/05111810312D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
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    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
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  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
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  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,140)
2102

>  <Formula> (1,140)
C3H9NNa2O7P2

>  <MolWeight> (1,140)
279.033122

>  <Item Name> (1,140)
Pamidronate Disodium

>  <Catalog Number> (1,140)
S1311

>  <Synonyms> (1,140)
Aredia

>  <Target> (1,140)
Others

>  <Form> (1,140)
Disodium salt

>  <URL> (1,140)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

>  <CAS Number> (1,140)
57248-88-1

>  <ALogP> (1,140)
-5.016

>  <HBA_Count> (1,140)
0

>  <HBD_Count> (1,140)
1

>  <Num_RotatableBonds> (1,140)
4

$$$$
Gabapentin hcl.cdx
csChFnd80/05111810312D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 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
    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
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9896    4.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    4.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,141)
2103

>  <Formula> (1,141)
C9H18ClNO2

>  <MolWeight> (1,141)
207.69772

>  <Item Name> (1,141)
Gabapentin Hydrochloride

>  <Catalog Number> (1,141)
S1338

>  <Synonyms> (1,141)
Gabarone, Neurontin

>  <Target> (1,141)
GABA Receptor

>  <Form> (1,141)
Hydrochloride

>  <URL> (1,141)
http://www.selleckchem.com/products/Gabapentin.html

>  <CAS Number> (1,141)
60142-95-2

>  <ALogP> (1,141)
-1.104

>  <HBA_Count> (1,141)
1

>  <HBD_Count> (1,141)
1

>  <Num_RotatableBonds> (1,141)
3

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,142)
2104

>  <Formula> (1,142)
C17H22BrNO3

>  <MolWeight> (1,142)
368.26548

>  <Item Name> (1,142)
Galanthamine hydrobromide

>  <Catalog Number> (1,142)
S1339

>  <Synonyms> (1,142)
Reminyl

>  <Target> (1,142)
AChR
mAChRs

>  <Form> (1,142)
Hydrobromide

>  <URL> (1,142)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (1,142)
1953-04-4

>  <ALogP> (1,142)
1.933

>  <HBA_Count> (1,142)
2

>  <HBD_Count> (1,142)
1

>  <Num_RotatableBonds> (1,142)
1

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/05111810312D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.9899    4.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    5.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5164    4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    5.2444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    6.5514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,143)
2105

>  <Formula> (1,143)
C18H25ClN4O

>  <MolWeight> (1,143)
348.8703

>  <Item Name> (1,143)
Granisetron HCl

>  <Catalog Number> (1,143)
S1345

>  <Synonyms> (1,143)
Kytril

>  <Target> (1,143)
5-HT Receptor

>  <Form> (1,143)
Hydrochloride

>  <URL> (1,143)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

>  <CAS Number> (1,143)
107007-99-8

>  <ALogP> (1,143)
2.783

>  <HBA_Count> (1,143)
2

>  <HBD_Count> (1,143)
1

>  <Num_RotatableBonds> (1,143)
2

$$$$
Dorzolamide HCL.cdx
csChFnd80/05111810312D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5570    2.4534    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
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  6  1  1  0  0  0  0
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  3 19  2  0  0  0  0
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 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,144)
2106

>  <Formula> (1,144)
C10H17ClN2O4S3

>  <MolWeight> (1,144)
360.90098

>  <Item Name> (1,144)
Dorzolamide HCL

>  <Catalog Number> (1,144)
S1375

>  <Synonyms> (1,144)
Trusopt, Cosopt

>  <Target> (1,144)
Carbonic Anhydrase

>  <Form> (1,144)
Hydrochloride

>  <URL> (1,144)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (1,144)
130693-82-2

>  <ALogP> (1,144)
0.527

>  <HBA_Count> (1,144)
4

>  <HBD_Count> (1,144)
2

>  <Num_RotatableBonds> (1,144)
3

$$$$
Mizoribine.cdx
csChFnd80/05111810312D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
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 11 12  2  0  0  0  0
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 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,145)
2107

>  <Formula> (1,145)
C9H13N3O6

>  <MolWeight> (1,145)
259.21602

>  <Item Name> (1,145)
Mizoribine (Bredinin)

>  <Catalog Number> (1,145)
S1384

>  <Synonyms> (1,145)
HE 69

>  <Target> (1,145)
DNA/RNA Synthesis

>  <Form> (1,145)
Free Base

>  <URL> (1,145)
http://www.selleckchem.com/products/Mizoribine.html

>  <CAS Number> (1,145)
50924-49-7

>  <ALogP> (1,145)
-2.409

>  <HBA_Count> (1,145)
3

>  <HBD_Count> (1,145)
5

>  <Num_RotatableBonds> (1,145)
3

$$$$
Varenicline tartrate.cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.9597    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7515    3.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597    1.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    2.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5886    3.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7968    2.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3804    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    4.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    1.5303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,146)
2108

>  <Formula> (1,146)
C17H19N3O6

>  <MolWeight> (1,146)
361.34926

>  <Item Name> (1,146)
Varenicline tartrate

>  <Catalog Number> (1,146)
S1440

>  <Synonyms> (1,146)
Chantix, Champix

>  <Target> (1,146)
AChR

>  <Form> (1,146)
Tartrate

>  <URL> (1,146)
http://www.selleckchem.com/products/Varenicline-tartrate.html

>  <CAS Number> (1,146)
375815-87-5

>  <ALogP> (1,146)
-3.33

>  <HBA_Count> (1,146)
4

>  <HBD_Count> (1,146)
3

>  <Num_RotatableBonds> (1,146)
3

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/05111810312D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.0512    2.3719    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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  6  8  2  0  0  0  0
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 14 16  1  0  0  0  0
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 23 17  1  0  0  0  0
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 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,147)
2109

>  <Formula> (1,147)
C23H43N3O5

>  <MolWeight> (1,147)
441.60462

>  <Item Name> (1,147)
Perindopril Erbumine (Aceon)

>  <Catalog Number> (1,147)
S1506

>  <Synonyms> (1,147)
Perindopril, Coversyl

>  <Target> (1,147)
RAAS

>  <Form> (1,147)
t-Butylamine

>  <URL> (1,147)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

>  <CAS Number> (1,147)
107133-36-8

>  <ALogP> (1,147)
0.016

>  <HBA_Count> (1,147)
4

>  <HBD_Count> (1,147)
2

>  <Num_RotatableBonds> (1,147)
9

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/05111810312D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,148)
2110

>  <Formula> (1,148)
C19H32N2O4

>  <MolWeight> (1,148)
352.46838

>  <Item Name> (1,148)
Ibuprofen Lysine (NeoProfen)

>  <Catalog Number> (1,148)
S1518

>  <Synonyms> (1,148)
NeoProfen

>  <Target> (1,148)
COX

>  <Form> (1,148)
Lysine

>  <URL> (1,148)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

>  <CAS Number> (1,148)
57469-77-9

>  <ALogP> (1,148)
-2.112

>  <HBA_Count> (1,148)
2

>  <HBD_Count> (1,148)
2

>  <Num_RotatableBonds> (1,148)
9

$$$$

csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,149)
2112

>  <Formula> (1,149)
C28H38N12O6S

>  <MolWeight> (1,149)
670.74312

>  <Item Name> (1,149)
Abacavir sulfate

>  <Catalog Number> (1,149)
S3165

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
Reverse Transcriptase

>  <Form> (1,149)
Sulfate

>  <URL> (1,149)
http://www.selleckchem.com/products/abacavir-sulfate.html

>  <CAS Number> (1,149)
188062-50-2

>  <ALogP> (1,149)
0.932

>  <HBA_Count> (1,149)
6

>  <HBD_Count> (1,149)
6

>  <Num_RotatableBonds> (1,149)
8

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,150)
2113

>  <Formula> (1,150)
C19H20N3NaO6S

>  <MolWeight> (1,150)
441.43337

>  <Item Name> (1,150)
Oxacillin sodium monohydrate

>  <Catalog Number> (1,150)
S2563

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
Antifection

>  <Form> (1,150)
Sodium Salt & hydrate

>  <URL> (1,150)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

>  <CAS Number> (1,150)
7240-38-2

>  <ALogP> (1,150)
-0.046

>  <HBA_Count> (1,150)
4

>  <HBD_Count> (1,150)
1

>  <Num_RotatableBonds> (1,150)
4

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,151)
2114

>  <Formula> (1,151)
C9H13N3O5

>  <MolWeight> (1,151)
243.21662

>  <Item Name> (1,151)
Cytarabine

>  <Catalog Number> (1,151)
S1648

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
Others

>  <Form> (1,151)
Free Base

>  <URL> (1,151)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

>  <CAS Number> (1,151)
147-94-4

>  <ALogP> (1,151)
-2.396

>  <HBA_Count> (1,151)
3

>  <HBD_Count> (1,151)
4

>  <Num_RotatableBonds> (1,151)
2

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
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csChFnd80/05111810312D

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SEROMYCIN (cycloserine).cdx
csChFnd80/05111810312D

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Seromycin

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Antifection

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Sodium butyrate.cdx
csChFnd80/05111810312D

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C4H7NaO2

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HDAC

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Taurine.cdx
csChFnd80/05111810312D

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C2H7NO3S

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Taurine

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2-Aminoethanesulfonic acid

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107-35-7

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Fudosteine.cdx
csChFnd80/05111810312D

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13189-98-5

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Neratinib.cdx
csChFnd80/05111810312D

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>  <Formula> (1,158)
C30H29ClN6O3

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HER2, EGFR

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698387-09-6

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$$$$
dihydroartemisinin.cdx
csChFnd80/05111810312D

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    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 14  5  1  0  0  0  0
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  5 16  1  1  0  0  0
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  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> (1,159)
2128

>  <Formula> (1,159)
C15H24O5

>  <MolWeight> (1,159)
284.34806

>  <Item Name> (1,159)
Dihydroartemisinin (DHA)

>  <Catalog Number> (1,159)
S2290

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
Others

>  <Form> (1,159)
Free Base

>  <URL> (1,159)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

>  <CAS Number> (1,159)
71939-50-9

>  <ALogP> (1,159)
1.621

>  <HBA_Count> (1,159)
4

>  <HBD_Count> (1,159)
0

>  <Num_RotatableBonds> (1,159)
0

$$$$
Donepezil HCl.cdx
csChFnd80/05111810312D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2621    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2989    3.0259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9442    5.5606    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,160)
2134

>  <Formula> (1,160)
C24H30ClNO3

>  <MolWeight> (1,160)
415.9529

>  <Item Name> (1,160)
Donepezil HCl (Aricept)

>  <Catalog Number> (1,160)
S2462

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
AChR

>  <Form> (1,160)
Hydrochloride

>  <URL> (1,160)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

>  <CAS Number> (1,160)
120011-70-3

>  <ALogP> (1,160)
4.951

>  <HBA_Count> (1,160)
3

>  <HBD_Count> (1,160)
0

>  <Num_RotatableBonds> (1,160)
6

$$$$
Neostigmine bromide.cdx
csChFnd80/05111810312D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5049    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
    6.0664    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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  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
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    0.6951    0.0000 Br  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  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,161)
2135

>  <Formula> (1,161)
C12H19BrN2O2

>  <MolWeight> (1,161)
303.19546

>  <Item Name> (1,161)
Neostigmine bromide (Prostigmin)

>  <Catalog Number> (1,161)
S2490

>  <Synonyms> (1,161)
Prostigmin, Vagostigmin

>  <Target> (1,161)
AChR

>  <Form> (1,161)
Bromide

>  <URL> (1,161)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

>  <CAS Number> (1,161)
114-80-7

>  <ALogP> (1,161)
-1.907

>  <HBA_Count> (1,161)
2

>  <HBD_Count> (1,161)
0

>  <Num_RotatableBonds> (1,161)
3

$$$$
Salbutamol sulfate.cdx
csChFnd80/05111810312D

 22 21  0  0  0  0  0  0  0  0999 V2000
    6.0664    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.1683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    7.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    3.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,162)
2136

>  <Formula> (1,162)
C13H23NO7S

>  <MolWeight> (1,162)
337.38922

>  <Item Name> (1,162)
Salbutamol sulfate (Albuterol)

>  <Catalog Number> (1,162)
S2507

>  <Synonyms> (1,162)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (1,162)
Adrenergic Receptor

>  <Form> (1,162)
Sulfate

>  <URL> (1,162)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

>  <CAS Number> (1,162)
51022-70-9

>  <ALogP> (1,162)
0.334

>  <HBA_Count> (1,162)
0

>  <HBD_Count> (1,162)
4

>  <Num_RotatableBonds> (1,162)
5

$$$$
Sulfadoxine.cdx
csChFnd80/05111810312D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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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  8  1  0  0  0  0
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  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,163)
2137

>  <Formula> (1,163)
C12H14N4O4S

>  <MolWeight> (1,163)
310.32896

>  <Item Name> (1,163)
Sulfadoxine (Sulphadoxine)

>  <Catalog Number> (1,163)
S2511

>  <Synonyms> (1,163)
Sulphadoxine

>  <Target> (1,163)
Antifection

>  <Form> (1,163)
Free Base

>  <URL> (1,163)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

>  <CAS Number> (1,163)
2447-57-6

>  <ALogP> (1,163)
0.837

>  <HBA_Count> (1,163)
6

>  <HBD_Count> (1,163)
2

>  <Num_RotatableBonds> (1,163)
5

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/05111810312D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   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  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  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
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M  END
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>  <Formula> (1,164)
C5H10N2O3

>  <MolWeight> (1,164)
146.1445

>  <Item Name> (1,164)
L-Glutamine

>  <Catalog Number> (1,164)
S1749

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
Others

>  <Form> (1,164)
Free Base

>  <URL> (1,164)
http://www.selleckchem.com/products/Glutamine.html

>  <CAS Number> (1,164)
56-85-9

>  <ALogP> (1,164)
-4.087

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>  <HBD_Count> (1,164)
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$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,165)
2139

>  <Formula> (1,165)
C17H20ClF2N3O3

>  <MolWeight> (1,165)
387.8088064

>  <Item Name> (1,165)
Lomefloxacin hydrochloride (Maxaquin)

>  <Catalog Number> (1,165)
S2539

>  <Synonyms> (1,165)
Maxaquin, Okacyn, Uniquin

>  <Target> (1,165)
Antifection

>  <Form> (1,165)
Hydrochloride

>  <URL> (1,165)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

>  <CAS Number> (1,165)
98079-52-8

>  <ALogP> (1,165)
-0.446

>  <HBA_Count> (1,165)
2

>  <HBD_Count> (1,165)
1

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3

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,166)
2140

>  <Formula> (1,166)
C8H9ClN4

>  <MolWeight> (1,166)
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>  <Item Name> (1,166)
Hydralazine hydrochloride

>  <Catalog Number> (1,166)
S2562

>  <Synonyms> (1,166)
Apresoline

>  <Target> (1,166)
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>  <Form> (1,166)
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>  <URL> (1,166)
http://www.selleckchem.com/products/Hydralazine-hydrochloride.html

>  <CAS Number> (1,166)
304-20-1

>  <ALogP> (1,166)
0.798

>  <HBA_Count> (1,166)
2

>  <HBD_Count> (1,166)
2

>  <Num_RotatableBonds> (1,166)
0

$$$$
Neomycin sulfate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,167)
2144

>  <Formula> (1,167)
C23H48N6O17S

>  <MolWeight> (1,167)
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>  <Item Name> (1,167)
Neomycin sulfate

>  <Catalog Number> (1,167)
S2568

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
Antifection

>  <Form> (1,167)
Sulfate

>  <URL> (1,167)
http://www.selleckchem.com/products/Neomycin-sulfate.html

>  <CAS Number> (1,167)
1405-10-3

>  <ALogP> (1,167)
-9.566

>  <HBA_Count> (1,167)
6

>  <HBD_Count> (1,167)
13

>  <Num_RotatableBonds> (1,167)
9

$$$$
Calcium levofolinate.cdx
csChFnd80/05111810312D

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 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
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 12 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  1  0  0  0  0
 26 12  1  0  0  0  0
 23 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 24  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 33  2  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,168)
2146

>  <Formula> (1,168)
C20H21CaN7O7

>  <MolWeight> (1,168)
511.50144

>  <Item Name> (1,168)
Calcium levofolinate (Calcium Folinate)

>  <Catalog Number> (1,168)
S2588

>  <Synonyms> (1,168)
N/A

>  <Form> (1,168)
Calcium salt

>  <URL> (1,168)
http://www.selleckchem.com/products/calcium-levofolinate-calcium-folinate.html

>  <CAS Number> (1,168)
80433-71-2

>  <ALogP> (1,168)
-4.561

>  <HBA_Count> (1,168)
4

>  <HBD_Count> (1,168)
5

>  <Num_RotatableBonds> (1,168)
9

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/05111810312D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,169)
2149

>  <Formula> (1,169)
C12H20ClN3O

>  <MolWeight> (1,169)
257.7597

>  <Item Name> (1,169)
Procarbazine hydrochloride (Matulane)

>  <Catalog Number> (1,169)
S1995

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
DNA/RNA

>  <Form> (1,169)
Hydrochloride

>  <URL> (1,169)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

>  <CAS Number> (1,169)
366-70-1

>  <ALogP> (1,169)
1.12

>  <HBA_Count> (1,169)
1

>  <HBD_Count> (1,169)
3

>  <Num_RotatableBonds> (1,169)
5

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,170)
2150

>  <Formula> (1,170)
C11H11N3O2S

>  <MolWeight> (1,170)
249.28894

>  <Item Name> (1,170)
Sulfapyridine (Dagenan)

>  <Catalog Number> (1,170)
S1617

>  <Synonyms> (1,170)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (1,170)
Antifection

>  <Form> (1,170)
Free Base

>  <URL> (1,170)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

>  <CAS Number> (1,170)
144-83-2

>  <ALogP> (1,170)
0.959

>  <HBA_Count> (1,170)
3

>  <HBD_Count> (1,170)
2

>  <Num_RotatableBonds> (1,170)
3

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/05111810312D

 35 37  0  0  0  0  0  0  0  0999 V2000
    5.4051    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.7313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.4288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.1313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    8.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  7  2  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  6  1  0  0  0  0
  9 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 10  1  0  0  0  0
 13 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
  4 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 18 27  1  0  0  0  0
 11 28  1  6  0  0  0
 10 29  1  6  0  0  0
 15 30  1  6  0  0  0
 13 31  1  6  0  0  0
 14 32  1  6  0  0  0
 19 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,171)
2153

>  <Formula> (1,171)
C22H25ClN2O8

>  <MolWeight> (1,171)
480.8955

>  <Item Name> (1,171)
Doxycycline HCl

>  <Catalog Number> (1,171)
S4005

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Others

>  <Form> (1,171)
hydrochloride

>  <URL> (1,171)
http://www.selleckchem.com/products/doxycycline-hcl.html

>  <CAS Number> (1,171)
10592-13-9

>  <ALogP> (1,171)
-0.369

>  <HBA_Count> (1,171)
3

>  <HBD_Count> (1,171)
5

>  <Num_RotatableBonds> (1,171)
2

$$$$
Pemirolast potassium.cdx
csChFnd80/05111810312D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8493    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    3.7345    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.2107    5.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    3.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6295    5.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    4.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    5.8696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    2.2957    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,172)
2154

>  <Formula> (1,172)
C10H7KN6O

>  <MolWeight> (1,172)
266.30048

>  <Item Name> (1,172)
Pemirolast (BMY 26517) potassium

>  <Catalog Number> (1,172)
S4008

>  <Synonyms> (1,172)
TWT-8152

>  <Target> (1,172)
Histamine Receptor

>  <Form> (1,172)
Potassium

>  <URL> (1,172)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

>  <CAS Number> (1,172)
100299-08-9

>  <ALogP> (1,172)
-1.246

>  <HBA_Count> (1,172)
5

>  <HBD_Count> (1,172)
0

>  <Num_RotatableBonds> (1,172)
1

$$$$
netilmicin sulfate.cdx
csChFnd80/05111810312D

 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
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   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
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M  END
>  <Mol_ID> (1,173)
2157

>  <Formula> (1,173)
C42H92N10O34S5

>  <MolWeight> (1,173)
1441.55148

>  <Item Name> (1,173)
Netilmicin Sulfate

>  <Catalog Number> (1,173)
S4052

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
Antifection

>  <Form> (1,173)
Sulfate

>  <URL> (1,173)
http://www.selleckchem.com/products/netilmicin-sulfate.html

>  <CAS Number> (1,173)
7664-93-9

>  <ALogP> (1,173)
-10.844

>  <HBA_Count> (1,173)
8

>  <HBD_Count> (1,173)
14

>  <Num_RotatableBonds> (1,173)
16

$$$$
Hexamethonium bromide.cdx
csChFnd80/05111810312D

 16 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,174)
2158

>  <Formula> (1,174)
C12H30Br2N2

>  <MolWeight> (1,174)
362.188

>  <Item Name> (1,174)
Hexamethonium Bromide

>  <Catalog Number> (1,174)
S4069

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
AChR

>  <Form> (1,174)
Bromide

>  <URL> (1,174)
http://www.selleckchem.com/products/hexamethonium-bromide.html

>  <CAS Number> (1,174)
55-97-0

>  <ALogP> (1,174)
-5.532

>  <HBA_Count> (1,174)
0

>  <HBD_Count> (1,174)
0

>  <Num_RotatableBonds> (1,174)
7

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,175)
2161

>  <Formula> (1,175)
C14H34Cl2N2O6

>  <MolWeight> (1,175)
397.33556

>  <Item Name> (1,175)
Succinylcholine Chloride Dihydrate

>  <Catalog Number> (1,175)
S4121

>  <Synonyms> (1,175)
Suxamethonium Chloride Dihydrate

>  <Target> (1,175)
AChR

>  <Form> (1,175)
Chloride dihydrate

>  <URL> (1,175)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.ht

>  <CAS Number> (1,175)
6101-15-1

>  <ALogP> (1,175)
-8.102

>  <HBA_Count> (1,175)
4

>  <HBD_Count> (1,175)
0

>  <Num_RotatableBonds> (1,175)
11

$$$$
Terbutaline sulfate.cdx
csChFnd80/05111810312D

 37 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,176)
2162

>  <Formula> (1,176)
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548.6468

>  <Item Name> (1,176)
Terbutaline Sulfate

>  <Catalog Number> (1,176)
S4127

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
Adrenergic Receptor

>  <Form> (1,176)
Sulfate

>  <URL> (1,176)
https://www.selleckchem.com/products/terbutaline-sulfate.html

>  <CAS Number> (1,176)
23031-32-5

>  <ALogP> (1,176)
2.001

>  <HBA_Count> (1,176)
0

>  <HBD_Count> (1,176)
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8

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,177)
2163

>  <Formula> (1,177)
C20H28N4O4

>  <MolWeight> (1,177)
388.46072

>  <Item Name> (1,177)
Ilomastat (GM6001, Galardin)

>  <Catalog Number> (1,177)
S7157

>  <Synonyms> (1,177)
Galardin, Ilomastat

>  <Target> (1,177)
MMP

>  <Form> (1,177)
Free Base

>  <URL> (1,177)
https://www.selleckchem.com/products/gm6001.html

>  <CAS Number> (1,177)
142880-36-2

>  <ALogP> (1,177)
1.624

>  <HBA_Count> (1,177)
3

>  <HBD_Count> (1,177)
4

>  <Num_RotatableBonds> (1,177)
9

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/05111810312D

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A   39
3.5H2O
M  END
>  <Mol_ID> (1,178)
2164

>  <Formula> (1,178)
C18H16N8Na2O7RS3

>  <MolWeight> (1,178)
598.54358

>  <Item Name> (1,178)
Ceftriaxone Sodium Trihydrate

>  <Catalog Number> (1,178)
S4158

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
Antifection

>  <Form> (1,178)
Free Base

>  <URL> (1,178)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

>  <CAS Number> (1,178)
104376-79-6

>  <ALogP> (1,178)
-1.716

>  <HBA_Count> (1,178)
8

>  <HBD_Count> (1,178)
2

>  <Num_RotatableBonds> (1,178)
8

$$$$
Chloroquine phosphate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,179)
2165

>  <Formula> (1,179)
C18H32ClN3O8P2

>  <MolWeight> (1,179)
515.862502

>  <Item Name> (1,179)
Chloroquine Phosphate

>  <Catalog Number> (1,179)
S4157

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
Others

>  <Form> (1,179)
Diphosphate

>  <URL> (1,179)
http://www.selleckchem.com/products/chloroquine-phosphate.html

>  <CAS Number> (1,179)
50-63-5

>  <ALogP> (1,179)
3.408

>  <HBA_Count> (1,179)
1

>  <HBD_Count> (1,179)
1

>  <Num_RotatableBonds> (1,179)
8

$$$$
Eprazinone 2HCl.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,180)
2166

>  <Formula> (1,180)
C24H34Cl2N2O2

>  <MolWeight> (1,180)
453.44496

>  <Item Name> (1,180)
Eprazinone 2HCl

>  <Catalog Number> (1,180)
S4137

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
Free Base

>  <Form> (1,180)
Dihydrochloride

>  <URL> (1,180)
http://www.selleckchem.com/products/eprazinone-2hcl.html

>  <CAS Number> (1,180)
10402-53-6

>  <ALogP> (1,180)
4.838

>  <HBA_Count> (1,180)
2

>  <HBD_Count> (1,180)
0

>  <Num_RotatableBonds> (1,180)
9

$$$$
Sodium gluconate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,181)
2167

>  <Formula> (1,181)
C6H11NaO7

>  <MolWeight> (1,181)
218.13711

>  <Item Name> (1,181)
Sodium Gluconate

>  <Catalog Number> (1,181)
S4174

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
Others

>  <Form> (1,181)
Sodium salt

>  <URL> (1,181)
http://www.selleckchem.com/products/sodium-gluconate.html

>  <CAS Number> (1,181)
527-07-1

>  <ALogP> (1,181)
-4.287

>  <HBA_Count> (1,181)
0

>  <HBD_Count> (1,181)
5

>  <Num_RotatableBonds> (1,181)
5

$$$$
Capreomycin Sulfate.cdx
csChFnd80/05111810312D

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A   51
xH2SO4
M  END
>  <Mol_ID> (1,182)
2168

>  <Formula> (1,182)
C25H44N14O7R

>  <MolWeight> (1,182)
652.70646

>  <Item Name> (1,182)
Capreomycin Sulfate

>  <Catalog Number> (1,182)
S4234

>  <Synonyms> (1,182)
N/A

>  <Target> (1,182)
Antifection

>  <Form> (1,182)
Sulfate

>  <URL> (1,182)
http://www.selleckchem.com/products/capreomycin-sulfate.html

>  <CAS Number> (1,182)
1405-37-4

>  <ALogP> (1,182)
-7.669

>  <HBA_Count> (1,182)
8

>  <HBD_Count> (1,182)
13

>  <Num_RotatableBonds> (1,182)
9

$$$$
Nefopam HCl.cdx
csChFnd80/05111810312D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,183)
2169

>  <Formula> (1,183)
C17H20ClNO

>  <MolWeight> (1,183)
289.7998

>  <Item Name> (1,183)
Nefopam HCl

>  <Catalog Number> (1,183)
S4180

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Others

>  <Form> (1,183)
Hydrochloride

>  <URL> (1,183)
http://www.selleckchem.com/products/nefopam-hcl.html

>  <CAS Number> (1,183)
23327-57-3

>  <ALogP> (1,183)
3.52

>  <HBA_Count> (1,183)
1

>  <HBD_Count> (1,183)
0

>  <Num_RotatableBonds> (1,183)
1

$$$$
Paromomycin Sulfate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,184)
2170

>  <Formula> (1,184)
C23H47N5O18S

>  <MolWeight> (1,184)
713.70698

>  <Item Name> (1,184)
Paromomycin Sulfate

>  <Catalog Number> (1,184)
S4183

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
Antifection

>  <Form> (1,184)
Sulfate

>  <URL> (1,184)
http://www.selleckchem.com/products/paromomycin-sulfate.html

>  <CAS Number> (1,184)
1263-89-4

>  <ALogP> (1,184)
-9.277

>  <HBA_Count> (1,184)
6

>  <HBD_Count> (1,184)
13

>  <Num_RotatableBonds> (1,184)
9

$$$$

csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,185)
2171

>  <Formula> (1,185)
C26H24N6O4S

>  <MolWeight> (1,185)
516.57156

>  <Item Name> (1,185)
Proflavine Hemisulfate

>  <Catalog Number> (1,185)
S4236

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
Antifection

>  <Form> (1,185)
Sulfate

>  <URL> (1,185)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

>  <CAS Number> (1,185)
1811-28-5

>  <ALogP> (1,185)
3.113

>  <HBA_Count> (1,185)
2

>  <HBD_Count> (1,185)
4

>  <Num_RotatableBonds> (1,185)
0

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,186)
2172

>  <Formula> (1,186)
C12H10BiK5O14+2

>  <MolWeight> (1,186)
782.67128

>  <Item Name> (1,186)
Bismuth Subcitrate Potassium

>  <Catalog Number> (1,186)
S4093

>  <Synonyms> (1,186)
N/A

>  <Target> (1,186)
Antifection

>  <Form> (1,186)
Potassium salt

>  <URL> (1,186)
http://www.selleckchem.com/products/bismuth-subcitrate-potassium.html

>  <CAS Number> (1,186)
880149-29-1

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10

$$$$
tetramisole hydrochloride.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,187)
2175

>  <Formula> (1,187)
C11H13ClN2S

>  <MolWeight> (1,187)
240.75232

>  <Item Name> (1,187)
Tetramisole HCl

>  <Catalog Number> (1,187)
S4094

>  <Synonyms> (1,187)
N/A

>  <Target> (1,187)
Antifection

>  <Form> (1,187)
Hydrochloride

>  <URL> (1,187)
http://www.selleckchem.com/products/tetramisole-hcl.html

>  <CAS Number> (1,187)
5086-74-8, 5036-02-2(free base)

>  <ALogP> (1,187)
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1

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/05111810312D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3124    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4196    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    7.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1196    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.1386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5196    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6245    2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2196    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3269    3.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244    4.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7269    3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3244    5.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7244    5.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5335    0.2927    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  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  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 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 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,188)
2177

>  <Formula> (1,188)
C18H19Na2O8P

>  <MolWeight> (1,188)
440.291961

>  <Item Name> (1,188)
Fosbretabulin (Combretastatin A4 Phosphate,

>  <Catalog Number> (1,188)
S7204

>  <Synonyms> (1,188)
N/A

>  <Target> (1,188)
Microtubule Associated

>  <Form> (1,188)
Disodium salt

>  <URL> (1,188)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

>  <CAS Number> (1,188)
168555-66-6

>  <ALogP> (1,188)
1.077

>  <HBA_Count> (1,188)
5

>  <HBD_Count> (1,188)
0

>  <Num_RotatableBonds> (1,188)
8

$$$$
Bardoxolone Methyl.cdx
csChFnd80/05111810312D

 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> (1,189)
2179

>  <Formula> (1,189)
C32H43NO4

>  <MolWeight> (1,189)
505.68812

>  <Item Name> (1,189)
Bardoxolone Methyl

>  <Catalog Number> (1,189)
S8078

>  <Synonyms> (1,189)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,189)
I¦ÊB/IKK

>  <Form> (1,189)
Free Base

>  <URL> (1,189)
http://www.selleckchem.com/products/bardoxolone-methyl.html

>  <CAS Number> (1,189)
218600-53-4

>  <ALogP> (1,189)
5.798

>  <HBA_Count> (1,189)
4

>  <HBD_Count> (1,189)
0

>  <Num_RotatableBonds> (1,189)
2

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/05111810312D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.2316    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0772    1.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    2.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    1.3815    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.4818    2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    3.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    2.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    3.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 11  1  0  0  0  0
  7 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,190)
2181

>  <Formula> (1,190)
C9H16ClNO2

>  <MolWeight> (1,190)
205.68184

>  <Item Name> (1,190)
Aceclidine Hydrochloride

>  <Catalog Number> (1,190)
S4301

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
Others

>  <Form> (1,190)
Hydrochloride

>  <URL> (1,190)
http://www.selleckchem.com/products/atenolol.html

>  <CAS Number> (1,190)
56715-13-0

>  <ALogP> (1,190)
0.939

>  <HBA_Count> (1,190)
2

>  <HBD_Count> (1,190)
0

>  <Num_RotatableBonds> (1,190)
2

$$$$
Ebastine.cdx
csChFnd80/05111810312D

 35 38  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6117   10.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2675    8.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0267   10.0231    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 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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 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 20  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  8 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,191)
2182

>  <Formula> (1,191)
C32H39NO2

>  <MolWeight> (1,191)
469.65756

>  <Item Name> (1,191)
Ebastine

>  <Catalog Number> (1,191)
S4262

>  <Synonyms> (1,191)
N/A

>  <Target> (1,191)
Others

>  <Form> (1,191)
Free Base

>  <URL> (1,191)
http://www.selleckchem.com/products/ebastine.html

>  <CAS Number> (1,191)
90729-43-4

>  <ALogP> (1,191)
6.582

>  <HBA_Count> (1,191)
2

>  <HBD_Count> (1,191)
0

>  <Num_RotatableBonds> (1,191)
10

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/05111810312D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.3719    6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.6666    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> (1,192)
2183

>  <Formula> (1,192)
C26H28ClN5O2

>  <MolWeight> (1,192)
477.98582

>  <Item Name> (1,192)
Vilazodone Hydrochloride

>  <Catalog Number> (1,192)
S4259

>  <Synonyms> (1,192)
N/A

>  <Target> (1,192)
Others

>  <Form> (1,192)
Hydrochloride

>  <URL> (1,192)
http://www.selleckchem.com/products/vilazodone-hcl.html

>  <CAS Number> (1,192)
163521-08-2

>  <ALogP> (1,192)
4.918

>  <HBA_Count> (1,192)
2

>  <HBD_Count> (1,192)
2

>  <Num_RotatableBonds> (1,192)
7

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/05111810312D

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    0.0000   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,193)
2189

>  <Formula> (1,193)
C22H31Cl2N7O5

>  <MolWeight> (1,193)
544.43144

>  <Item Name> (1,193)
Puromycin 2HCl

>  <Catalog Number> (1,193)
S7417

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
Antifection

>  <Form> (1,193)
Dihydrochloride

>  <URL> (1,193)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (1,193)
58-58-2

>  <ALogP> (1,193)
0.586

>  <HBA_Count> (1,193)
6

>  <HBD_Count> (1,193)
4

>  <Num_RotatableBonds> (1,193)
8

$$$$
Micafungin sodium.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,194)
2193

>  <Formula> (1,194)
C56H70N9NaO23S

>  <MolWeight> (1,194)
1292.25627

>  <Item Name> (1,194)
Micafungin Sodium

>  <Catalog Number> (1,194)
S4287

>  <Synonyms> (1,194)
FK463 Sodium

>  <Target> (1,194)
Antifection

>  <Form> (1,194)
Sodium Salt

>  <URL> (1,194)
http://www.selleckchem.com/products/micafungin-sodium.html

>  <CAS Number> (1,194)
208538-73-2

>  <ALogP> (1,194)
-2.974

>  <HBA_Count> (1,194)
13

>  <HBD_Count> (1,194)
15

>  <Num_RotatableBonds> (1,194)
19

$$$$
Amifostine .cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,195)
2194

>  <Formula> (1,195)
C5H21N2O6PS

>  <MolWeight> (1,195)
268.268801

>  <Item Name> (1,195)
Amifostine

>  <Catalog Number> (1,195)
S4298

>  <Synonyms> (1,195)
N/A

>  <Target> (1,195)
Others

>  <Form> (1,195)
Trihydrate

>  <URL> (1,195)
http://www.selleckchem.com/products/amifostine.html

>  <CAS Number> (1,195)
112901-68-5

>  <ALogP> (1,195)
-1.471

>  <HBA_Count> (1,195)
0

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2

>  <Num_RotatableBonds> (1,195)
7

$$$$
Biapenem.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,196)
2195

>  <Formula> (1,196)
C15H18N4O4S

>  <MolWeight> (1,196)
350.39282

>  <Item Name> (1,196)
Biapenem

>  <Catalog Number> (1,196)
S1370

>  <Synonyms> (1,196)
L-627, LJC10627

>  <Target> (1,196)
Antifection

>  <Form> (1,196)
Free Base

>  <URL> (1,196)
http://www.selleckchem.com/products/Biapenem.html

>  <CAS Number> (1,196)
120410-24-4

>  <ALogP> (1,196)
-2.248

>  <HBA_Count> (1,196)
2

>  <HBD_Count> (1,196)
1

>  <Num_RotatableBonds> (1,196)
4

$$$$
Daptomycin.cdx
csChFnd80/05111810312D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,197)
2196

>  <Formula> (1,197)
C72H101N17O26

>  <MolWeight> (1,197)
1620.67064

>  <Item Name> (1,197)
Daptomycin

>  <Catalog Number> (1,197)
S1373

>  <Synonyms> (1,197)
LY146032

>  <Target> (1,197)
Others

>  <Form> (1,197)
Free Base

>  <URL> (1,197)
http://www.selleckchem.com/products/Daptomycin.html

>  <CAS Number> (1,197)
103060-53-3

>  <ALogP> (1,197)
-7.895

>  <HBA_Count> (1,197)
21

>  <HBD_Count> (1,197)
18

>  <Num_RotatableBonds> (1,197)
35

$$$$
Teicoplanin.cdx
csChFnd80/05111810312D

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A   35
R
A  185
?R:?
M  END
>  <Mol_ID> (1,198)
2197

>  <Formula> (1,198)
C135H190Cl2N9O37R2

>  <MolWeight> (1,198)
2601.8972

>  <Item Name> (1,198)
Teicoplanin

>  <Catalog Number> (1,198)
S1399

>  <Synonyms> (1,198)
Teichomycin

>  <Target> (1,198)
Antifection

>  <Form> (1,198)
Free Base

>  <URL> (1,198)
http://www.selleckchem.com/products/Teicoplanin.html

>  <CAS Number> (1,198)
61036-62-2

>  <ALogP> (1,198)
14.847

>  <HBA_Count> (1,198)
22

>  <HBD_Count> (1,198)
23

>  <Num_RotatableBonds> (1,198)
50

$$$$
Lomitapide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,199)
2199

>  <Formula> (1,199)
C39H37F6N3O2

>  <MolWeight> (1,199)
693.7203992

>  <Item Name> (1,199)
Lomitapide

>  <Catalog Number> (1,199)
S7635

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Others

>  <Form> (1,199)
Free Base

>  <URL> (1,199)
http://www.selleckchem.com/products/lomitapide.html

>  <CAS Number> (1,199)
182431-12-5

>  <ALogP> (1,199)
7.79

>  <HBA_Count> (1,199)
2

>  <HBD_Count> (1,199)
2

>  <Num_RotatableBonds> (1,199)
12

$$$$
Heparin sodium.cdx
csChFnd80/05111810312D

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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (1,200)
2201

>  <Formula> (1,200)
C33H47N3O39R4S6-8

>  <MolWeight> (1,200)
1302.11298

>  <Item Name> (1,200)
Heparin sodium

>  <Catalog Number> (1,200)
S1346

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Others

>  <Form> (1,200)
Sodium salt

>  <URL> (1,200)
http://www.selleckchem.com/products/Heparin-sodium.html

>  <CAS Number> (1,200)
9041-08-1

>  <ALogP> (1,200)
-22.565

>  <HBA_Count> (1,200)
13

>  <HBD_Count> (1,200)
7

>  <Num_RotatableBonds> (1,200)
27

$$$$
Nedaplatin.cdx
csChFnd80/05111810312D

  8  6  0  0  0  0  0  0  0  0999 V2000
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A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (1,201)
2202

>  <Formula> (1,201)
C2H2O3PtR2

>  <MolWeight> (1,201)
269.11348

>  <Item Name> (1,201)
Nedaplatin

>  <Catalog Number> (1,201)
S1826

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
DNA/RNA Synthesis

>  <Form> (1,201)
Free Base

>  <URL> (1,201)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

>  <CAS Number> (1,201)
95734-82-0

>  <ALogP> (1,201)
1.142

>  <HBA_Count> (1,201)
3

>  <HBD_Count> (1,201)
0

>  <Num_RotatableBonds> (1,201)
0

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/05111810312D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,202)
2205

>  <Formula> (1,202)
C18H28ClN3O5S

>  <MolWeight> (1,202)
433.95002

>  <Item Name> (1,202)
Hydroxychloroquine Sulfate

>  <Catalog Number> (1,202)
S4430

>  <Synonyms> (1,202)
N/A

>  <Target> (1,202)
Autophagy

>  <Form> (1,202)
Sulfate

>  <URL> (1,202)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

>  <CAS Number> (1,202)
747-36-4

>  <ALogP> (1,202)
2.85

>  <HBA_Count> (1,202)
1

>  <HBD_Count> (1,202)
2

>  <Num_RotatableBonds> (1,202)
9

$$$$
Isepamicin sulfate.cdx
csChFnd80/05111810312D

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 11 35  1  6  0  0  0
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M  END
>  <Mol_ID> (1,203)
2206

>  <Formula> (1,203)
C22H45N5O16S

>  <MolWeight> (1,203)
667.6816

>  <Item Name> (1,203)
Isepamicin Sulphate

>  <Catalog Number> (1,203)
S4271

>  <Synonyms> (1,203)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (1,203)
Antifection

>  <Form> (1,203)
Sulphate

>  <URL> (1,203)
http://www.selleckchem.com/products/isepamicin-sulphate.html

>  <CAS Number> (1,203)
67814-76-0

>  <ALogP> (1,203)
-7.948

>  <HBA_Count> (1,203)
5

>  <HBD_Count> (1,203)
11

>  <Num_RotatableBonds> (1,203)
9

$$$$
Salirasib.cdx
csChFnd80/05111810312D

 25 25  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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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (1,204)
2208

>  <Formula> (1,204)
C22H30O2S

>  <MolWeight> (1,204)
358.5374

>  <Item Name> (1,204)
Salirasib

>  <Catalog Number> (1,204)
S7684

>  <Synonyms> (1,204)
N/A

>  <Target> (1,204)
Rho

>  <Form> (1,204)
Free Base

>  <URL> (1,204)
http://www.selleckchem.com/products/salirasib.html

>  <CAS Number> (1,204)
162520-00-5

>  <ALogP> (1,204)
7.12

>  <HBA_Count> (1,204)
1

>  <HBD_Count> (1,204)
0

>  <Num_RotatableBonds> (1,204)
10

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/05111810312D

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A   34
5/2H2O
M  END
>  <Mol_ID> (1,205)
2209

>  <Formula> (1,205)
C20H19N5Na2O6R

>  <MolWeight> (1,205)
471.3743

>  <Item Name> (1,205)
Pemetrexed Disodium Hydrate

>  <Catalog Number> (1,205)
S7785

>  <Synonyms> (1,205)
LY-231514 Disodium Hydrate

>  <Target> (1,205)
DHFR

>  <Form> (1,205)
Disodium Hydrat

>  <URL> (1,205)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

>  <CAS Number> (1,205)
357166-30-4

>  <ALogP> (1,205)
2.06

>  <HBA_Count> (1,205)
7

>  <HBD_Count> (1,205)
4

>  <Num_RotatableBonds> (1,205)
11

$$$$
PF-00080665.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,206)
2211

>  <Formula> (1,206)
C26H35N7O6S

>  <MolWeight> (1,206)
573.6644

>  <Item Name> (1,206)
PD 0332991 (Palbociclib) Isethionate

>  <Catalog Number> (1,206)
S1579

>  <Synonyms> (1,206)
N/A

>  <Target> (1,206)
CDK

>  <Form> (1,206)
Isethionate

>  <URL> (1,206)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

>  <CAS Number> (1,206)
827022-33-3, 571190-30-2(free base)

>  <ALogP> (1,206)
1.847

>  <HBA_Count> (1,206)
5

>  <HBD_Count> (1,206)
3

>  <Num_RotatableBonds> (1,206)
7

$$$$
Naloxone HCl dihydrate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,207)
2212

>  <Formula> (1,207)
C19H26ClNO6

>  <MolWeight> (1,207)
399.86584

>  <Item Name> (1,207)
Naloxone HCl Dihydrate

>  <Catalog Number> (1,207)
S4501

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
Opioid Receptor

>  <Form> (1,207)
Hydrochloride dihydrate

>  <URL> (1,207)
http://www.selleckchem.com/products/naloxone-hcl-dihydrate.html

>  <CAS Number> (1,207)
51481-60-8

>  <ALogP> (1,207)
1.421

>  <HBA_Count> (1,207)
2

>  <HBD_Count> (1,207)
1

>  <Num_RotatableBonds> (1,207)
2

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,208)
2213

>  <Formula> (1,208)
C16H31N2O8P

>  <MolWeight> (1,208)
410.399701

>  <Item Name> (1,208)
Oseltamivir Phosphate

>  <Catalog Number> (1,208)
S2597

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
Antifection

>  <Form> (1,208)
Phosphate salt

>  <URL> (1,208)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

>  <CAS Number> (1,208)
204255-11-8

>  <ALogP> (1,208)
0.577

>  <HBA_Count> (1,208)
4

>  <HBD_Count> (1,208)
2

>  <Num_RotatableBonds> (1,208)
8

$$$$
S4117.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,209)
2214

>  <Formula> (1,209)
C5H15N3O8P2

>  <MolWeight> (1,209)
307.135422

>  <Item Name> (1,209)
Histamine Phosphate

>  <Catalog Number> (1,209)
S4117

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
Histamine Receptor

>  <Form> (1,209)
Diphosphate

>  <URL> (1,209)
http://www.selleckchem.com/products/histamine-phosphate.html

>  <CAS Number> (1,209)
51-74-1

>  <ALogP> (1,209)
-1.651

>  <HBA_Count> (1,209)
1

>  <HBD_Count> (1,209)
2

>  <Num_RotatableBonds> (1,209)
2

$$$$
VTX-2337.cdx
csChFnd80/05111810312D

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TLR

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$$$$
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csChFnd80/05111810312D

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$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/05111810312D

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$$$$
Mitomycin C.cdx
csChFnd80/05111810312D

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$$$$
Radotinib (IY-5511).cdx
csChFnd80/05111810312D

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Bcr-Abl

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csChFnd80/05111810312D

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ROCK

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$$$$
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csChFnd80/05111810312D

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>  <Mol_ID> (1,217)
2257

>  <Formula> (1,217)
C54H74F2N6O10

>  <MolWeight> (1,217)
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>  <Item Name> (1,217)
Pimavanserin

>  <Catalog Number> (1,217)
S8183

>  <Synonyms> (1,217)
ACP-103

>  <Target> (1,217)
5-HT Receptor

>  <Form> (1,217)
Tartrate

>  <URL> (1,217)
http://www.selleckchem.com/products/pimavanserin.html

>  <CAS Number> (1,217)
706782-28-7

>  <ALogP> (1,217)
0.735

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>  <HBD_Count> (1,217)
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>  <Num_RotatableBonds> (1,217)
19

$$$$
GSK2141795.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,218)
2262

>  <Formula> (1,218)
C18H16Cl2F2N4O2

>  <MolWeight> (1,218)
429.2480464

>  <Item Name> (1,218)
Uprosertib (GSK2141795)

>  <Catalog Number> (1,218)
S7492

>  <Synonyms> (1,218)
GSK795

>  <Target> (1,218)
Akt

>  <Form> (1,218)
Free Base

>  <URL> (1,218)
http://www.selleckchem.com/products/gsk2141795.html

>  <CAS Number> (1,218)
1047634-65-0

>  <ALogP> (1,218)
3.531

>  <HBA_Count> (1,218)
3

>  <HBD_Count> (1,218)
2

>  <Num_RotatableBonds> (1,218)
6

$$$$
Oclacitinib maleate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,219)
2273

>  <Formula> (1,219)
C19H27N5O6S

>  <MolWeight> (1,219)
453.51258

>  <Item Name> (1,219)
Oclacitinib maleate

>  <Catalog Number> (1,219)
S8195

>  <Synonyms> (1,219)
PF-03394197

>  <Target> (1,219)
JAK

>  <Form> (1,219)
maleate

>  <URL> (1,219)
http://www.selleckchem.com/products/oclacitinib-maleate.html

>  <CAS Number> (1,219)
1640292-55-2

>  <ALogP> (1,219)
1.758

>  <HBA_Count> (1,219)
6

>  <HBD_Count> (1,219)
2

>  <Num_RotatableBonds> (1,219)
7

$$$$
Acalabrutinib.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,220)
2278

>  <Formula> (1,220)
C26H23N7O2

>  <MolWeight> (1,220)
465.50652

>  <Item Name> (1,220)
Acalabrutinib (ACP-196)

>  <Catalog Number> (1,220)
S8116

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
BTK

>  <Form> (1,220)
Free Base

>  <URL> (1,220)
http://www.selleckchem.com/products/acalabrutinib.html

>  <CAS Number> (1,220)
1420477-60-6

>  <ALogP> (1,220)
2.699

>  <HBA_Count> (1,220)
5

>  <HBD_Count> (1,220)
2

>  <Num_RotatableBonds> (1,220)
5

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/05111810312D

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Bitopertin (RG1678,RO-4917838)

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RG1678, RO-4917838

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GlyT

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Free Base

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$$$$
Eliglustat (Tartrate).cdx
csChFnd80/05111810312D

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$$$$
CB1954.cdx
csChFnd80/05111810312D

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Tretazicar

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Free Base

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$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/05111810312D

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C23H25ClN2O4S

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ACT-128800

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$$$$
Acetazolamide.cdx
csChFnd80/05111810312D

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Diamox

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Carbonic Anhydrase

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Free Base

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$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/05111810312D

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N/A

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Estrogen/progestogen Receptor

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Free Base

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http://www.selleckchem.com/products/17-hydroxyprogesterone.html

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68-96-2

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$$$$
AG-221 (Enasidenib).cdx
csChFnd80/05111810312D

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>  <CAS Number> (1,227)
1446502-11-9

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$$$$
Chloroxylenol.cdx
csChFnd80/05111810312D

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>  <Formula> (1,228)
C8H9ClO

>  <MolWeight> (1,228)
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Chloroxylenol

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Free Base

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88-04-0

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0

$$$$
Cefotaxime sodium.cdx
csChFnd80/05111810312D

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>  <Formula> (1,229)
C16H16N5NaO7S2

>  <MolWeight> (1,229)
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>  <Item Name> (1,229)
Cefotaxime sodium

>  <Catalog Number> (1,229)
S4517

>  <Synonyms> (1,229)
N/A

>  <Target> (1,229)
Antifection

>  <Form> (1,229)
Sodium Salt

>  <URL> (1,229)
http://www.selleckchem.com/products/cefotaxime-sodium.html

>  <CAS Number> (1,229)
64485-93-4

>  <ALogP> (1,229)
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$$$$
Fenofibric acid.cdx
csChFnd80/05111810312D

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>  <Item Name> (1,230)
Fenofibric acid

>  <Catalog Number> (1,230)
S4527

>  <Synonyms> (1,230)
NSC 281318, Trilipix, FNF acid

>  <Form> (1,230)
Free Base

>  <URL> (1,230)
http://www.selleckchem.com/products/fenofibric-acid.html

>  <CAS Number> (1,230)
42017-89-0

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$$$$
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csChFnd80/05111810312D

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>  <Formula> (1,231)
C16H14O3

>  <MolWeight> (1,231)
254.28056

>  <Item Name> (1,231)
Fenbufen

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S4526

>  <Synonyms> (1,231)
Lederfen, CL-82204

>  <Target> (1,231)
COX

>  <Form> (1,231)
Free Base

>  <URL> (1,231)
http://www.selleckchem.com/products/fenbufen.html

>  <CAS Number> (1,231)
36330-85-5

>  <ALogP> (1,231)
2.933

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2

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0

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5

$$$$
Dihydrostreptomycin sulfate.cdx
csChFnd80/05111810312D

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>  <Formula> (1,232)
C42H88N14O36S3

>  <MolWeight> (1,232)
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>  <Item Name> (1,232)
Dihydrostreptomycin sulfate

>  <Catalog Number> (1,232)
S4523

>  <Synonyms> (1,232)
N/A

>  <Target> (1,232)
Antifection

>  <Form> (1,232)
Free Base

>  <URL> (1,232)
http://www.selleckchem.com/products/dihydrostreptomycin-sulfate.html

>  <CAS Number> (1,232)
5490-27-7

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$$$$
i-Inositol.cdx
csChFnd80/05111810312D

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    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
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  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (1,233)
2317

>  <Formula> (1,233)
C6H12O6

>  <MolWeight> (1,233)
180.15588

>  <Item Name> (1,233)
i-Inositol

>  <Catalog Number> (1,233)
S4530

>  <Synonyms> (1,233)
myo-inositol

>  <Target> (1,233)
Others

>  <Form> (1,233)
Free Base

>  <URL> (1,233)
http://www.selleckchem.com/products/i-inositol.html

>  <CAS Number> (1,233)
87-89-8

>  <ALogP> (1,233)
-3.065

>  <HBA_Count> (1,233)
0

>  <HBD_Count> (1,233)
6

>  <Num_RotatableBonds> (1,233)
0

$$$$
Furazolidone.cdx
csChFnd80/05111810312D

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    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
2318

>  <Formula> (1,234)
C8H7N3O5

>  <MolWeight> (1,234)
225.15828

>  <Item Name> (1,234)
Furazolidone

>  <Catalog Number> (1,234)
S4528

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
Others

>  <Form> (1,234)
Free Base

>  <URL> (1,234)
http://www.selleckchem.com/products/furazolidone.html

>  <CAS Number> (1,234)
67-45-8

>  <ALogP> (1,234)
1.1

>  <HBA_Count> (1,234)
4

>  <HBD_Count> (1,234)
0

>  <Num_RotatableBonds> (1,234)
3

$$$$
Citric acid trilithium salt tetrahydrate.cdx
csChFnd80/05111810312D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
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    6.5890   28.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4502   18.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
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  9 14  1  0  0  0  0
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  1  2  1  0  0  0  0
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 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
2319

>  <Formula> (1,235)
C6H13Li3O11

>  <MolWeight> (1,235)
281.98382

>  <Item Name> (1,235)
Citric acid trilithium salt tetrahydrate

>  <Catalog Number> (1,235)
S4519

>  <Synonyms> (1,235)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (1,235)
Others

>  <Form> (1,235)
Free Base

>  <URL> (1,235)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

>  <CAS Number> (1,235)
6080-58-6

>  <ALogP> (1,235)
-1.875

>  <HBA_Count> (1,235)
6

>  <HBD_Count> (1,235)
0

>  <Num_RotatableBonds> (1,235)
8

$$$$
Ethylparaben.cdx
csChFnd80/05111810312D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,236)
2321

>  <Formula> (1,236)
C9H10O3

>  <MolWeight> (1,236)
166.1739

>  <Item Name> (1,236)
Ethylparaben

>  <Catalog Number> (1,236)
S4525

>  <Synonyms> (1,236)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (1,236)
Antifection

>  <Form> (1,236)
Free Base

>  <URL> (1,236)
http://www.selleckchem.com/products/ethylparaben.html

>  <CAS Number> (1,236)
120-47-8

>  <ALogP> (1,236)
1.792

>  <HBA_Count> (1,236)
2

>  <HBD_Count> (1,236)
1

>  <Num_RotatableBonds> (1,236)
3

$$$$
Iopamidol.cdx
csChFnd80/05111810312D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0623    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 O   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
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   12.1247    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0  0  0  0
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 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
2322

>  <Formula> (1,237)
C17H22I3N3O8

>  <MolWeight> (1,237)
777.08529

>  <Item Name> (1,237)
Iopamidol

>  <Catalog Number> (1,237)
S4532

>  <Synonyms> (1,237)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (1,237)
Others

>  <Form> (1,237)
Free Base

>  <URL> (1,237)
http://www.selleckchem.com/products/iopamidol.html

>  <CAS Number> (1,237)
60166-93-0

>  <ALogP> (1,237)
-1.187

>  <HBA_Count> (1,237)
3

>  <HBD_Count> (1,237)
8

>  <Num_RotatableBonds> (1,237)
10

$$$$
Nitrofurantoin.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
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 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (1,238)
2323

>  <Formula> (1,238)
C8H6N4O5

>  <MolWeight> (1,238)
238.15704

>  <Item Name> (1,238)
Nitrofurantoin

>  <Catalog Number> (1,238)
S4536

>  <Synonyms> (1,238)
Macrodantin, Furadantine, Furadonine

>  <Target> (1,238)
Antifection

>  <Form> (1,238)
Free Base

>  <URL> (1,238)
http://www.selleckchem.com/products/nitrofurantoin.html

>  <CAS Number> (1,238)
67-20-9

>  <ALogP> (1,238)
0.105

>  <HBA_Count> (1,238)
4

>  <HBD_Count> (1,238)
1

>  <Num_RotatableBonds> (1,238)
3

$$$$
Dehydroacetic acid.cdx
csChFnd80/05111810312D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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M  END
>  <Mol_ID> (1,239)
2325

>  <Formula> (1,239)
C8H8O4

>  <MolWeight> (1,239)
168.14672

>  <Item Name> (1,239)
Dehydroacetic acid

>  <Catalog Number> (1,239)
S4522

>  <Synonyms> (1,239)
Biocide 470F, Methylacetopyronone

>  <Target> (1,239)
Antifection

>  <Form> (1,239)
Free Base

>  <URL> (1,239)
http://www.selleckchem.com/products/dehydroacetic-acid.html

>  <CAS Number> (1,239)
520-45-6

>  <ALogP> (1,239)
-0.014

>  <HBA_Count> (1,239)
4

>  <HBD_Count> (1,239)
0

>  <Num_RotatableBonds> (1,239)
1

$$$$
DEET.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,240)
2326

>  <Formula> (1,240)
C12H17NO

>  <MolWeight> (1,240)
191.26948

>  <Item Name> (1,240)
DEET

>  <Catalog Number> (1,240)
S4521

>  <Synonyms> (1,240)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (1,240)
Antifection

>  <Form> (1,240)
Free Base

>  <URL> (1,240)
http://www.selleckchem.com/products/deet.html

>  <CAS Number> (1,240)
134-62-3

>  <ALogP> (1,240)
2.427

>  <HBA_Count> (1,240)
1

>  <HBD_Count> (1,240)
0

>  <Num_RotatableBonds> (1,240)
3

$$$$
Acetylleucine.cdx
csChFnd80/05111810312D

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    3.6373    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,241)
2327

>  <Formula> (1,241)
C8H15NO3

>  <MolWeight> (1,241)
173.2096

>  <Item Name> (1,241)
Acetylleucine

>  <Catalog Number> (1,241)
S4514

>  <Synonyms> (1,241)
N-acetyl-L-leucine

>  <Target> (1,241)
Others

>  <Form> (1,241)
Free Base

>  <URL> (1,241)
http://www.selleckchem.com/products/acetylleucine.html

>  <CAS Number> (1,241)
99-15-0

>  <ALogP> (1,241)
0.571

>  <HBA_Count> (1,241)
2

>  <HBD_Count> (1,241)
1

>  <Num_RotatableBonds> (1,241)
4

$$$$
Aceglutamide.cdx
csChFnd80/05111810312D

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    4.8382    3.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,242)
2328

>  <Formula> (1,242)
C7H12N2O4

>  <MolWeight> (1,242)
188.18118

>  <Item Name> (1,242)
Aceglutamide

>  <Catalog Number> (1,242)
S4512

>  <Synonyms> (1,242)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (1,242)
Others

>  <Form> (1,242)
Free Base

>  <URL> (1,242)
http://www.selleckchem.com/products/aceglutamide.html

>  <CAS Number> (1,242)
2490-97-3

>  <ALogP> (1,242)
-1.587

>  <HBA_Count> (1,242)
3

>  <HBD_Count> (1,242)
2

>  <Num_RotatableBonds> (1,242)
5

$$$$
Bucetin.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,243)
2329

>  <Formula> (1,243)
C12H17NO3

>  <MolWeight> (1,243)
223.26828

>  <Item Name> (1,243)
Bucetin

>  <Catalog Number> (1,243)
S4554

>  <Synonyms> (1,243)
N/A

>  <Target> (1,243)
Others

>  <Form> (1,243)
Free Base

>  <URL> (1,243)
http://www.selleckchem.com/products/bucetin.html

>  <CAS Number> (1,243)
1083-57-4

>  <ALogP> (1,243)
1.236

>  <HBA_Count> (1,243)
2

>  <HBD_Count> (1,243)
2

>  <Num_RotatableBonds> (1,243)
5

$$$$
Bithionol.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,244)
2330

>  <Formula> (1,244)
C12H6Cl4O2S

>  <MolWeight> (1,244)
356.05184

>  <Item Name> (1,244)
Bithionol

>  <Catalog Number> (1,244)
S4552

>  <Synonyms> (1,244)
Actamer

>  <Target> (1,244)
cAMP

>  <Form> (1,244)
Free Base

>  <URL> (1,244)
http://www.selleckchem.com/products/bithionol.html

>  <CAS Number> (1,244)
97-18-7

>  <ALogP> (1,244)
6.122

>  <HBA_Count> (1,244)
0

>  <HBD_Count> (1,244)
2

>  <Num_RotatableBonds> (1,244)
2

$$$$
Resorcinol.cdx
csChFnd80/05111810312D

  8  8  0  0  0  0  0  0  0  0999 V2000
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  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,245)
2331

>  <Formula> (1,245)
C6H6O2

>  <MolWeight> (1,245)
110.11064

>  <Item Name> (1,245)
Resorcinol

>  <Catalog Number> (1,245)
S4579

>  <Synonyms> (1,245)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (1,245)
Antifection

>  <Form> (1,245)
Free Base

>  <URL> (1,245)
http://www.selleckchem.com/products/resorcinol.html

>  <CAS Number> (1,245)
108-46-3

>  <ALogP> (1,245)
1.346

>  <HBA_Count> (1,245)
0

>  <HBD_Count> (1,245)
2

>  <Num_RotatableBonds> (1,245)
0

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,246)
2332

>  <Formula> (1,246)
CH7ClN4

>  <MolWeight> (1,246)
110.54608

>  <Item Name> (1,246)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (1,246)
S4548

>  <Synonyms> (1,246)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (1,246)
Others

>  <Form> (1,246)
hydrochloride

>  <URL> (1,246)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (1,246)
1937-19-5

>  <ALogP> (1,246)
-1.098

>  <HBA_Count> (1,246)
0

>  <HBD_Count> (1,246)
3

>  <Num_RotatableBonds> (1,246)
1

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,247)
2333

>  <Formula> (1,247)
C16H29N3O8

>  <MolWeight> (1,247)
391.41676

>  <Item Name> (1,247)
Diethylcarbamazine (citrate)

>  <Catalog Number> (1,247)
S4564

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
Antifection

>  <Form> (1,247)
Free Base

>  <URL> (1,247)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

>  <CAS Number> (1,247)
1642-54-2

>  <ALogP> (1,247)
-3.918

>  <HBA_Count> (1,247)
4

>  <HBD_Count> (1,247)
0

>  <Num_RotatableBonds> (1,247)
7

$$$$
Danthron.cdx
csChFnd80/05111810312D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,248)
2334

>  <Formula> (1,248)
C14H8O4

>  <MolWeight> (1,248)
240.21092

>  <Item Name> (1,248)
Danthron

>  <Catalog Number> (1,248)
S4561

>  <Synonyms> (1,248)
chrysazin, Antrapurol

>  <Target> (1,248)
Others

>  <Form> (1,248)
Free Base

>  <URL> (1,248)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (1,248)
117-10-2

>  <ALogP> (1,248)
2.324

>  <HBA_Count> (1,248)
2

>  <HBD_Count> (1,248)
2

>  <Num_RotatableBonds> (1,248)
0

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,249)
2335

>  <Formula> (1,249)
C20H32ClNO

>  <MolWeight> (1,249)
337.92718

>  <Item Name> (1,249)
Trihexyphenidyl hydrochloride

>  <Catalog Number> (1,249)
S4542

>  <Synonyms> (1,249)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (1,249)
AChR

>  <Form> (1,249)
hydrochloride

>  <URL> (1,249)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

>  <CAS Number> (1,249)
52-49-3

>  <ALogP> (1,249)
4.799

>  <HBA_Count> (1,249)
0

>  <HBD_Count> (1,249)
0

>  <Num_RotatableBonds> (1,249)
5

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/05111810312D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.2683    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0594    6.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,250)
2336

>  <Formula> (1,250)
C14H24Cl2N2O3

>  <MolWeight> (1,250)
339.25796

>  <Item Name> (1,250)
Trimetazidine dihydrochloride

>  <Catalog Number> (1,250)
S4543

>  <Synonyms> (1,250)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (1,250)
Others

>  <Form> (1,250)
Dihydrochloride

>  <URL> (1,250)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

>  <CAS Number> (1,250)
13171-25-0

>  <ALogP> (1,250)
2.039

>  <HBA_Count> (1,250)
3

>  <HBD_Count> (1,250)
1

>  <Num_RotatableBonds> (1,250)
5

$$$$
Salicylic acid.cdx
csChFnd80/05111810312D

 10 10  0  0  0  0  0  0  0  0999 V2000
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,251)
2337

>  <Formula> (1,251)
C7H6O3

>  <MolWeight> (1,251)
138.12074

>  <Item Name> (1,251)
Salicylic acid

>  <Catalog Number> (1,251)
S4539

>  <Synonyms> (1,251)
2-Hydroxybenzoic acid

>  <Target> (1,251)
COX

>  <Form> (1,251)
Free Base

>  <URL> (1,251)
http://www.selleckchem.com/products/salicylic-acid.html

>  <CAS Number> (1,251)
69-72-7

>  <ALogP> (1,251)
1.217

>  <HBA_Count> (1,251)
1

>  <HBD_Count> (1,251)
1

>  <Num_RotatableBonds> (1,251)
1

$$$$
Methylene Blue.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,252)
2342

>  <Formula> (1,252)
C16H18ClN3S

>  <MolWeight> (1,252)
319.85222

>  <Item Name> (1,252)
Methylene Blue

>  <Catalog Number> (1,252)
S4535

>  <Synonyms> (1,252)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (1,252)
Others

>  <Form> (1,252)
Free Base

>  <URL> (1,252)
http://www.selleckchem.com/products/methylene-blue.html

>  <CAS Number> (1,252)
61-73-4

>  <ALogP> (1,252)
0.369

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0

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1

$$$$
Idramantone.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,253)
2344

>  <Formula> (1,253)
C10H14O2

>  <MolWeight> (1,253)
166.21696

>  <Item Name> (1,253)
Idramantone

>  <Catalog Number> (1,253)
S4529

>  <Synonyms> (1,253)
Kemantane, 5-Hydroxy-2-adamantanone

>  <Target> (1,253)
Immunology & Inflammation related

>  <Form> (1,253)
Free Base

>  <URL> (1,253)
http://www.selleckchem.com/products/idramantone.html

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20098-14-0

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0.783

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0

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0

$$$$
Eprodisate (disodium).cdx
csChFnd80/05111810312D

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    0.0000    0.4549    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,254)
2345

>  <Formula> (1,254)
C3H6Na2O6S2

>  <MolWeight> (1,254)
248.18568

>  <Item Name> (1,254)
Eprodisate (disodium)

>  <Catalog Number> (1,254)
S4567

>  <Synonyms> (1,254)
NC-503

>  <Target> (1,254)
Others

>  <Form> (1,254)
Free Base

>  <URL> (1,254)
http://www.selleckchem.com/products/eprodisate-disodium.html

>  <CAS Number> (1,254)
36589-58-9

>  <ALogP> (1,254)
-5.437

>  <HBA_Count> (1,254)
0

>  <HBD_Count> (1,254)
0

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4

$$$$
Carsalam.cdx
csChFnd80/05111810312D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4043    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,255)
2351

>  <Formula> (1,255)
C8H5NO3

>  <MolWeight> (1,255)
163.1302

>  <Item Name> (1,255)
Carsalam

>  <Catalog Number> (1,255)
S4555

>  <Synonyms> (1,255)
Carbonylsalicylamide

>  <Target> (1,255)
Antifection

>  <Form> (1,255)
Free Base

>  <URL> (1,255)
http://www.selleckchem.com/products/carsalam.html

>  <CAS Number> (1,255)
2037-95-8

>  <ALogP> (1,255)
1.212

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3

>  <HBD_Count> (1,255)
1

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0

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/05111810312D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (1,256)
2352

>  <Formula> (1,256)
C12H18O2

>  <MolWeight> (1,256)
194.27012

>  <Item Name> (1,256)
Hexylresorcinol

>  <Catalog Number> (1,256)
S4571

>  <Synonyms> (1,256)
4-Hexylresorcinol

>  <Target> (1,256)
Tyrosinase

>  <Form> (1,256)
Free Base

>  <URL> (1,256)
http://www.selleckchem.com/products/hexylresorcinol.html

>  <CAS Number> (1,256)
136-77-6

>  <ALogP> (1,256)
4.113

>  <HBA_Count> (1,256)
0

>  <HBD_Count> (1,256)
2

>  <Num_RotatableBonds> (1,256)
5

$$$$
S4569 Fluphenazine (dihydrochloride).cdx
csChFnd80/05111810312D

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   12.2829    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,257)
2353

>  <Formula> (1,257)
C22H28Cl2F3N3OS

>  <MolWeight> (1,257)
510.4434296

>  <Item Name> (1,257)
Fluphenazine (dihydrochloride)

>  <Catalog Number> (1,257)
S4569

>  <Synonyms> (1,257)
Prolixin

>  <Target> (1,257)
Dopamine Receptor

>  <Form> (1,257)
dihydrochloride

>  <URL> (1,257)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

>  <CAS Number> (1,257)
146-56-5

>  <ALogP> (1,257)
5.199

>  <HBA_Count> (1,257)
0

>  <HBD_Count> (1,257)
1

>  <Num_RotatableBonds> (1,257)
7

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/05111810312D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,258)
2354

>  <Formula> (1,258)
C9H19NO4

>  <MolWeight> (1,258)
205.25146

>  <Item Name> (1,258)
DL-Panthenol

>  <Catalog Number> (1,258)
S4566

>  <Synonyms> (1,258)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (1,258)
Others

>  <Form> (1,258)
Free Base

>  <URL> (1,258)
http://www.selleckchem.com/products/dl-panthenol.html

>  <CAS Number> (1,258)
16485-10-2

>  <ALogP> (1,258)
-1.266

>  <HBA_Count> (1,258)
1

>  <HBD_Count> (1,258)
4

>  <Num_RotatableBonds> (1,258)
6

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/05111810312D

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Iodoquinol

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Antifection

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Free Base

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83-73-8

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csChFnd80/05111810312D

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5-Chloro-8-quinolinol, Dermofungin|

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Free Base

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$$$$
S4558 Citiolone.cdx
csChFnd80/05111810312D

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S4556 Carzenide.cdx
csChFnd80/05111810312D

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4-Sulfamoylbenzoic acid

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Free Base

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138-41-0

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$$$$
S4553 Bronopol.cdx
csChFnd80/05111810312D

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S4549 Antimonyl (potassium tartrate trihydrate).cdx
csChFnd80/05111810312D

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Tartar emetic

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S4516 (+)-Camphor.cdx
csChFnd80/05111810312D

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S4594 Cephalothin.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,266)
2362

>  <Formula> (1,266)
C16H15N2NaO6S2

>  <MolWeight> (1,266)
418.41987

>  <Item Name> (1,266)
Cephalothin

>  <Catalog Number> (1,266)
S4594

>  <Synonyms> (1,266)
Cefalotin

>  <Target> (1,266)
Antifection

>  <Form> (1,266)
Free Base

>  <URL> (1,266)
http://www.selleckchem.com/products/cephalothin.html

>  <CAS Number> (1,266)
58-71-9

>  <ALogP> (1,266)
-1.067

>  <HBA_Count> (1,266)
4

>  <HBD_Count> (1,266)
1

>  <Num_RotatableBonds> (1,266)
7

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/05111810312D

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    8.5829    6.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,267)
2363

>  <Formula> (1,267)
C23H29ClO4

>  <MolWeight> (1,267)
404.92696

>  <Item Name> (1,267)
Chlormadinone acetate

>  <Catalog Number> (1,267)
S4593

>  <Synonyms> (1,267)
Gestafortin

>  <Target> (1,267)
Estrogen/progestogen 

>  <Form> (1,267)
Free Base

>  <URL> (1,267)
http://www.selleckchem.com/products/chlormadinone-acetate.html

>  <CAS Number> (1,267)
302-22-7

>  <ALogP> (1,267)
3.428

>  <HBA_Count> (1,267)
4

>  <HBD_Count> (1,267)
0

>  <Num_RotatableBonds> (1,267)
3

$$$$
Tyloxapol.cdx
csChFnd80/05111810312D

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A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (1,268)
2364

>  <Formula> (1,268)
C51H80O6R5

>  <MolWeight> (1,268)
789.1773

>  <Item Name> (1,268)
Tyloxapol

>  <Catalog Number> (1,268)
S4578

>  <Synonyms> (1,268)
Triton WR1339

>  <Target> (1,268)
Others

>  <Form> (1,268)
Free Base

>  <URL> (1,268)
http://www.selleckchem.com/products/tyloxapol.html

>  <CAS Number> (1,268)
25301-02-4

>  <ALogP> (1,268)
16.58

>  <HBA_Count> (1,268)
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>  <HBD_Count> (1,268)
3

>  <Num_RotatableBonds> (1,268)
22

$$$$
Halothane.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,269)
2365

>  <Formula> (1,269)
C2HBrClF3

>  <MolWeight> (1,269)
197.3815496

>  <Item Name> (1,269)
Halothane

>  <Catalog Number> (1,269)
S4570

>  <Synonyms> (1,269)
Narcotane

>  <Target> (1,269)
Others

>  <Form> (1,269)
Free Base

>  <URL> (1,269)
http://www.selleckchem.com/products/halothane.html

>  <CAS Number> (1,269)
151-67-7

>  <ALogP> (1,269)
2.509

>  <HBA_Count> (1,269)
0

>  <HBD_Count> (1,269)
0

>  <Num_RotatableBonds> (1,269)
1

$$$$
Terpin (hydrate).cdx
csChFnd80/05111810312D

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    2.3882    2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,270)
2366

>  <Formula> (1,270)
C10H22O3

>  <MolWeight> (1,270)
190.27988

>  <Item Name> (1,270)
Terpin (hydrate)

>  <Catalog Number> (1,270)
S4577

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
Others

>  <Form> (1,270)
Free Base

>  <URL> (1,270)
http://www.selleckchem.com/products/terpin-hydrate.html

>  <CAS Number> (1,270)
2451-01-6

>  <ALogP> (1,270)
1.174

>  <HBA_Count> (1,270)
0

>  <HBD_Count> (1,270)
0

>  <Num_RotatableBonds> (1,270)
1

$$$$
Triacetin.cdx
csChFnd80/05111810312D

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    4.8497    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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    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,271)
2367

>  <Formula> (1,271)
C9H14O6

>  <MolWeight> (1,271)
218.20386

>  <Item Name> (1,271)
Triacetin

>  <Catalog Number> (1,271)
S4581

>  <Synonyms> (1,271)
Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (1,271)
Others

>  <Form> (1,271)
Free Base

>  <URL> (1,271)
http://www.selleckchem.com/products/triacetin.html

>  <CAS Number> (1,271)
102-76-1

>  <ALogP> (1,271)
-0.271

>  <HBA_Count> (1,271)
6

>  <HBD_Count> (1,271)
0

>  <Num_RotatableBonds> (1,271)
8

$$$$
Xylitol.cdx
csChFnd80/05111810312D

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    7.2746    1.4000    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
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    4.8497    0.0000    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
    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  2  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    2.1000    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  2  1  0  0  0  0
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  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  0  0  0  0
M  END
>  <Mol_ID> (1,272)
2368

>  <Formula> (1,272)
C5H12O5

>  <MolWeight> (1,272)
152.14578

>  <Item Name> (1,272)
Xylitol

>  <Catalog Number> (1,272)
S4546

>  <Synonyms> (1,272)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (1,272)
Others

>  <Form> (1,272)
Free Base

>  <URL> (1,272)
http://www.selleckchem.com/products/xylitol.html

>  <CAS Number> (1,272)
87-99-0

>  <ALogP> (1,272)
-2.43

>  <HBA_Count> (1,272)
0

>  <HBD_Count> (1,272)
5

>  <Num_RotatableBonds> (1,272)
4

$$$$
Urethane.cdx
csChFnd80/05111810312D

  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
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  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
2369

>  <Formula> (1,273)
C3H7NO2

>  <MolWeight> (1,273)
89.09318

>  <Item Name> (1,273)
Urethane

>  <Catalog Number> (1,273)
S4544

>  <Synonyms> (1,273)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (1,273)
Others

>  <Form> (1,273)
Free Base

>  <URL> (1,273)
http://www.selleckchem.com/products/urethane.html

>  <CAS Number> (1,273)
51-79-6

>  <ALogP> (1,273)
0.159

>  <HBA_Count> (1,273)
2

>  <HBD_Count> (1,273)
1

>  <Num_RotatableBonds> (1,273)
2

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/05111810312D

  8  8  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    4.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,274)
2374

>  <Formula> (1,274)
C7H8O

>  <MolWeight> (1,274)
108.13782

>  <Item Name> (1,274)
Benzyl alcohol

>  <Catalog Number> (1,274)
S4600

>  <Synonyms> (1,274)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (1,274)
Others

>  <Form> (1,274)
Free Base

>  <URL> (1,274)
http://www.selleckchem.com/products/benzyl-alcohol.html

>  <CAS Number> (1,274)
100-51-6

>  <ALogP> (1,274)
1.225

>  <HBA_Count> (1,274)
0

>  <HBD_Count> (1,274)
1

>  <Num_RotatableBonds> (1,274)
1

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/05111810312D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,275)
2375

>  <Formula> (1,275)
C14H12O2

>  <MolWeight> (1,275)
212.24388

>  <Item Name> (1,275)
Benzyl benzoate

>  <Catalog Number> (1,275)
S4599

>  <Synonyms> (1,275)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (1,275)
Others

>  <Form> (1,275)
Free Base

>  <URL> (1,275)
http://www.selleckchem.com/products/benzyl-benzoate.html

>  <CAS Number> (1,275)
120-51-4

>  <ALogP> (1,275)
3.268

>  <HBA_Count> (1,275)
2

>  <HBD_Count> (1,275)
0

>  <Num_RotatableBonds> (1,275)
4

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/05111810312D

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.6428    5.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6428    6.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,276)
2376

>  <Formula> (1,276)
C36H42ClN3O6

>  <MolWeight> (1,276)
648.18818

>  <Item Name> (1,276)
Lercanidipine (hydrochloride)

>  <Catalog Number> (1,276)
S4597

>  <Synonyms> (1,276)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (1,276)
Calcium Channel

>  <Form> (1,276)
hydrochloride

>  <URL> (1,276)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

>  <CAS Number> (1,276)
132866-11-6

>  <ALogP> (1,276)
6.514

>  <HBA_Count> (1,276)
4

>  <HBD_Count> (1,276)
1

>  <Num_RotatableBonds> (1,276)
14

$$$$
S4596 Cefixime.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,277)
2377

>  <Formula> (1,277)
C16H15N5O7S2

>  <MolWeight> (1,277)
453.4496

>  <Item Name> (1,277)
Cefixime

>  <Catalog Number> (1,277)
S4596

>  <Synonyms> (1,277)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (1,277)
Antifection

>  <Form> (1,277)
Free Base

>  <URL> (1,277)
http://www.selleckchem.com/products/cefixime.html

>  <CAS Number> (1,277)
79350-37-1

>  <ALogP> (1,277)
-0.651

>  <HBA_Count> (1,277)
7

>  <HBD_Count> (1,277)
2

>  <Num_RotatableBonds> (1,277)
8

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,278)
2378

>  <Formula> (1,278)
C14H13N8NaO4S3

>  <MolWeight> (1,278)
476.48899

>  <Item Name> (1,278)
Cefazolin Sodium

>  <Catalog Number> (1,278)
S4595

>  <Synonyms> (1,278)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (1,278)
Antifection

>  <Form> (1,278)
Free Base

>  <URL> (1,278)
http://www.selleckchem.com/products/cefazolin-sodium.html

>  <CAS Number> (1,278)
27164-46-1

>  <ALogP> (1,278)
-2.807

>  <HBA_Count> (1,278)
7

>  <HBD_Count> (1,278)
1

>  <Num_RotatableBonds> (1,278)
7

$$$$
S4591 Nitroxoline.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,279)
2379

>  <Formula> (1,279)
C9H6N2O3

>  <MolWeight> (1,279)
190.15554

>  <Item Name> (1,279)
Nitroxoline

>  <Catalog Number> (1,279)
S4591

>  <Synonyms> (1,279)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (1,279)
Topoisomerase

>  <Form> (1,279)
Free Base

>  <URL> (1,279)
http://www.selleckchem.com/products/nitroxoline.html

>  <CAS Number> (1,279)
4008-48-4

>  <ALogP> (1,279)
1.668

>  <HBA_Count> (1,279)
1

>  <HBD_Count> (1,279)
1

>  <Num_RotatableBonds> (1,279)
1

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,280)
2380

>  <Formula> (1,280)
C13H13N3O5S2

>  <MolWeight> (1,280)
355.38942

>  <Item Name> (1,280)
Succinylsulfathiazole

>  <Catalog Number> (1,280)
S4585

>  <Synonyms> (1,280)
Succinylsulphathiazole

>  <Target> (1,280)
Antifection

>  <Form> (1,280)
Free Base

>  <URL> (1,280)
http://www.selleckchem.com/products/succinylsulfathiazole.html

>  <CAS Number> (1,280)
116-43-8

>  <ALogP> (1,280)
0.28

>  <HBA_Count> (1,280)
5

>  <HBD_Count> (1,280)
2

>  <Num_RotatableBonds> (1,280)
7

$$$$
S4584 Butylparaben.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,281)
2381

>  <Formula> (1,281)
C11H14O3

>  <MolWeight> (1,281)
194.22706

>  <Item Name> (1,281)
Butylparaben

>  <Catalog Number> (1,281)
S4584

>  <Synonyms> (1,281)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (1,281)
Antifection

>  <Form> (1,281)
Free Base

>  <URL> (1,281)
http://www.selleckchem.com/products/butylparaben.html

>  <CAS Number> (1,281)
94-26-8

>  <ALogP> (1,281)
2.772

>  <HBA_Count> (1,281)
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>  <HBD_Count> (1,281)
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5

$$$$
S4583 Butamben.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,282)
2382

>  <Formula> (1,282)
C11H15NO2

>  <MolWeight> (1,282)
193.2423

>  <Item Name> (1,282)
Butamben

>  <Catalog Number> (1,282)
S4583

>  <Synonyms> (1,282)
Butyl 4-aminobenzoate

>  <Target> (1,282)
Others

>  <Form> (1,282)
Free Base

>  <URL> (1,282)
http://www.selleckchem.com/products/butamben.html

>  <CAS Number> (1,282)
94-25-7

>  <ALogP> (1,282)
2.267

>  <HBA_Count> (1,282)
2

>  <HBD_Count> (1,282)
1

>  <Num_RotatableBonds> (1,282)
5

$$$$
S4580 Hydroquinone.cdx
csChFnd80/05111810312D

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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,283)
2383

>  <Formula> (1,283)
C6H6O2

>  <MolWeight> (1,283)
110.11064

>  <Item Name> (1,283)
Hydroquinone

>  <Catalog Number> (1,283)
S4580

>  <Synonyms> (1,283)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (1,283)
ROS

>  <Form> (1,283)
Free Base

>  <URL> (1,283)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (1,283)
123-31-9

>  <ALogP> (1,283)
1.346

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0

>  <HBD_Count> (1,283)
2

>  <Num_RotatableBonds> (1,283)
0

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,284)
2384

>  <Formula> (1,284)
C13H12N2O3S

>  <MolWeight> (1,284)
276.31098

>  <Item Name> (1,284)
Sulfabenzamide

>  <Catalog Number> (1,284)
S4576

>  <Synonyms> (1,284)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (1,284)
Antifection

>  <Form> (1,284)
Free Base

>  <URL> (1,284)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (1,284)
127-71-9

>  <ALogP> (1,284)
1.442

>  <HBA_Count> (1,284)
3

>  <HBD_Count> (1,284)
2

>  <Num_RotatableBonds> (1,284)
3

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/05111810312D

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    2.4173    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,285)
2385

>  <Formula> (1,285)
C7H9ClN2O

>  <MolWeight> (1,285)
172.61216

>  <Item Name> (1,285)
Pralidoxime (chloride)

>  <Catalog Number> (1,285)
S4575

>  <Synonyms> (1,285)
2-PAM (chloride)

>  <Target> (1,285)
AChR

>  <Form> (1,285)
Free Base

>  <URL> (1,285)
http://www.selleckchem.com/products/pralidoxime-chloride.html

>  <CAS Number> (1,285)
51-15-0

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-1.122

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0

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1

$$$$
Cefuroxime sodium.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,286)
2386

>  <Formula> (1,286)
C16H15N4NaO8S

>  <MolWeight> (1,286)
446.36707

>  <Item Name> (1,286)
Cefuroxime sodium

>  <Catalog Number> (1,286)
S4620

>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
Antifection

>  <Form> (1,286)
Free Base

>  <URL> (1,286)
http://www.selleckchem.com/products/cefuroxime-sodium.html

>  <CAS Number> (1,286)
56238-63-2

>  <ALogP> (1,286)
-1.877

>  <HBA_Count> (1,286)
7

>  <HBD_Count> (1,286)
2

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8

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,287)
2387

>  <Formula> (1,287)
C20H27ClN2O4

>  <MolWeight> (1,287)
394.89238

>  <Item Name> (1,287)
Itopride hydrochloride

>  <Catalog Number> (1,287)
S4619

>  <Synonyms> (1,287)
Ganaton, HSR803

>  <Target> (1,287)
AChR

>  <Form> (1,287)
hydrochloride

>  <URL> (1,287)
http://www.selleckchem.com/products/itopride-hydrochloride.html

>  <CAS Number> (1,287)
122892-31-3

>  <ALogP> (1,287)
3.093

>  <HBA_Count> (1,287)
4

>  <HBD_Count> (1,287)
1

>  <Num_RotatableBonds> (1,287)
9

$$$$
S4574 Piperazine.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,288)
2388

>  <Formula> (1,288)
C4H10N2

>  <MolWeight> (1,288)
86.1356

>  <Item Name> (1,288)
Piperazine

>  <Catalog Number> (1,288)
S4574

>  <Synonyms> (1,288)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (1,288)
GABA Receptor

>  <Form> (1,288)
Free Base

>  <URL> (1,288)
http://www.selleckchem.com/products/piperazine.html

>  <CAS Number> (1,288)
110-85-0

>  <ALogP> (1,288)
-0.795

>  <HBA_Count> (1,288)
0

>  <HBD_Count> (1,288)
2

>  <Num_RotatableBonds> (1,288)
0

$$$$
Sisomicin sulfate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,289)
2389

>  <Formula> (1,289)
C38H84N10O34S5

>  <MolWeight> (1,289)
1385.44516

>  <Item Name> (1,289)
Sisomicin sulfate

>  <Catalog Number> (1,289)
S4540

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
Antifectio

>  <Form> (1,289)
Free Base

>  <URL> (1,289)
http://www.selleckchem.com/products/sisomicin-sulfate.html

>  <CAS Number> (1,289)
53179-09-2

>  <ALogP> (1,289)
-12.405

>  <HBA_Count> (1,289)
8

>  <HBD_Count> (1,289)
14

>  <Num_RotatableBonds> (1,289)
12

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,290)
2390

>  <Formula> (1,290)
C20H28Cl3N3O3

>  <MolWeight> (1,290)
464.81362

>  <Item Name> (1,290)
Amodiaquin (dihydrochloride dihydrate)

>  <Catalog Number> (1,290)
S4589

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Transferase,Histone 

>  <Form> (1,290)
dihydrochloride dihydrate

>  <URL> (1,290)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

>  <CAS Number> (1,290)
6398-98-7

>  <ALogP> (1,290)
5.109

>  <HBA_Count> (1,290)
1

>  <HBD_Count> (1,290)
2

>  <Num_RotatableBonds> (1,290)
6

$$$$
S4625 Alcaftadine.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,291)
2392

>  <Formula> (1,291)
C19H21N3O

>  <MolWeight> (1,291)
307.38954

>  <Item Name> (1,291)
Alcaftadine

>  <Catalog Number> (1,291)
S4625

>  <Synonyms> (1,291)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (1,291)
Histamine Receptor

>  <Form> (1,291)
Free Base

>  <URL> (1,291)
http://www.selleckchem.com/products/alcaftadine.html

>  <CAS Number> (1,291)
147084-10-4

>  <ALogP> (1,291)
2.831

>  <HBA_Count> (1,291)
2

>  <HBD_Count> (1,291)
0

>  <Num_RotatableBonds> (1,291)
1

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,292)
2393

>  <Formula> (1,292)
C13H6Cl6O2

>  <MolWeight> (1,292)
406.90354

>  <Item Name> (1,292)
Hexachlorophene

>  <Catalog Number> (1,292)
S4632

>  <Synonyms> (1,292)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (1,292)
Potassium Channel

>  <Form> (1,292)
Free Base

>  <URL> (1,292)
http://www.selleckchem.com/products/hexachlorophene.html

>  <CAS Number> (1,292)
70-30-4

>  <ALogP> (1,292)
7.307

>  <HBA_Count> (1,292)
0

>  <HBD_Count> (1,292)
2

>  <Num_RotatableBonds> (1,292)
2

$$$$
S4630 Diazoxide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,293)
2394

>  <Formula> (1,293)
C8H7ClN2O2S

>  <MolWeight> (1,293)
230.67138

>  <Item Name> (1,293)
Diazoxide

>  <Catalog Number> (1,293)
S4630

>  <Synonyms> (1,293)
Sch-6783, SRG-95213, Proglycem

>  <Target> (1,293)
Potassium Channel

>  <Form> (1,293)
Free Base

>  <URL> (1,293)
http://www.selleckchem.com/products/diazoxide.html

>  <CAS Number> (1,293)
364-98-7

>  <ALogP> (1,293)
1.196

>  <HBA_Count> (1,293)
3

>  <HBD_Count> (1,293)
1

>  <Num_RotatableBonds> (1,293)
0

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,294)
2395

>  <Formula> (1,294)
C23H21ClO3

>  <MolWeight> (1,294)
380.86404

>  <Item Name> (1,294)
Chlorotrianisene

>  <Catalog Number> (1,294)
S4629

>  <Synonyms> (1,294)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (1,294)
Estrogen/progestogen Receptor

>  <Form> (1,294)
Free Base

>  <URL> (1,294)
http://www.selleckchem.com/products/chlorotrianisene.html

>  <CAS Number> (1,294)
569-57-3

>  <ALogP> (1,294)
5.614

>  <HBA_Count> (1,294)
3

>  <HBD_Count> (1,294)
0

>  <Num_RotatableBonds> (1,294)
6

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,295)
2396

>  <Formula> (1,295)
C23H20N2O3S

>  <MolWeight> (1,295)
404.4815

>  <Item Name> (1,295)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (1,295)
S4628

>  <Synonyms> (1,295)
G-28315, NSC 75925

>  <Target> (1,295)
COX

>  <Form> (1,295)
Free Base

>  <URL> (1,295)
http://www.selleckchem.com/products/sulfinpyrazone.html

>  <CAS Number> (1,295)
57-96-5

>  <ALogP> (1,295)
3.434

>  <HBA_Count> (1,295)
3

>  <HBD_Count> (1,295)
0

>  <Num_RotatableBonds> (1,295)
6

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/05111810312D

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    0.0000    0.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,296)
2397

>  <Formula> (1,296)
C7H11NO2

>  <MolWeight> (1,296)
141.16774

>  <Item Name> (1,296)
Ethosuximide

>  <Catalog Number> (1,296)
S4626

>  <Synonyms> (1,296)
N/A

>  <Target> (1,296)
Calcium Channel

>  <Form> (1,296)
Free Base

>  <URL> (1,296)
http://www.selleckchem.com/products/ethosuximide.html

>  <CAS Number> (1,296)
77-67-8

>  <ALogP> (1,296)
0.543

>  <HBA_Count> (1,296)
2

>  <HBD_Count> (1,296)
1

>  <Num_RotatableBonds> (1,296)
1

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/05111810312D

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    3.6362    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    5.4602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0906    5.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091    7.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    8.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    8.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6484    7.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,297)
2398

>  <Formula> (1,297)
C17H20ClNO6S

>  <MolWeight> (1,297)
401.8618

>  <Item Name> (1,297)
Fenoldopam (mesylate)

>  <Catalog Number> (1,297)
S4618

>  <Synonyms> (1,297)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (1,297)
Dopamine Receptor

>  <Form> (1,297)
mesylate

>  <URL> (1,297)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (1,297)
67227-57-0

>  <ALogP> (1,297)
2.639

>  <HBA_Count> (1,297)
0

>  <HBD_Count> (1,297)
4

>  <Num_RotatableBonds> (1,297)
1

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/05111810312D

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    6.3000    5.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,298)
2399

>  <Formula> (1,298)
C18H28BrNO2

>  <MolWeight> (1,298)
370.32442

>  <Item Name> (1,298)
Dextromethorphan (hydrobromide hydrate)

>  <Catalog Number> (1,298)
S4617

>  <Synonyms> (1,298)
Dextromethorphan hydrobromide monohydrate

>  <Target> (1,298)
AChR

>  <Form> (1,298)
hydrobromide

>  <URL> (1,298)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

>  <CAS Number> (1,298)
6700-34-1

>  <ALogP> (1,298)
3.958

>  <HBA_Count> (1,298)
1

>  <HBD_Count> (1,298)
0

>  <Num_RotatableBonds> (1,298)
1

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,299)
2402

>  <Formula> (1,299)
C6H15ClF2N2O3

>  <MolWeight> (1,299)
236.6447064

>  <Item Name> (1,299)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (1,299)
S4582

>  <Synonyms> (1,299)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (1,299)
Decarboxylase

>  <Form> (1,299)
hydrochloride hydrate

>  <URL> (1,299)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (1,299)
96020-91-6

>  <ALogP> (1,299)
-3.046

>  <HBA_Count> (1,299)
1

>  <HBD_Count> (1,299)
2

>  <Num_RotatableBonds> (1,299)
5

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/05111810312D

 31 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,300)
2403

>  <Formula> (1,300)
C25H27N3O2S

>  <MolWeight> (1,300)
433.56578

>  <Item Name> (1,300)
Brexpiprazole

>  <Catalog Number> (1,300)
S4639

>  <Synonyms> (1,300)
OPC-34712, OPC 34712, OPC34712

>  <Target> (1,300)
Dopamine Receptor

>  <Form> (1,300)
Free Base

>  <URL> (1,300)
http://www.selleckchem.com/products/brexpiprazole.html

>  <CAS Number> (1,300)
913611-97-9

>  <ALogP> (1,300)
4.508

>  <HBA_Count> (1,300)
2

>  <HBD_Count> (1,300)
1

>  <Num_RotatableBonds> (1,300)
7

$$$$
S4640 Lesinurad.cdx
csChFnd80/05111810312D

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  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,301)
2404

>  <Formula> (1,301)
C17H14BrN3O2S

>  <MolWeight> (1,301)
404.28096

>  <Item Name> (1,301)
Lesinurad

>  <Catalog Number> (1,301)
S4640

>  <Synonyms> (1,301)
RDEA 594, RDEA-594, RDEA594

>  <Target> (1,301)
Others

>  <Form> (1,301)
Free Base

>  <URL> (1,301)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (1,301)
878672-00-5

>  <ALogP> (1,301)
4.257

>  <HBA_Count> (1,301)
3

>  <HBD_Count> (1,301)
0

>  <Num_RotatableBonds> (1,301)
5

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/05111810312D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9188    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3603    1.0706    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    2.6748    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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A   23
?1.5H2O?
M  END
>  <Mol_ID> (1,302)
2405

>  <Formula> (1,302)
C21H22ClNR

>  <MolWeight> (1,302)
323.85908

>  <Item Name> (1,302)
Cyproheptadine hydrochloride

>  <Catalog Number> (1,302)
S4635

>  <Synonyms> (1,302)
Periactin hydrochloride, Peritol

>  <Target> (1,302)
5-HT Receptor

>  <Form> (1,302)
Hydrochloride Sesquihydrate

>  <URL> (1,302)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

>  <CAS Number> (1,302)
41354-29-4

>  <ALogP> (1,302)
5.478

>  <HBA_Count> (1,302)
0

>  <HBD_Count> (1,302)
0

>  <Num_RotatableBonds> (1,302)
0

$$$$
S4612 Dapson.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,303)
2406

>  <Formula> (1,303)
C12H12N2O2S

>  <MolWeight> (1,303)
248.30088

>  <Item Name> (1,303)
Dapson

>  <Catalog Number> (1,303)
S4612

>  <Synonyms> (1,303)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone,

>  <Target> (1,303)
Antifection

>  <Form> (1,303)
Free Base

>  <URL> (1,303)
http://www.selleckchem.com/products/dapson.html

>  <CAS Number> (1,303)
80-08-0

>  <ALogP> (1,303)
1.439

>  <HBA_Count> (1,303)
2

>  <HBD_Count> (1,303)
2

>  <Num_RotatableBonds> (1,303)
2

$$$$
S4610 Mebendazole.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,304)
2407

>  <Formula> (1,304)
C16H13N3O3

>  <MolWeight> (1,304)
295.29272

>  <Item Name> (1,304)
Mebendazole

>  <Catalog Number> (1,304)
S4610

>  <Synonyms> (1,304)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (1,304)
Antifection

>  <Form> (1,304)
Free Base

>  <URL> (1,304)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (1,304)
31431-39-7

>  <ALogP> (1,304)
3.055

>  <HBA_Count> (1,304)
4

>  <HBD_Count> (1,304)
2

>  <Num_RotatableBonds> (1,304)
4

$$$$
S4605 Folic acid.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,305)
2408

>  <Formula> (1,305)
C19H19N7O6

>  <MolWeight> (1,305)
441.39746

>  <Item Name> (1,305)
Folic acid

>  <Catalog Number> (1,305)
S4605

>  <Synonyms> (1,305)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,305)
Vitamin

>  <Form> (1,305)
Free Base

>  <URL> (1,305)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (1,305)
59-30-3

>  <ALogP> (1,305)
-0.232

>  <HBA_Count> (1,305)
7

>  <HBD_Count> (1,305)
4

>  <Num_RotatableBonds> (1,305)
9

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/05111810312D

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    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   27
0.5H2O
M  END
>  <Mol_ID> (1,306)
2409

>  <Formula> (1,306)
C18H20FN3O4R

>  <MolWeight> (1,306)
361.3675032

>  <Item Name> (1,306)
Levofloxacin hydrate

>  <Catalog Number> (1,306)
S4604

>  <Synonyms> (1,306)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate,

>  <Target> (1,306)
Topoisomerase

>  <Form> (1,306)
hydrate

>  <URL> (1,306)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

>  <CAS Number> (1,306)
138199-71-0

>  <ALogP> (1,306)
-0.64

>  <HBA_Count> (1,306)
3

>  <HBD_Count> (1,306)
0

>  <Num_RotatableBonds> (1,306)
2

$$$$
S4603 Gallic acid.cdx
csChFnd80/05111810312D

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    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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 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    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
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  5 10  1  0  0  0  0
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  6  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,307)
2410

>  <Formula> (1,307)
C7H6O5

>  <MolWeight> (1,307)
170.11954

>  <Item Name> (1,307)
Gallic acid

>  <Catalog Number> (1,307)
S4603

>  <Synonyms> (1,307)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (1,307)
ROS

>  <Form> (1,307)
Free Base

>  <URL> (1,307)
http://www.selleckchem.com/products/gallic-acid.html

>  <CAS Number> (1,307)
149-91-7

>  <ALogP> (1,307)
0.733

>  <HBA_Count> (1,307)
1

>  <HBD_Count> (1,307)
3

>  <Num_RotatableBonds> (1,307)
1

$$$$
S4609 Diflunisal.cdx
csChFnd80/05111810312D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,308)
2411

>  <Formula> (1,308)
C13H8F2O3

>  <MolWeight> (1,308)
250.1976264

>  <Item Name> (1,308)
Diflunisal

>  <Catalog Number> (1,308)
S4609

>  <Synonyms> (1,308)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (1,308)
COX

>  <Form> (1,308)
Free Base

>  <URL> (1,308)
http://www.selleckchem.com/products/diflunisal.html

>  <CAS Number> (1,308)
22494-42-4

>  <ALogP> (1,308)
3.147

>  <HBA_Count> (1,308)
1

>  <HBD_Count> (1,308)
1

>  <Num_RotatableBonds> (1,308)
2

$$$$
S4638 Desogestrel.cdx
csChFnd80/05111810312D

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    6.0611    4.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.4034    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,309)
2412

>  <Formula> (1,309)
C22H30O

>  <MolWeight> (1,309)
310.473

>  <Item Name> (1,309)
Desogestrel

>  <Catalog Number> (1,309)
S4638

>  <Synonyms> (1,309)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (1,309)
Estrogen/progestogen Receptor

>  <Form> (1,309)
Free Base

>  <URL> (1,309)
http://www.selleckchem.com/products/desogestrel.html

>  <CAS Number> (1,309)
54024-22-5

>  <ALogP> (1,309)
5.828

>  <HBA_Count> (1,309)
0

>  <HBD_Count> (1,309)
0

>  <Num_RotatableBonds> (1,309)
1

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/05111810312D

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>  <Formula> (1,310)
C26H26N6O2S

>  <MolWeight> (1,310)
486.58864

>  <Item Name> (1,310)
Olmutinib (HM61713, BI 1482694)

>  <Catalog Number> (1,310)
S8294

>  <Synonyms> (1,310)
BI 1482694, HM61713, HM71224

>  <Target> (1,310)
EGFR

>  <Form> (1,310)
Free Base

>  <URL> (1,310)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

>  <CAS Number> (1,310)
1353550-13-6

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$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,311)
2416

>  <Formula> (1,311)
C21H28BrNO3

>  <MolWeight> (1,311)
422.35592

>  <Item Name> (1,311)
5,5-Dimethyloxazolidine-2,4-dione

>  <Catalog Number> (1,311)
S4624

>  <Synonyms> (1,311)
Dimethadione, Dimethyloxazolidinedione, Dimethadion

>  <Target> (1,311)
Others

>  <Form> (1,311)
bromide

>  <URL> (1,311)
http://www.selleckchem.com/products/5-5-dimethyloxazolidine-2-4-dione.html

>  <CAS Number> (1,311)
3166-62-9

>  <ALogP> (1,311)
-0.322

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9

$$$$
S4656 Parecoxib.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,312)
2417

>  <Formula> (1,312)
C19H18N2O4S

>  <MolWeight> (1,312)
370.42222

>  <Item Name> (1,312)
Parecoxib

>  <Catalog Number> (1,312)
S4656

>  <Synonyms> (1,312)
SC-69124, Valus-P, Vorth-P

>  <Target> (1,312)
COX

>  <Form> (1,312)
Free Base

>  <URL> (1,312)
http://www.selleckchem.com/products/parecoxib.html

>  <CAS Number> (1,312)
198470-84-7

>  <ALogP> (1,312)
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$$$$
S4653 L-Ornithine.cdx
csChFnd80/05111810312D

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>  <Formula> (1,313)
C5H12N2O2

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L-Ornithine

>  <Catalog Number> (1,313)
S4653

>  <Synonyms> (1,313)
(S)-2,5-Diaminopentanoic acid

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Free Base

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http://www.selleckchem.com/products/l-ornithine.html

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70-26-8

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-3.697

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1

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2

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4

$$$$
S4652 Sulisobenzone.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,314)
2419

>  <Formula> (1,314)
C14H12O6S

>  <MolWeight> (1,314)
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>  <Item Name> (1,314)
Sulisobenzone

>  <Catalog Number> (1,314)
S4652

>  <Synonyms> (1,314)
Benzophenone-4, Sungard

>  <Target> (1,314)
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>  <Form> (1,314)
Free Base

>  <URL> (1,314)
http://www.selleckchem.com/products/sulisobenzone.html

>  <CAS Number> (1,314)
4065-45-6

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$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,315)
2420

>  <Formula> (1,315)
C32H35ClN18O10S6

>  <MolWeight> (1,315)
1059.5779

>  <Item Name> (1,315)
Cefmenoxime hydrochloride

>  <Catalog Number> (1,315)
S4647

>  <Synonyms> (1,315)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (1,315)
Antifection

>  <Form> (1,315)
hydrochloride

>  <URL> (1,315)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

>  <CAS Number> (1,315)
75738-58-8

>  <ALogP> (1,315)
-1.031

>  <HBA_Count> (1,315)
18

>  <HBD_Count> (1,315)
4

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16

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,316)
2421

>  <Formula> (1,316)
C20H37NaO7S

>  <MolWeight> (1,316)
444.55835

>  <Item Name> (1,316)
Docusate Sodium

>  <Catalog Number> (1,316)
S4588

>  <Synonyms> (1,316)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (1,316)
Opioid Receptor

>  <Form> (1,316)
sodium salt

>  <URL> (1,316)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (1,316)
577-11-7

>  <ALogP> (1,316)
3.172

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4

>  <HBD_Count> (1,316)
0

>  <Num_RotatableBonds> (1,316)
18

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/05111810312D

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    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,317)
2422

>  <Formula> (1,317)
C4H6N2

>  <MolWeight> (1,317)
82.10384

>  <Item Name> (1,317)
Fomepizole (Antizol)

>  <Catalog Number> (1,317)
S1717

>  <Synonyms> (1,317)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (1,317)
5-alpha Reductase

>  <Form> (1,317)
Free Base

>  <URL> (1,317)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (1,317)
7554-65-6

>  <ALogP> (1,317)
0.76

>  <HBA_Count> (1,317)
1

>  <HBD_Count> (1,317)
1

>  <Num_RotatableBonds> (1,317)
0

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/05111810312D

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    3.9398    2.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,318)
2423

>  <Formula> (1,318)
C17H16N2O3

>  <MolWeight> (1,318)
296.32054

>  <Item Name> (1,318)
Eslicarbazepine Acetate

>  <Catalog Number> (1,318)
S4657

>  <Synonyms> (1,318)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (1,318)
Others

>  <Form> (1,318)
Free Base

>  <URL> (1,318)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

>  <CAS Number> (1,318)
236395-14-5

>  <ALogP> (1,318)
2.4

>  <HBA_Count> (1,318)
3

>  <HBD_Count> (1,318)
1

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2

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,319)
2424

>  <Formula> (1,319)
C14H17ClN2

>  <MolWeight> (1,319)
248.75118

>  <Item Name> (1,319)
Atipamezole hydrochloride

>  <Catalog Number> (1,319)
S4649

>  <Synonyms> (1,319)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (1,319)
Adrenergic Receptor

>  <Form> (1,319)
hydrochloride

>  <URL> (1,319)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

>  <CAS Number> (1,319)
104075-48-1

>  <ALogP> (1,319)
3.531

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1

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1

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2

$$$$
S4645 Armodafinil.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,320)
2425

>  <Formula> (1,320)
C15H15NO2S

>  <MolWeight> (1,320)
273.3501

>  <Item Name> (1,320)
Armodafinil

>  <Catalog Number> (1,320)
S4645

>  <Synonyms> (1,320)
CEP-10953, CRL 40982, Armodafinil

>  <Target> (1,320)
GABA Receptor

>  <Form> (1,320)
Free Base

>  <URL> (1,320)
http://www.selleckchem.com/products/armodafinil.html

>  <CAS Number> (1,320)
112111-43-0

>  <ALogP> (1,320)
1.733

>  <HBA_Count> (1,320)
2

>  <HBD_Count> (1,320)
1

>  <Num_RotatableBonds> (1,320)
5

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,321)
2426

>  <Formula> (1,321)
C17H16FN6O6P

>  <MolWeight> (1,321)
450.3177042

>  <Item Name> (1,321)
Tedizolid Phosphate

>  <Catalog Number> (1,321)
S4641

>  <Synonyms> (1,321)
TR-701FA

>  <Target> (1,321)
Antifection

>  <Form> (1,321)
Free Base

>  <URL> (1,321)
http://www.selleckchem.com/products/tedizolid-phosphate.html

>  <CAS Number> (1,321)
856867-55-5

>  <ALogP> (1,321)
1.712

>  <HBA_Count> (1,321)
7

>  <HBD_Count> (1,321)
0

>  <Num_RotatableBonds> (1,321)
6

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,322)
2427

>  <Formula> (1,322)
C10H9N4NaO2S

>  <MolWeight> (1,322)
272.25883

>  <Item Name> (1,322)
Sodium sulfadiazine

>  <Catalog Number> (1,322)
S4634

>  <Synonyms> (1,322)
Sulfadiazin-natrium

>  <Target> (1,322)
Antifection

>  <Form> (1,322)
Sodium salt

>  <URL> (1,322)
http://www.selleckchem.com/products/sodium-sulfadiazine.html

>  <CAS Number> (1,322)
547-32-0

>  <ALogP> (1,322)
0.417

>  <HBA_Count> (1,322)
4

>  <HBD_Count> (1,322)
1

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3

$$$$
S4606 Glutathione.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,323)
2428

>  <Formula> (1,323)
C10H17N3O6S

>  <MolWeight> (1,323)
307.32348

>  <Item Name> (1,323)
Glutathione

>  <Catalog Number> (1,323)
S4606

>  <Synonyms> (1,323)
Isethion, Glutathion, Tathion

>  <Target> (1,323)
Others

>  <Form> (1,323)
Free Base

>  <URL> (1,323)
http://www.selleckchem.com/products/glutathione.html

>  <CAS Number> (1,323)
70-18-8

>  <ALogP> (1,323)
-4.772

>  <HBA_Count> (1,323)
4

>  <HBD_Count> (1,323)
3

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9

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,324)
2429

>  <Formula> (1,324)
C2H5NO2

>  <MolWeight> (1,324)
75.0666

>  <Item Name> (1,324)
Acetohydroxamic acid

>  <Catalog Number> (1,324)
S4602

>  <Synonyms> (1,324)
N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

>  <Target> (1,324)
Antifection

>  <Form> (1,324)
Free Base

>  <URL> (1,324)
http://www.selleckchem.com/products/acetohydroxamic-acid.html

>  <CAS Number> (1,324)
546-88-3

>  <ALogP> (1,324)
-0.82

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1

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0

$$$$
Triclosan.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,325)
2430

>  <Formula> (1,325)
C12H7Cl3O2

>  <MolWeight> (1,325)
289.54178

>  <Item Name> (1,325)
Triclosan

>  <Catalog Number> (1,325)
S4541

>  <Synonyms> (1,325)
Irgasan, Cloxifenolum

>  <Target> (1,325)
Antifection

>  <Form> (1,325)
Free Base

>  <URL> (1,325)
http://www.selleckchem.com/products/triclosan.html

>  <CAS Number> (1,325)
3380-34-5

>  <ALogP> (1,325)
5.141

>  <HBA_Count> (1,325)
1

>  <HBD_Count> (1,325)
1

>  <Num_RotatableBonds> (1,325)
2

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,326)
2435

>  <Formula> (1,326)
C24H34O5

>  <MolWeight> (1,326)
402.52376

>  <Item Name> (1,326)
Dehydrocholic acid

>  <Catalog Number> (1,326)
S4562

>  <Synonyms> (1,326)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (1,326)
Others

>  <Form> (1,326)
Free Base

>  <URL> (1,326)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (1,326)
81-23-2

>  <ALogP> (1,326)
2.784

>  <HBA_Count> (1,326)
4

>  <HBD_Count> (1,326)
0

>  <Num_RotatableBonds> (1,326)
4

$$$$
S4550 Azelaic acid.cdx
csChFnd80/05111810312D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
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M  END
>  <Mol_ID> (1,327)
2436

>  <Formula> (1,327)
C9H16O4

>  <MolWeight> (1,327)
188.22094

>  <Item Name> (1,327)
Azelaic acid

>  <Catalog Number> (1,327)
S4550

>  <Synonyms> (1,327)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (1,327)
Antifection

>  <Form> (1,327)
Free Base

>  <URL> (1,327)
http://www.selleckchem.com/products/azelaic-acid.html

>  <CAS Number> (1,327)
123-99-9

>  <ALogP> (1,327)
1.921

>  <HBA_Count> (1,327)
2

>  <HBD_Count> (1,327)
0

>  <Num_RotatableBonds> (1,327)
8

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,328)
2437

>  <Formula> (1,328)
C14H12O4

>  <MolWeight> (1,328)
244.24268

>  <Item Name> (1,328)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Catalog Number> (1,328)
S4607

>  <Synonyms> (1,328)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (1,328)
Others

>  <Form> (1,328)
Free Base

>  <URL> (1,328)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

>  <CAS Number> (1,328)
131-53-3

>  <ALogP> (1,328)
2.733

>  <HBA_Count> (1,328)
2

>  <HBD_Count> (1,328)
2

>  <Num_RotatableBonds> (1,328)
3

$$$$
S4679 Terazosin.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,329)
2438

>  <Formula> (1,329)
C19H26ClN5O4

>  <MolWeight> (1,329)
423.89384

>  <Item Name> (1,329)
Terazosin HCl 

>  <Catalog Number> (1,329)
S4679

>  <Synonyms> (1,329)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (1,329)
Adrenergic Receptor

>  <Form> (1,329)
hydrochloride

>  <URL> (1,329)
http://www.selleckchem.com/products/terazosin.html

>  <CAS Number> (1,329)
63074-08-8

>  <ALogP> (1,329)
1.762

>  <HBA_Count> (1,329)
6

>  <HBD_Count> (1,329)
1

>  <Num_RotatableBonds> (1,329)
4

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/05111810312D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.7188    4.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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Hydroxyprogesterone caproate

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17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

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Estrogen/progestogen Receptor

>  <Form> (1,330)
Free Base

>  <URL> (1,330)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

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630-56-8

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$$$$
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csChFnd80/05111810312D

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>  <Item Name> (1,331)
Sildenafil

>  <Catalog Number> (1,331)
S4684

>  <Synonyms> (1,331)
Revatio, UK-92480, Viagra

>  <Target> (1,331)
PDE

>  <Form> (1,331)
Free Base

>  <URL> (1,331)
http://www.selleckchem.com/products/sildenafil.html

>  <CAS Number> (1,331)
139755-83-2

>  <ALogP> (1,331)
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7

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/05111810312D

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>  <Formula> (1,332)
C23H34N6O7S2

>  <MolWeight> (1,332)
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>  <Item Name> (1,332)
Sildenafil Mesylate

>  <Catalog Number> (1,332)
S4683

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
PDE

>  <Form> (1,332)
Mesylate

>  <URL> (1,332)
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>  <CAS Number> (1,332)
1308285-21-3

>  <ALogP> (1,332)
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$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/05111810312D

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Guanfacine Hydrochloride

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>  <Synonyms> (1,333)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

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5-HT Receptor

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hydrochloride

>  <URL> (1,333)
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29110-48-3

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3

$$$$
S4691 Oxybenzone.cdx
csChFnd80/05111810312D

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    7.3146    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    5.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299    2.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    1.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5423    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
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  7 12  2  0  0  0  0
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 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
2443

>  <Formula> (1,334)
C14H12O3

>  <MolWeight> (1,334)
228.24328

>  <Item Name> (1,334)
Oxybenzone

>  <Catalog Number> (1,334)
S4691

>  <Synonyms> (1,334)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (1,334)
Others

>  <Form> (1,334)
Free Base

>  <URL> (1,334)
http://www.selleckchem.com/products/oxybenzone.html

>  <CAS Number> (1,334)
131-57-7

>  <ALogP> (1,334)
2.975

>  <HBA_Count> (1,334)
2

>  <HBD_Count> (1,334)
1

>  <Num_RotatableBonds> (1,334)
3

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/05111810312D

 35 31  0  0  0  0  0  0  0  0999 V2000
   15.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1799    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3799    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2799    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7799    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1799    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2799    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5799    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4740    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.3823    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6799    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   28.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   28.2463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   18.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,335)
2444

>  <Formula> (1,335)
C20H29N2NaO11S

>  <MolWeight> (1,335)
528.50583

>  <Item Name> (1,335)
Sivelestat sodium

>  <Catalog Number> (1,335)
S4666

>  <Synonyms> (1,335)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (1,335)
Serine Protease

>  <Form> (1,335)
Sodium salt tetrahydrate

>  <URL> (1,335)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (1,335)
201677-61-4

>  <ALogP> (1,335)
0.018

>  <HBA_Count> (1,335)
5

>  <HBD_Count> (1,335)
2

>  <Num_RotatableBonds> (1,335)
9

$$$$
S4664 Molsidomine.cdx
csChFnd80/05111810312D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.2567    1.9958    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.5789    2.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    0.6270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8477    3.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6312    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0096    1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4387    0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713    4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9537    1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6737    2.3475    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.2258    3.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6922    1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    1.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,336)
2445

>  <Formula> (1,336)
C9H14N4O4

>  <MolWeight> (1,336)
242.23186

>  <Item Name> (1,336)
Molsidomine

>  <Catalog Number> (1,336)
S4664

>  <Synonyms> (1,336)
SIN-10, Corvaton, Morsydomine

>  <Target> (1,336)
Others

>  <Form> (1,336)
inner salt

>  <URL> (1,336)
http://www.selleckchem.com/products/molsidomine.html

>  <CAS Number> (1,336)
25717-80-0

>  <ALogP> (1,336)
0.42

>  <HBA_Count> (1,336)
5

>  <HBD_Count> (1,336)
0

>  <Num_RotatableBonds> (1,336)
4

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/05111810312D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4438    3.7042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6562    4.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    4.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    5.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9135    3.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5437    2.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438    1.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    6.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8969    4.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2480    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395    0.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5416    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    3.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5658    2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    4.9961    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  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  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,337)
2446

>  <Formula> (1,337)
C19H28BrNO3

>  <MolWeight> (1,337)
398.33452

>  <Item Name> (1,337)
Glycopyrrolate

>  <Catalog Number> (1,337)
S4660

>  <Synonyms> (1,337)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (1,337)
AChR

>  <Form> (1,337)
bromide

>  <URL> (1,337)
http://www.selleckchem.com/products/glycopyrrolate.html

>  <CAS Number> (1,337)
596-51-0

>  <ALogP> (1,337)
-0.961

>  <HBA_Count> (1,337)
2

>  <HBD_Count> (1,337)
0

>  <Num_RotatableBonds> (1,337)
5

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/05111810312D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8501    4.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    5.8354    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7893    6.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3761    7.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9421    5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0137    7.0401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7221    8.5625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3870    6.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    9.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7090    7.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834   10.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0398    3.7233    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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
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 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  6  0  0  0
 21 23  1  1  0  0  0
 23 25  1  0  0  0  0
 10 26  1  6  0  0  0
M  END
>  <Mol_ID> (1,338)
2447

>  <Formula> (1,338)
C20H26N2O2

>  <MolWeight> (1,338)
326.43264

>  <Item Name> (1,338)
Hydroquinidine

>  <Catalog Number> (1,338)
S4658

>  <Synonyms> (1,338)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (1,338)
Others

>  <Form> (1,338)
Free Base

>  <URL> (1,338)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (1,338)
1435-55-8

>  <ALogP> (1,338)
3.124

>  <HBA_Count> (1,338)
2

>  <HBD_Count> (1,338)
1

>  <Num_RotatableBonds> (1,338)
4

$$$$
S4655 Sulpiride.cdx
csChFnd80/05111810312D

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 20 22  1  0  0  0  0
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M  END
>  <Mol_ID> (1,339)
2448

>  <Formula> (1,339)
C15H23N3O4S

>  <MolWeight> (1,339)
341.42582

>  <Item Name> (1,339)
Sulpiride

>  <Catalog Number> (1,339)
S4655

>  <Synonyms> (1,339)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (1,339)
Dopamine Receptor

>  <Form> (1,339)
Free Base

>  <URL> (1,339)
http://www.selleckchem.com/products/sulpiride.html

>  <CAS Number> (1,339)
15676-16-1

>  <ALogP> (1,339)
0.704

>  <HBA_Count> (1,339)
4

>  <HBD_Count> (1,339)
2

>  <Num_RotatableBonds> (1,339)
6

$$$$
S4651 Etoricoxib.cdx
csChFnd80/05111810312D

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 14  6  2  0  0  0  0
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 19  7  2  0  0  0  0
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 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
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 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,340)
2449

>  <Formula> (1,340)
C18H15ClN2O2S

>  <MolWeight> (1,340)
358.8419

>  <Item Name> (1,340)
Etoricoxib

>  <Catalog Number> (1,340)
S4651

>  <Synonyms> (1,340)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (1,340)
COX

>  <Form> (1,340)
Free  Base

>  <URL> (1,340)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (1,340)
202409-33-4

>  <ALogP> (1,340)
3.467

>  <HBA_Count> (1,340)
4

>  <HBD_Count> (1,340)
0

>  <Num_RotatableBonds> (1,340)
3

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/05111810312D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8488    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6370    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    4.1954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2626    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,341)
2450

>  <Formula> (1,341)
C20H26N2O2

>  <MolWeight> (1,341)
326.43264

>  <Item Name> (1,341)
Dantrolene sodium hemiheptahydrate

>  <Catalog Number> (1,341)
S4648

>  <Synonyms> (1,341)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (1,341)
Calcium Channel

>  <Form> (1,341)
Sodium salt hemiheptahydrate

>  <URL> (1,341)
http://www.selleckchem.com/products/dantrolene-sodium.html

>  <CAS Number> (1,341)
24868-20-0

>  <ALogP> (1,341)
3.124

>  <HBA_Count> (1,341)
2

>  <HBD_Count> (1,341)
1

>  <Num_RotatableBonds> (1,341)
4

$$$$
S4646 Ciclesonide.cdx
csChFnd80/05111810312D

 43 48  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,342)
2451

>  <Formula> (1,342)
C32H44O7

>  <MolWeight> (1,342)
540.68756

>  <Item Name> (1,342)
Ciclesonide

>  <Catalog Number> (1,342)
S4646

>  <Synonyms> (1,342)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (1,342)
Others

>  <Form> (1,342)
Free Base

>  <URL> (1,342)
http://www.selleckchem.com/products/ciclesonide.html

>  <CAS Number> (1,342)
126544-47-6

>  <ALogP> (1,342)
4.696

>  <HBA_Count> (1,342)
6

>  <HBD_Count> (1,342)
1

>  <Num_RotatableBonds> (1,342)
6

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,343)
2452

>  <Formula> (1,343)
C20H21ClFNO3S

>  <MolWeight> (1,343)
409.9020432

>  <Item Name> (1,343)
Prasugrel Hydrochloride

>  <Catalog Number> (1,343)
S4637

>  <Synonyms> (1,343)
Prasugrel HCl, LY 640315

>  <Target> (1,343)
P2 Receptor

>  <Form> (1,343)
hydrochloride

>  <URL> (1,343)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

>  <CAS Number> (1,343)
389574-19-0

>  <ALogP> (1,343)
4.183

>  <HBA_Count> (1,343)
3

>  <HBD_Count> (1,343)
0

>  <Num_RotatableBonds> (1,343)
6

$$$$
S4695 D panthenol.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,344)
2454

>  <Formula> (1,344)
C9H19NO4

>  <MolWeight> (1,344)
205.25146

>  <Item Name> (1,344)
D panthenol

>  <Catalog Number> (1,344)
S4695

>  <Synonyms> (1,344)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,344)
Vitamin

>  <Form> (1,344)
Free Base

>  <URL> (1,344)
http://www.selleckchem.com/products/d-panthenol.html

>  <CAS Number> (1,344)
81-13-0

>  <ALogP> (1,344)
-1.266

>  <HBA_Count> (1,344)
1

>  <HBD_Count> (1,344)
4

>  <Num_RotatableBonds> (1,344)
6

$$$$
S4682 Loxoprofen.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,345)
2455

>  <Formula> (1,345)
C15H18O3

>  <MolWeight> (1,345)
246.30162

>  <Item Name> (1,345)
Loxoprofen

>  <Catalog Number> (1,345)
S4682

>  <Synonyms> (1,345)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (1,345)
COX

>  <Form> (1,345)
Free Base

>  <URL> (1,345)
http://www.selleckchem.com/products/loxoprofen.html

>  <CAS Number> (1,345)
68767-14-6

>  <ALogP> (1,345)
2.936

>  <HBA_Count> (1,345)
2

>  <HBD_Count> (1,345)
0

>  <Num_RotatableBonds> (1,345)
4

$$$$
S4680 Protirelin.cdx
csChFnd80/05111810312D

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    7.2454    4.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,346)
2456

>  <Formula> (1,346)
C16H22N6O4

>  <MolWeight> (1,346)
362.38368

>  <Item Name> (1,346)
Protirelin

>  <Catalog Number> (1,346)
S4680

>  <Synonyms> (1,346)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (1,346)
Others

>  <Form> (1,346)
Free Base

>  <URL> (1,346)
http://www.selleckchem.com/products/protirelin.html

>  <CAS Number> (1,346)
24305-27-9

>  <ALogP> (1,346)
-2.391

>  <HBA_Count> (1,346)
5

>  <HBD_Count> (1,346)
4

>  <Num_RotatableBonds> (1,346)
6

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/05111810312D

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    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,347)
2457

>  <Formula> (1,347)
C18H20N3NaO3S

>  <MolWeight> (1,347)
381.42447

>  <Item Name> (1,347)
Rebeprazole sodium

>  <Catalog Number> (1,347)
S4665

>  <Synonyms> (1,347)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (1,347)
Proton Pump

>  <Form> (1,347)
sodium salt

>  <URL> (1,347)
http://www.selleckchem.com/products/rebeprazole-sodium.html

>  <CAS Number> (1,347)
117976-90-6

>  <ALogP> (1,347)
2.47

>  <HBA_Count> (1,347)
5

>  <HBD_Count> (1,347)
0

>  <Num_RotatableBonds> (1,347)
8

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/05111810312D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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  4 11  1  0  0  0  0
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 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
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 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,348)
2458

>  <Formula> (1,348)
C31H47NaO6

>  <MolWeight> (1,348)
538.69105

>  <Item Name> (1,348)
Fusidate Sodium

>  <Catalog Number> (1,348)
S4663

>  <Synonyms> (1,348)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (1,348)
Antifection

>  <Form> (1,348)
sodium salt

>  <URL> (1,348)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (1,348)
751-94-0

>  <ALogP> (1,348)
3.623

>  <HBA_Count> (1,348)
2

>  <HBD_Count> (1,348)
2

>  <Num_RotatableBonds> (1,348)
6

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/05111810312D

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    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
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    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
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  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,349)
2459

>  <Formula> (1,349)
C9H5ClINO

>  <MolWeight> (1,349)
305.49957

>  <Item Name> (1,349)
Clioquinol

>  <Catalog Number> (1,349)
S4601

>  <Synonyms> (1,349)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (1,349)
Antifection

>  <Form> (1,349)
Free Base

>  <URL> (1,349)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (1,349)
130-26-7

>  <ALogP> (1,349)
3.016

>  <HBA_Count> (1,349)
1

>  <HBD_Count> (1,349)
1

>  <Num_RotatableBonds> (1,349)
0

$$$$
S4685 Efavirenz.cdx
csChFnd80/05111810312D

 21 23  0  0  0  0  0  0  0  0999 V2000
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  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
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  4  6  1  0  0  0  0
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 14  4  2  0  0  0  0
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 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
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 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
2460

>  <Formula> (1,350)
C14H9ClF3NO2

>  <MolWeight> (1,350)
315.6749696

>  <Item Name> (1,350)
Efavirenz

>  <Catalog Number> (1,350)
S4685

>  <Synonyms> (1,350)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (1,350)
Reverse Transcriptase

>  <Form> (1,350)
Free Base

>  <URL> (1,350)
http://www.selleckchem.com/products/efavirenz.html

>  <CAS Number> (1,350)
154598-52-4

>  <ALogP> (1,350)
4.381

>  <HBA_Count> (1,350)
2

>  <HBD_Count> (1,350)
1

>  <Num_RotatableBonds> (1,350)
3

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/05111810312D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,351)
2462

>  <Formula> (1,351)
C20H23ClN2O5

>  <MolWeight> (1,351)
406.86002

>  <Item Name> (1,351)
arbinoxaMine Maleate

>  <Catalog Number> (1,351)
S4696

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
Histamine Receptor

>  <Form> (1,351)
maleate

>  <URL> (1,351)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

>  <CAS Number> (1,351)
3505-38-2

>  <ALogP> (1,351)
0.224

>  <HBA_Count> (1,351)
4

>  <HBD_Count> (1,351)
0

>  <Num_RotatableBonds> (1,351)
8

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/05111810312D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,352)
2463

>  <Formula> (1,352)
C9H12ClNO2

>  <MolWeight> (1,352)
201.65008

>  <Item Name> (1,352)
Benzocaine hydrochloride

>  <Catalog Number> (1,352)
S4669

>  <Synonyms> (1,352)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (1,352)
Sodium Channel

>  <Form> (1,352)
hydrochloride

>  <URL> (1,352)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

>  <CAS Number> (1,352)
23239-88-5

>  <ALogP> (1,352)
1.669

>  <HBA_Count> (1,352)
2

>  <HBD_Count> (1,352)
1

>  <Num_RotatableBonds> (1,352)
3

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/05111810312D

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>  <Formula> (1,353)
C14H23ClN2O

>  <MolWeight> (1,353)
270.79822

>  <Item Name> (1,353)
Lidocaine hydrochloride

>  <Catalog Number> (1,353)
S4667

>  <Synonyms> (1,353)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (1,353)
Others

>  <Form> (1,353)
hydrochloride

>  <URL> (1,353)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

>  <CAS Number> (1,353)
73-78-9

>  <ALogP> (1,353)
3.008

>  <HBA_Count> (1,353)
1

>  <HBD_Count> (1,353)
1

>  <Num_RotatableBonds> (1,353)
5

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,354)
2465

>  <Formula> (1,354)
C19H27NO3

>  <MolWeight> (1,354)
317.42258

>  <Item Name> (1,354)
Tetrabenazine (Nitoman, Xenazine)

>  <Catalog Number> (1,354)
S1789

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
5-alpha Reductase

>  <Form> (1,354)
Free Base

>  <URL> (1,354)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

>  <CAS Number> (1,354)
58-46-8

>  <ALogP> (1,354)
3.365

>  <HBA_Count> (1,354)
3

>  <HBD_Count> (1,354)
0

>  <Num_RotatableBonds> (1,354)
4

$$$$
S4690 Vitamin E.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,355)
2466

>  <Formula> (1,355)
C29H50O2

>  <MolWeight> (1,355)
430.7061

>  <Item Name> (1,355)
Vitamin E

>  <Catalog Number> (1,355)
S4686

>  <Synonyms> (1,355)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,355)
COX,VEGFR

>  <Form> (1,355)
Free Base

>  <URL> (1,355)
http://www.selleckchem.com/products/vitamin-e.html

>  <CAS Number> (1,355)
59-02-9

>  <ALogP> (1,355)
10.44

>  <HBA_Count> (1,355)
1

>  <HBD_Count> (1,355)
1

>  <Num_RotatableBonds> (1,355)
12

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,356)
2467

>  <Formula> (1,356)
C24H40O4

>  <MolWeight> (1,356)
392.572

>  <Item Name> (1,356)
Deoxycholic acid

>  <Catalog Number> (1,356)
S4689

>  <Synonyms> (1,356)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (1,356)
Others

>  <Form> (1,356)
Free Base

>  <URL> (1,356)
http://www.selleckchem.com/products/deoxycholic-acid.html

>  <CAS Number> (1,356)
83-44-3

>  <ALogP> (1,356)
4.082

>  <HBA_Count> (1,356)
1

>  <HBD_Count> (1,356)
2

>  <Num_RotatableBonds> (1,356)
4

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/05111810312D

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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,357)
2468

>  <Formula> (1,357)
C18H27N3O3

>  <MolWeight> (1,357)
333.42528

>  <Item Name> (1,357)
Saxagliptin hydrate

>  <Catalog Number> (1,357)
S4697

>  <Synonyms> (1,357)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (1,357)
DPP-4

>  <Form> (1,357)
hydrate

>  <URL> (1,357)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (1,357)
945667-22-1

>  <ALogP> (1,357)
0.068

>  <HBA_Count> (1,357)
1

>  <HBD_Count> (1,357)
1

>  <Num_RotatableBonds> (1,357)
2

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/05111810312D

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 28 29  1  0  0  0  0
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 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (1,358)
2469

>  <Formula> (1,358)
C22H30N6ORS

>  <MolWeight> (1,358)
426.5782

>  <Item Name> (1,358)
Teneligliptin hydrobromide

>  <Catalog Number> (1,358)
S4636

>  <Synonyms> (1,358)
Teneligliptin hydrobromide anhydrous

>  <Target> (1,358)
DPP-4

>  <Form> (1,358)
hydrobromide

>  <URL> (1,358)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (1,358)
906093-29-6

>  <ALogP> (1,358)
2.645

>  <HBA_Count> (1,358)
2

>  <HBD_Count> (1,358)
1

>  <Num_RotatableBonds> (1,358)
4

$$$$
S4671 Cefradine.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,359)
2470

>  <Formula> (1,359)
C16H19N3O4S

>  <MolWeight> (1,359)
349.40476

>  <Item Name> (1,359)
Cefradine

>  <Catalog Number> (1,359)
S4671

>  <Synonyms> (1,359)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (1,359)
Antifection

>  <Form> (1,359)
Free Base

>  <URL> (1,359)
http://www.selleckchem.com/products/cefradine.html

>  <CAS Number> (1,359)
38821-53-3

>  <ALogP> (1,359)
-2.277

>  <HBA_Count> (1,359)
3

>  <HBD_Count> (1,359)
2

>  <Num_RotatableBonds> (1,359)
4

$$$$
Emricasan (IDN-6556, PF-03491390).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,360)
2472

>  <Formula> (1,360)
C26H27F4N3O7

>  <MolWeight> (1,360)
569.5020928

>  <Item Name> (1,360)
Emricasan (IDN-6556, PF-03491390)

>  <Catalog Number> (1,360)
S7775

>  <Synonyms> (1,360)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (1,360)
Caspase

>  <Form> (1,360)
Free Base

>  <URL> (1,360)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

>  <CAS Number> (1,360)
254750-02-2

>  <ALogP> (1,360)
3.017

>  <HBA_Count> (1,360)
6

>  <HBD_Count> (1,360)
3

>  <Num_RotatableBonds> (1,360)
12

$$$$
Atazanavir.cdx
csChFnd80/05111810312D

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  6 14  1  1  0  0  0
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 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
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 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 30  1  0  0  0  0
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 31 33  2  0  0  0  0
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 28 48  1  1  0  0  0
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M  END
>  <Mol_ID> (1,361)
2473

>  <Formula> (1,361)
C38H52N6O7

>  <MolWeight> (1,361)
704.85548

>  <Item Name> (1,361)
Atazanavir

>  <Catalog Number> (1,361)
S4662

>  <Synonyms> (1,361)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (1,361)
HIV Protease

>  <Form> (1,361)
Free Base

>  <URL> (1,361)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (1,361)
198904-31-3

>  <ALogP> (1,361)
4.69

>  <HBA_Count> (1,361)
7

>  <HBD_Count> (1,361)
5

>  <Num_RotatableBonds> (1,361)
18

$$$$
Kanamycin sulfate.cdx
csChFnd80/05111810312D

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    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,362)
2474

>  <Formula> (1,362)
C18H38N4O15S

>  <MolWeight> (1,362)
582.57712

>  <Item Name> (1,362)
Kanamycin sulfate

>  <Catalog Number> (1,362)
S2315

>  <Synonyms> (1,362)
Kanamycin monosulfate

>  <Target> (1,362)
Antifection

>  <Form> (1,362)
sulfate

>  <URL> (1,362)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

>  <CAS Number> (1,362)
25389-94-0

>  <ALogP> (1,362)
-7.751

>  <HBA_Count> (1,362)
4

>  <HBD_Count> (1,362)
11

>  <Num_RotatableBonds> (1,362)
6

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/05111810312D

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    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,363)
2476

>  <Formula> (1,363)
C26H28N4O4S

>  <MolWeight> (1,363)
492.58992

>  <Item Name> (1,363)
MK-4827(Niraparib) tosylate

>  <Catalog Number> (1,363)
S7625

>  <Synonyms> (1,363)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,363)
PARP

>  <Form> (1,363)
Tosylate

>  <URL> (1,363)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (1,363)
1038915-73-9

>  <ALogP> (1,363)
4.267

>  <HBA_Count> (1,363)
2

>  <HBD_Count> (1,363)
2

>  <Num_RotatableBonds> (1,363)
4

$$$$
Polymyxin B sulphate.cdx
csChFnd80/05111810312D

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>  <Formula> (1,364)
C56H100N16O17S

>  <MolWeight> (1,364)
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>  <Item Name> (1,364)
Polymyxin B sulphate

>  <Catalog Number> (1,364)
S1395

>  <Synonyms> (1,364)
Aerosporin, PMB, Poly-RX

>  <Target> (1,364)
Antifection

>  <Form> (1,364)
sulfate

>  <URL> (1,364)
http://www.selleckchem.com/products/Polymyxin-B-sulphate.html

>  <CAS Number> (1,364)
1405-20-5, 4135-11-9 (free base)

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29

$$$$
Rivastigmine.cdx
csChFnd80/05111810312D

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Rivastigmine

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S4687

>  <Synonyms> (1,365)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (1,365)
AChR

>  <Form> (1,365)
Free Base

>  <URL> (1,365)
http://www.selleckchem.com/products/rivastigmine.html

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123441-03-2

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2.599

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5

$$$$
Tazobactam.cdx
csChFnd80/05111810312D

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>  <Formula> (1,366)
C10H12N4O5S

>  <MolWeight> (1,366)
300.29108

>  <Item Name> (1,366)
Tazobactam

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S3077

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
Antifection

>  <Form> (1,366)
Free Base

>  <URL> (1,366)
http://www.selleckchem.com/products/tazobactam.html

>  <CAS Number> (1,366)
89786-04-9, 89785-84-2 (sodium salt)

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-1.189

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0

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3

$$$$
ACCURBRON (theophylline).cdx
csChFnd80/05111810312D

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Aldara

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Octreotide Acetate

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Oxytocin (Syntocinon)

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P1029

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Free Base

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csChFnd80/05111810312D

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ofloxacin.cdx
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csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,384)
2505

>  <Formula> (1,384)
C25H28N6O

>  <MolWeight> (1,384)
428.52942

>  <Item Name> (1,384)
Irbesartan (Avapro)

>  <Catalog Number> (1,384)
S1507

>  <Synonyms> (1,384)
BMS-186295, SR-47436

>  <Target> (1,384)
RAAS

>  <Form> (1,384)
Free Base

>  <URL> (1,384)
http://www.selleckchem.com/products/Irbesartan(Avapro).html

>  <CAS Number> (1,384)
138402-11-6

>  <ALogP> (1,384)
4.932

>  <Num_RotatableBonds> (1,384)
7

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/05111810312D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,385)
2506

>  <Formula> (1,385)
C16H18FN3O3

>  <MolWeight> (1,385)
319.3308232

>  <Item Name> (1,385)
Norfloxacin (Norxacin)

>  <Catalog Number> (1,385)
S1509

>  <Synonyms> (1,385)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin

>  <Target> (1,385)
Others

>  <Form> (1,385)
Free Base

>  <URL> (1,385)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

>  <CAS Number> (1,385)
70458-96-7

>  <ALogP> (1,385)
-1.411

>  <Num_RotatableBonds> (1,385)
3

$$$$
Amikacin hydrate.cdx
csChFnd80/05111810312D

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    3.3446    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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A   42
R
M  END
>  <Mol_ID> (1,386)
2507

>  <Formula> (1,386)
C22H45N5O14R

>  <MolWeight> (1,386)
603.6178

>  <Item Name> (1,386)
Amikacin hydrate

>  <Catalog Number> (1,386)
S3122

>  <Synonyms> (1,386)
N/A

>  <Target> (1,386)
Antifection

>  <Form> (1,386)
Hydrate

>  <URL> (1,386)
http://www.selleckchem.com/products/amikacin-hydrate.html

>  <CAS Number> (1,386)
1257517-67-1

>  <ALogP> (1,386)
-7.899

>  <Num_RotatableBonds> (1,386)
10

$$$$
ALENDRONATE SODIUM (alendronate sodium).cdx
csChFnd80/05111810312D

 18 13  0  0  0  0  0  0  0  0999 V2000
    2.8316    3.0899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4647    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8215    4.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192    3.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,387)
2508

>  <Formula> (1,387)
C4H19NNaO10P2

>  <MolWeight> (1,387)
326.131652

>  <Item Name> (1,387)
Alendronate sodium trihydrate

>  <Catalog Number> (1,387)
S1624

>  <Synonyms> (1,387)
N/A

>  <Target> (1,387)
Others

>  <Form> (1,387)
Sodium Salt

>  <URL> (1,387)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

>  <CAS Number> (1,387)
121268-17-5

>  <ALogP> (1,387)
-1.825

>  <Num_RotatableBonds> (1,387)
5

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/05111810312D

 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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    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,388)
2509

>  <Formula> (1,388)
C10H13NO4

>  <MolWeight> (1,388)
211.21452

>  <Item Name> (1,388)
Methyldopa (Aldomet)

>  <Catalog Number> (1,388)
S1642

>  <Synonyms> (1,388)
Aldoril

>  <Target> (1,388)
Others

>  <Form> (1,388)
Free Base

>  <URL> (1,388)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

>  <CAS Number> (1,388)
555-30-6

>  <ALogP> (1,388)
-1.778

>  <Num_RotatableBonds> (1,388)
3

$$$$
DEMADEX (torsemide).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,389)
2510

>  <Formula> (1,389)
C16H20N4O3S

>  <MolWeight> (1,389)
348.42

>  <Item Name> (1,389)
Torsemide (Demadex)

>  <Catalog Number> (1,389)
S1698

>  <Synonyms> (1,389)
Demadex

>  <Target> (1,389)
Others

>  <Form> (1,389)
Free Base

>  <URL> (1,389)
http://www.selleckchem.com/products/Torsemide(Demadex).html

>  <CAS Number> (1,389)
56211-40-6

>  <ALogP> (1,389)
2.133

>  <Num_RotatableBonds> (1,389)
5

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/05111810312D

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M  END
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2511

>  <Formula> (1,390)
C24H30O6

>  <MolWeight> (1,390)
414.4914

>  <Item Name> (1,390)
Eplerenone

>  <Catalog Number> (1,390)
S1707

>  <Synonyms> (1,390)
Inspra

>  <Target> (1,390)
Glucocorticoid Receptor

>  <Form> (1,390)
Free Base

>  <URL> (1,390)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

>  <CAS Number> (1,390)
107724-20-9

>  <ALogP> (1,390)
2.16

>  <Num_RotatableBonds> (1,390)
2

$$$$
R 788.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,391)
2512

>  <Formula> (1,391)
C23H24FN6Na2O9P

>  <MolWeight> (1,391)
624.4231642

>  <Item Name> (1,391)
R935788 (Fostamatinib disodium)

>  <Catalog Number> (1,391)
S2206

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
Syk

>  <Form> (1,391)
Sodium Salt

>  <URL> (1,391)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

>  <CAS Number> (1,391)
1025687-58-4

>  <ALogP> (1,391)
1.281

>  <Num_RotatableBonds> (1,391)
10

$$$$
3.cdx
csChFnd80/05111810312D

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2513

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C26H24F4N6O

>  <MolWeight> (1,392)
512.5019728

>  <Item Name> (1,392)
Taladegib (LY2940680)

>  <Catalog Number> (1,392)
S2157

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
Hedgehog, Smoothened

>  <Form> (1,392)
Free Base

>  <URL> (1,392)
http://www.selleckchem.com/products/ly2940680.html

>  <CAS Number> (1,392)
1258861-20-9

>  <ALogP> (1,392)
4.892

>  <Num_RotatableBonds> (1,392)
5

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/05111810312D

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C25H29Cl3N2

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Meclizine dihydrochloride

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S1986

>  <Synonyms> (1,393)
N/A

>  <Target> (1,393)
Others

>  <Form> (1,393)
Dihydrochloride

>  <URL> (1,393)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

>  <CAS Number> (1,393)
1104-22-9

>  <ALogP> (1,393)
6.971

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5

$$$$
Trazodone hydrochloride.cdx
csChFnd80/05111810312D

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2515

>  <Formula> (1,394)
C19H23Cl2N5O

>  <MolWeight> (1,394)
408.32482

>  <Item Name> (1,394)
Trazodone hydrochloride (Desyrel)

>  <Catalog Number> (1,394)
S2582

>  <Synonyms> (1,394)
N/A

>  <Target> (1,394)
5-HT Receptor

>  <Form> (1,394)
Hydrochloride

>  <URL> (1,394)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

>  <CAS Number> (1,394)
25332-39-2

>  <ALogP> (1,394)
2.8

>  <Num_RotatableBonds> (1,394)
5

$$$$
Enrofloxacin.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,395)
2516

>  <Formula> (1,395)
C19H22FN3O3

>  <MolWeight> (1,395)
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>  <Item Name> (1,395)
Enrofloxacin

>  <Catalog Number> (1,395)
S3059

>  <Synonyms> (1,395)
N/A

>  <Target> (1,395)
Antifection

>  <Form> (1,395)
Free Base

>  <URL> (1,395)
http://www.selleckchem.com/products/enrofloxacin.html

>  <CAS Number> (1,395)
93106-60-6

>  <ALogP> (1,395)
-0.715

>  <Num_RotatableBonds> (1,395)
4

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/05111810312D

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2517

>  <Formula> (1,396)
C20H18ClF2N3O3

>  <MolWeight> (1,396)
421.8250264

>  <Item Name> (1,396)
Sarafloxacin HCl

>  <Catalog Number> (1,396)
S1977

>  <Synonyms> (1,396)
N/A

>  <Target> (1,396)
Antifection

>  <Form> (1,396)
Hydrochloride

>  <URL> (1,396)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

>  <CAS Number> (1,396)
91296-87-6

>  <ALogP> (1,396)
0.422

>  <Num_RotatableBonds> (1,396)
3

$$$$
Vinpocetine.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,397)
2518

>  <Formula> (1,397)
C22H26N2O2

>  <MolWeight> (1,397)
350.45404

>  <Item Name> (1,397)
Vinpocetine (Cavinton)

>  <Catalog Number> (1,397)
S2110

>  <Synonyms> (1,397)
N/A

>  <Target> (1,397)
Sodium Channel

>  <Form> (1,397)
Free Base

>  <URL> (1,397)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

>  <CAS Number> (1,397)
42971-09-5

>  <ALogP> (1,397)
4.294

>  <Num_RotatableBonds> (1,397)
4

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,398)
2519

>  <Formula> (1,398)
C25H26Cl3N7O

>  <MolWeight> (1,398)
546.87924

>  <Item Name> (1,398)
CP-945598 HCl

>  <Catalog Number> (1,398)
S8012

>  <Synonyms> (1,398)
N/A

>  <Target> (1,398)
Cannabinoid Receptor

>  <Form> (1,398)
Hydrochloride

>  <URL> (1,398)
http://www.selleckchem.com/products/cp-945598-hcl.html

>  <CAS Number> (1,398)
686347-12-6

>  <ALogP> (1,398)
4.732

>  <Num_RotatableBonds> (1,398)
6

$$$$
Chlortetracycline HCl.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,399)
2520

>  <Formula> (1,399)
C22H24Cl2N2O8

>  <MolWeight> (1,399)
515.34056

>  <Item Name> (1,399)
Chlortetracycline HCl

>  <Catalog Number> (1,399)
S4156

>  <Synonyms> (1,399)
N/A

>  <Target> (1,399)
Antifection

>  <Form> (1,399)
Hydrochloride

>  <URL> (1,399)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

>  <CAS Number> (1,399)
64-72-2

>  <ALogP> (1,399)
0.152

>  <Num_RotatableBonds> (1,399)
2

$$$$
Colistin sulfate.cdx
csChFnd80/05111810312D

187182  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,400)
2521

>  <Formula> (1,400)
C104H206N32O46S5

>  <MolWeight> (1,400)
2801.26024

>  <Item Name> (1,400)
Colistin Sulfate

>  <Catalog Number> (1,400)
S4029

>  <Synonyms> (1,400)
N/A

>  <Target> (1,400)
Antifection

>  <Form> (1,400)
Sulfate

>  <URL> (1,400)
http://www.selleckchem.com/products/colistin-sulfate.html

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GlyT

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14028-44-5

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Minocycline hydrochloride.cdx
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Antifectio

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13614-98-7

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Dopamine Receptor

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A   20
R
A   48
R=
A   49
or
A   50
or
M  CFW   2 BOND_GSTEREO 5
M  CFW   8 BOND_GSTEREO 5
M  CFW  14 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,404)
2525

>  <Formula> (1,404)
C27H64N7O11R4S

>  <MolWeight> (1,404)
694.90236

>  <Item Name> (1,404)
Gentamicin Sulfate

>  <Catalog Number> (1,404)
S4030

>  <Synonyms> (1,404)
NSC-82261, SCH9724

>  <Target> (1,404)
Antifection

>  <Form> (1,404)
Sulfate

>  <URL> (1,404)
http://www.selleckchem.com/products/gentamicin-sulfate.html

>  <CAS Number> (1,404)
1405-41-0

>  <ALogP> (1,404)
-1.703

>  <Num_RotatableBonds> (1,404)
6

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,405)
2526

>  <Formula> (1,405)
C13H14N8O2

>  <MolWeight> (1,405)
314.30266

>  <Item Name> (1,405)
Molidustat(BAY 85-3934)

>  <Catalog Number> (1,405)
S8138

>  <Synonyms> (1,405)
N/A

>  <Target> (1,405)
HIF

>  <Form> (1,405)
Free Base

>  <URL> (1,405)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

>  <CAS Number> (1,405)
1154028-82-6

>  <ALogP> (1,405)
-0.889

>  <Num_RotatableBonds> (1,405)
3

$$$$
Imidapril hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,406)
2529

>  <Formula> (1,406)
C20H28ClN3O6

>  <MolWeight> (1,406)
441.90582

>  <Item Name> (1,406)
Imidapril HCl

>  <Catalog Number> (1,406)
S2109

>  <Target> (1,406)
RAAS

>  <Form> (1,406)
Hydrochloride

>  <URL> (1,406)
http://www.selleckchem.com/products/imidapril-tanatril.html

>  <CAS Number> (1,406)
89371-37-9

>  <ALogP> (1,406)
-1.197

>  <HBA_Count> (1,406)
5

>  <HBD_Count> (1,406)
1

>  <Num_RotatableBonds> (1,406)
10

$$$$
S4678 Povidone iodine.cdx
csChFnd80/05111810312D

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    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
A   11
n
A   12
xI2
M  END
>  <Mol_ID> (1,407)
2531

>  <Formula> (1,407)
C8H15NOR2

>  <MolWeight> (1,407)
141.2108

>  <Item Name> (1,407)
Povidone iodine

>  <Catalog Number> (1,407)
S4678

>  <Synonyms> (1,407)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (1,407)
Antifection

>  <Form> (1,407)
Free Base

>  <URL> (1,407)
http://www.selleckchem.com/products/povidone-iodine.html

>  <CAS Number> (1,407)
25655-41-8

>  <ALogP> (1,407)
0

>  <HBA_Count> (1,407)
0

>  <HBD_Count> (1,407)
0

>  <Num_RotatableBonds> (1,407)
0

$$$$
Propafenone(Rytmonorm) HCl.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,408)
2533

>  <Formula> (1,408)
C21H28ClNO3

>  <MolWeight> (1,408)
377.90492

>  <Item Name> (1,408)
Propafenone HCl

>  <Catalog Number> (1,408)
S2500

>  <Synonyms> (1,408)
Rythmol SR, Rytmonorm

>  <Target> (1,408)
Sodium Channel

>  <Form> (1,408)
Hydrochloride

>  <URL> (1,408)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

>  <CAS Number> (1,408)
34183-22-7

>  <ALogP> (1,408)
3.673

>  <HBA_Count> (1,408)
2

>  <HBD_Count> (1,408)
2

>  <Num_RotatableBonds> (1,408)
11

$$$$
Vinblastine sulfate.cdx
csChFnd80/05111810312D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,409)
2534

>  <Formula> (1,409)
C46H60N4O13S

>  <MolWeight> (1,409)
909.0526

>  <Item Name> (1,409)
Vinblastine sulfate

>  <Catalog Number> (1,409)
S4505

>  <Synonyms> (1,409)
NSC49842

>  <Target> (1,409)
Microtubule Associated

>  <Form> (1,409)
Free Base

>  <URL> (1,409)
http://www.selleckchem.com/products/vinblastine-sulfate.html

>  <CAS Number> (1,409)
143-67-9

>  <ALogP> (1,409)
4.28

>  <HBA_Count> (1,409)
7

>  <HBD_Count> (1,409)
1

>  <Num_RotatableBonds> (1,409)
10

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,410)
2535

>  <Formula> (1,410)
C28H32ClN3O8S

>  <MolWeight> (1,410)
606.08698

>  <Item Name> (1,410)
Prochlorperazine dimaleate salt

>  <Catalog Number> (1,410)
S4631

>  <Synonyms> (1,410)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (1,410)
Dopamine Receptor

>  <Form> (1,410)
dimaleate

>  <URL> (1,410)
http://www.selleckchem.com/products/prochlorperazine.html

>  <CAS Number> (1,410)
84-02-6

>  <ALogP> (1,410)
-1.295

>  <HBA_Count> (1,410)
4

>  <HBD_Count> (1,410)
0

>  <Num_RotatableBonds> (1,410)
8

$$$$
NS-187.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,411)
2536

>  <Formula> (1,411)
C30H31F3N8O

>  <MolWeight> (1,411)
576.6153496

>  <Item Name> (1,411)
Bafetinib (INNO-406)

>  <Catalog Number> (1,411)
S1369

>  <Synonyms> (1,411)
NS-187

>  <Target> (1,411)
Abl,Lyn

>  <Form> (1,411)
Free Base

>  <URL> (1,411)
http://www.selleckchem.com/products/Bafetinib.html

>  <CAS Number> (1,411)
859212-16-1

>  <ALogP> (1,411)
4.197

>  <HBA_Count> (1,411)
5

>  <HBD_Count> (1,411)
2

>  <Num_RotatableBonds> (1,411)
9

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/05111810312D

 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
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,412)
2537

>  <Formula> (1,412)
C5H5N5S

>  <MolWeight> (1,412)
167.1917

>  <Item Name> (1,412)
Thioguanine

>  <Catalog Number> (1,412)
S1774

>  <Synonyms> (1,412)
6-Thioguanine

>  <Target> (1,412)
Others

>  <Form> (1,412)
Free Base

>  <URL> (1,412)
http://www.selleckchem.com/products/Thioguanine.html

>  <CAS Number> (1,412)
154-42-7

>  <ALogP> (1,412)
0.236

>  <HBA_Count> (1,412)
2

>  <HBD_Count> (1,412)
3

>  <Num_RotatableBonds> (1,412)
0

$$$$
Thiotepa.cdx
csChFnd80/05111810312D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,413)
2538

>  <Formula> (1,413)
C6H12N3PS

>  <MolWeight> (1,413)
189.218341

>  <Item Name> (1,413)
Thiotepa (Thioplex)

>  <Catalog Number> (1,413)
S1775

>  <Synonyms> (1,413)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide

>  <Target> (1,413)
Others

>  <Form> (1,413)
Free Base

>  <URL> (1,413)
http://www.selleckchem.com/products/Thiotepa(Thioplex).html

>  <CAS Number> (1,413)
52-24-4

>  <ALogP> (1,413)
-0.762

>  <HBA_Count> (1,413)
0

>  <HBD_Count> (1,413)
0

>  <Num_RotatableBonds> (1,413)
3

$$$$
Butylscopolamine bromide.cdx
csChFnd80/05111810312D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
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    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,414)
2539

>  <Formula> (1,414)
C21H30BrNO4

>  <MolWeight> (1,414)
440.3712

>  <Item Name> (1,414)
Butylscopolamine bromide (Scopolamine butylb

>  <Catalog Number> (1,414)
S2378

>  <Synonyms> (1,414)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (1,414)
Others

>  <Form> (1,414)
Bromide

>  <URL> (1,414)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).h

>  <CAS Number> (1,414)
149-64-4

>  <ALogP> (1,414)
-1.62

>  <HBA_Count> (1,414)
3

>  <HBD_Count> (1,414)
1

>  <Num_RotatableBonds> (1,414)
8

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/05111810312D

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.6306   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0555    9.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   11.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2306    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,415)
2541

>  <Formula> (1,415)
C41H42N4O8

>  <MolWeight> (1,415)
718.79418

>  <Item Name> (1,415)
Verteporfin (Visudyne)

>  <Catalog Number> (1,415)
S1786

>  <Synonyms> (1,415)
Visudyne

>  <Target> (1,415)
5-alpha Reductase

>  <Form> (1,415)
Free Base

>  <URL> (1,415)
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>  <CAS Number> (1,415)
129497-78-5

>  <ALogP> (1,415)
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12

$$$$
Vitamin A acetate.cdx
csChFnd80/05111810312D

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M  END
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>  <Formula> (1,416)
C22H32O2

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>  <Item Name> (1,416)
Vitamin A Acetate

>  <Catalog Number> (1,416)
S4083

>  <Synonyms> (1,416)
N/A

>  <Target> (1,416)
Others

>  <Form> (1,416)
Free Base

>  <URL> (1,416)
http://www.selleckchem.com/products/vitamin-a-acetate.html

>  <CAS Number> (1,416)
127-47-9

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$$$$
Fumagillin.cdx
csChFnd80/05111810312D

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>  <Formula> (1,417)
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>  <Synonyms> (1,417)
N/A

>  <Target> (1,417)
Others

>  <Form> (1,417)
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>  <URL> (1,417)
http://www.selleckchem.com/products/fumagillin.html

>  <CAS Number> (1,417)
23110-15-8

>  <ALogP> (1,417)
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11

$$$$
midostaurin(pkc412).cdx
csChFnd80/05111810312D

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>  <Formula> (1,418)
C35H30N4O4

>  <MolWeight> (1,418)
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Midostaurin(PKC412)

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>  <Target> (1,418)
PKC

>  <Form> (1,418)
Free Base

>  <URL> (1,418)
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>  <CAS Number> (1,418)
120685-11-2

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$$$$
Melphalan.cdx
csChFnd80/05111810312D

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>  <Item Name> (1,419)
Melphalan

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S8266

>  <Synonyms> (1,419)
Alkeran, Sarcolysin, L-PAM

>  <Target> (1,419)
Others

>  <Form> (1,419)
Free Base

>  <URL> (1,419)
http://www.selleckchem.com/products/melphalan.html

>  <CAS Number> (1,419)
148-82-3

>  <ALogP> (1,419)
-0.113

>  <HBA_Count> (1,419)
1

>  <HBD_Count> (1,419)
1

>  <Num_RotatableBonds> (1,419)
8

$$$$
S4727 Cinnarizine.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,420)
2567

>  <Formula> (1,420)
C26H28N2

>  <MolWeight> (1,420)
368.51392

>  <Item Name> (1,420)
Cinnarizine

>  <Catalog Number> (1,420)
S4727

>  <Synonyms> (1,420)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (1,420)
Calcium Channel

>  <Form> (1,420)
Free Base

>  <URL> (1,420)
http://www.selleckchem.com/products/cinnarizine.html

>  <CAS Number> (1,420)
298-57-7

>  <ALogP> (1,420)
5.524

>  <HBA_Count> (1,420)
0

>  <HBD_Count> (1,420)
0

>  <Num_RotatableBonds> (1,420)
6

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/05111810312D

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    1.2124    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,421)
2576

>  <Formula> (1,421)
C7H16INO2

>  <MolWeight> (1,421)
273.11191

>  <Item Name> (1,421)
Acetylcholine iodide

>  <Catalog Number> (1,421)
S4718

>  <Synonyms> (1,421)
Acetylcolina

>  <Target> (1,421)
Others

>  <Form> (1,421)
iodide salt

>  <URL> (1,421)
http://www.selleckchem.com/products/acetylcholine-iodide.html

>  <CAS Number> (1,421)
2260-50-6

>  <ALogP> (1,421)
-4.308

>  <HBA_Count> (1,421)
2

>  <HBD_Count> (1,421)
0

>  <Num_RotatableBonds> (1,421)
4

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/05111810312D

 11 11  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (1,422)
2578

>  <Formula> (1,422)
C10H20O

>  <MolWeight> (1,422)
156.2652

>  <Item Name> (1,422)
(-)-Menthol

>  <Catalog Number> (1,422)
S4714

>  <Synonyms> (1,422)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (1,422)
Others

>  <Form> (1,422)
Free Base

>  <URL> (1,422)
http://www.selleckchem.com/products/-menthol.html

>  <CAS Number> (1,422)
2216-51-5

>  <ALogP> (1,422)
2.779

>  <HBA_Count> (1,422)
0

>  <HBD_Count> (1,422)
1

>  <Num_RotatableBonds> (1,422)
1

$$$$
TEGISON (etretinate).cdx
csChFnd80/05111810312D

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    2.4249    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> (1,423)
2581

>  <Formula> (1,423)
C23H30O3

>  <MolWeight> (1,423)
354.4825

>  <Item Name> (1,423)
Etretinate

>  <Catalog Number> (1,423)
S4699

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
Retinoid Receptor

>  <Form> (1,423)
Free Base

>  <URL> (1,423)
http://www.selleckchem.com/products/etretinate.html

>  <CAS Number> (1,423)
54350-48-0

>  <ALogP> (1,423)
6.24

>  <HBA_Count> (1,423)
3

>  <HBD_Count> (1,423)
0

>  <Num_RotatableBonds> (1,423)
8

$$$$
Pantoprazole.cdx
csChFnd80/05111810312D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,424)
2594

>  <Formula> (1,424)
C16H15F2N3O4S

>  <MolWeight> (1,424)
383.3698064

>  <Item Name> (1,424)
Pantoprazole (Protonix)

>  <Catalog Number> (1,424)
S2105

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
Proton Pump

>  <Form> (1,424)
Free Base

>  <URL> (1,424)
http://www.selleckchem.com/products/pantoprazole-protonix.html

>  <CAS Number> (1,424)
102625-70-7

>  <ALogP> (1,424)
2.737

>  <HBA_Count> (1,424)
6

>  <HBD_Count> (1,424)
1

>  <Num_RotatableBonds> (1,424)
7

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/05111810312D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,425)
2601

>  <Formula> (1,425)
C4H9NO2

>  <MolWeight> (1,425)
103.11976

>  <Item Name> (1,425)
4-Aminobutyric acid

>  <Catalog Number> (1,425)
S4700

>  <Synonyms> (1,425)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (1,425)
GABA Receptor

>  <Form> (1,425)
Free Base

>  <URL> (1,425)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

>  <CAS Number> (1,425)
56-12-2

>  <ALogP> (1,425)
-3.076

>  <HBA_Count> (1,425)
1

>  <HBD_Count> (1,425)
1

>  <Num_RotatableBonds> (1,425)
3

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/05111810312D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   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 N   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 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
    3.6373    4.1951    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
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 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 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
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,426)
2608

>  <Formula> (1,426)
C21H26ClN3OS

>  <MolWeight> (1,426)
403.96864

>  <Item Name> (1,426)
Perphenazine

>  <Catalog Number> (1,426)
S4731

>  <Synonyms> (1,426)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (1,426)
Dopamine Receptor

>  <Form> (1,426)
Free Base

>  <URL> (1,426)
http://www.selleckchem.com/products/perphenazine.html

>  <CAS Number> (1,426)
58-39-9

>  <ALogP> (1,426)
4.157

>  <HBA_Count> (1,426)
0

>  <HBD_Count> (1,426)
1

>  <Num_RotatableBonds> (1,426)
6

$$$$
S4729 Tamsulosin hydrochloride.cdx
csChFnd80/05111810312D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   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    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  1  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 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
   12.1244    2.1000    0.0000 O   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
   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 C   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
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   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
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570    0.1246    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  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  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
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 21 16  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
  7 25  2  0  0  0  0
  7 26  2  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,427)
2630

>  <Formula> (1,427)
C20H29ClN2O5S

>  <MolWeight> (1,427)
444.97266

>  <Item Name> (1,427)
Tamsulosin hydrochloride

>  <Catalog Number> (1,427)
S4729

>  <Synonyms> (1,427)
Tamsulosina hydrochloride, Tamsulosinum hydrochloride

>  <Target> (1,427)
Adrenergic Receptor

>  <Form> (1,427)
hydrochloride

>  <URL> (1,427)
http://www.selleckchem.com/products/tamsulosin-hydrochloride.html

>  <CAS Number> (1,427)
106463-17-6

>  <ALogP> (1,427)
3.101

>  <HBA_Count> (1,427)
5

>  <HBD_Count> (1,427)
2

>  <Num_RotatableBonds> (1,427)
11

$$$$
S4733 Retigabine.cdx
csChFnd80/05111810312D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   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
    1.2124    2.8000    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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  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
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 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  6 20  1  0  0  0  0
  2  5  1  0  0  0  0
 21 22  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,428)
2650

>  <Formula> (1,428)
C16H18FN3O2

>  <MolWeight> (1,428)
303.3314232

>  <Item Name> (1,428)
Retigabine

>  <Catalog Number> (1,428)
S4733

>  <Synonyms> (1,428)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid|D-23129

>  <Target> (1,428)
Potassium Channel

>  <Form> (1,428)
Free Base

>  <URL> (1,428)
http://www.selleckchem.com/products/retigabine.html

>  <CAS Number> (1,428)
150812-12-7

>  <ALogP> (1,428)
2.793

>  <HBA_Count> (1,428)
2

>  <HBD_Count> (1,428)
3

>  <Num_RotatableBonds> (1,428)
6

$$$$
S4736 Trapidil.cdx
csChFnd80/05111810312D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    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
    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
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
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 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,429)
2657

>  <Formula> (1,429)
C10H15N5

>  <MolWeight> (1,429)
205.2596

>  <Item Name> (1,429)
Trapidil

>  <Catalog Number> (1,429)
S4736

>  <Synonyms> (1,429)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (1,429)
PDGFR

>  <Form> (1,429)
Free Base

>  <URL> (1,429)
http://www.selleckchem.com/products/trapidil.html

>  <CAS Number> (1,429)
15421-84-8

>  <ALogP> (1,429)
1.922

>  <HBA_Count> (1,429)
3

>  <HBD_Count> (1,429)
0

>  <Num_RotatableBonds> (1,429)
3

$$$$
S4750 Sulfacetamide sodium salt hydrate.cdx
csChFnd80/05111810312D

 16 15  0  0  0  0  0  0  0  0999 V2000
    5.6000    3.5355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.3231    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
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  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,430)
2706

>  <Formula> (1,430)
C8H11N2NaO4S

>  <MolWeight> (1,430)
254.23871

>  <Item Name> (1,430)
Sulfacetamide Sodium salt hydrate

>  <Catalog Number> (1,430)
S4750

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
Autophagy

>  <Form> (1,430)
sodium salt hyd

>  <URL> (1,430)
http://www.selleckchem.com/products/sulfacetamide-sodium-salt-hydrate.html

>  <CAS Number> (1,430)
6209-17-2

>  <ALogP> (1,430)
-0.326

>  <HBA_Count> (1,430)
3

>  <HBD_Count> (1,430)
1

>  <Num_RotatableBonds> (1,430)
2

$$$$
S4749 Citalopram HBr.cdx
csChFnd80/05111810312D

 25 26  0  0  0  0  0  0  0  0999 V2000
    6.1812    5.1159    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6118    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6500    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2434    4.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2787    2.1544    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  3  0  0  0  0
M  END
>  <Mol_ID> (1,431)
2707

>  <Formula> (1,431)
C20H22BrFN2O

>  <MolWeight> (1,431)
405.3038832

>  <Item Name> (1,431)
Citalopram HBr

>  <Catalog Number> (1,431)
S4749

>  <Synonyms> (1,431)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (1,431)
5-HT Receptor

>  <Form> (1,431)
hydrobromide

>  <URL> (1,431)
http://www.selleckchem.com/products/citalopram-hbr.html

>  <CAS Number> (1,431)
59729-32-7

>  <ALogP> (1,431)
4.212

>  <HBA_Count> (1,431)
1

>  <HBD_Count> (1,431)
0

>  <Num_RotatableBonds> (1,431)
5

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/05111810312D

 25 25  0  0  0  0  0  0  0  0999 V2000
    6.5550    3.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    4.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7693    4.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4007    3.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6624    5.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2197    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7657    1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.9228    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7693    6.0202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088    3.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4438    4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4117    3.9157    0.0000 N   0  0  0  0  0  0  0  0  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
  3  8  1  0  0  0  0
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  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
2708

>  <Formula> (1,432)
C18H24ClN3O3

>  <MolWeight> (1,432)
365.85446

>  <Item Name> (1,432)
Ondansetron Hydrochloride Dihydrate

>  <Catalog Number> (1,432)
S4748

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
5-HT Receptor

>  <Form> (1,432)
hydrochloride

>  <URL> (1,432)
http://www.selleckchem.com/products/ondansetron-hcl.html

>  <CAS Number> (1,432)
103639-04-9

>  <ALogP> (1,432)
2.602

>  <HBA_Count> (1,432)
2

>  <HBD_Count> (1,432)
0

>  <Num_RotatableBonds> (1,432)
2

$$$$
S4751 Cisapride.cdx
csChFnd80/05111810312D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6442    3.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    4.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8560    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    4.2025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0011    4.1958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1336    5.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5568    5.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7685    7.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9847    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9833    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2016    6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1964    7.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081    8.4075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  1  0  0  0
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 12 15  1  0  0  0  0
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 15 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,433)
2710

>  <Formula> (1,433)
C23H31ClFN3O5

>  <MolWeight> (1,433)
483.9607432

>  <Item Name> (1,433)
Cisapride hydrate

>  <Catalog Number> (1,433)
S4751

>  <Synonyms> (1,433)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (1,433)
5-HT Receptor

>  <Form> (1,433)
hydrate

>  <URL> (1,433)
http://www.selleckchem.com/products/cisapride.html

>  <CAS Number> (1,433)
260779-88-2

>  <ALogP> (1,433)
2.578

>  <HBA_Count> (1,433)
4

>  <HBD_Count> (1,433)
2

>  <Num_RotatableBonds> (1,433)
9

$$$$
Troglitazone (CS-045).cdx
csChFnd80/05111810312D

 31 34  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
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    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0650    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8282    6.1694    0.0000 S   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
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
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 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,434)
2742

>  <Formula> (1,434)
C24H27NO5S

>  <MolWeight> (1,434)
441.53988

>  <Item Name> (1,434)
Troglitazone (CS-045)

>  <Catalog Number> (1,434)
S8432

>  <Synonyms> (1,434)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (1,434)
PPAR

>  <Form> (1,434)
Free Base

>  <URL> (1,434)
http://www.selleckchem.com/products/troglitazone-cs-045.html

>  <CAS Number> (1,434)
97322-87-7

>  <ALogP> (1,434)
5.682

>  <HBA_Count> (1,434)
4

>  <HBD_Count> (1,434)
2

>  <Num_RotatableBonds> (1,434)
5

$$$$
Omarigliptin (MK-3102).cdx
csChFnd80/05111810312D

 27 30  0  0  0  0  0  0  0  0999 V2000
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    2.4249    6.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,435)
2768

>  <Formula> (1,435)
C17H20F2N4O3S

>  <MolWeight> (1,435)
398.4275064

>  <Item Name> (1,435)
Omarigliptin (MK-3102)

>  <Catalog Number> (1,435)
S8565

>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
DPP-4

>  <Form> (1,435)
free base
free base

>  <URL> (1,435)
http://www.selleckchem.com/products/omarigliptin-mk-3102.html

>  <CAS Number> (1,435)
1226781-44-7

>  <ALogP> (1,435)
1.098

>  <HBA_Count> (1,435)
4

>  <HBD_Count> (1,435)
1

>  <Num_RotatableBonds> (1,435)
3

$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/05111810312D

 32 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,436)
2773

>  <Formula> (1,436)
C22H39ClN2O6S

>  <MolWeight> (1,436)
495.07286

>  <Item Name> (1,436)
Tirofiban Hydrochloride

>  <Catalog Number> (1,436)
S8594

>  <Synonyms> (1,436)
MK-383 Hydrochloride

>  <Target> (1,436)
GPIIb/IIIa

>  <Form> (1,436)
hydrochloride hydrate

>  <URL> (1,436)
http://www.selleckchem.com/products/tirofiban-hydrochlorid.html

>  <CAS Number> (1,436)
150915-40-5

>  <ALogP> (1,436)
0.922

>  <HBA_Count> (1,436)
4

>  <HBD_Count> (1,436)
2

>  <Num_RotatableBonds> (1,436)
14

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/05111810312D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9355    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,437)
2788

>  <Formula> (1,437)
C22H28O7

>  <MolWeight> (1,437)
404.45352

>  <Item Name> (1,437)
Tofogliflozin(CSG 452)

>  <Catalog Number> (1,437)
S8558

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
hSGLT2

>  <Form> (1,437)
hydrate

>  <URL> (1,437)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

>  <CAS Number> (1,437)
1201913-82-7

>  <ALogP> (1,437)
1.92

>  <HBA_Count> (1,437)
2

>  <HBD_Count> (1,437)
4

>  <Num_RotatableBonds> (1,437)
4

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/05111810312D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,438)
2814

>  <Formula> (1,438)
C14H25N4NaO11P2

>  <MolWeight> (1,438)
510.305792

>  <Item Name> (1,438)
Citicoline sodium

>  <Catalog Number> (1,438)
S3619

>  <Synonyms> (1,438)
CDP-choline

>  <Target> (1,438)
Others

>  <Form> (1,438)
sodium salt

>  <URL> (1,438)
http://www.selleckchem.com/products/citicoline-sodium.html

>  <CAS Number> (1,438)
33818-15-4

>  <ALogP> (1,438)
-6.88

>  <HBA_Count> (1,438)
6

>  <HBD_Count> (1,438)
3

>  <Num_RotatableBonds> (1,438)
10

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/05111810312D

 13 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,439)
2819

>  <Formula> (1,439)
C7H11ClN2O2S

>  <MolWeight> (1,439)
222.69244

>  <Item Name> (1,439)
Mafenide hydrochloride

>  <Catalog Number> (1,439)
S3697

>  <Synonyms> (1,439)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (1,439)
carbonic anhydrase

>  <Form> (1,439)
hydrochloride

>  <URL> (1,439)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

>  <CAS Number> (1,439)
138-37-4

>  <ALogP> (1,439)
0.023

>  <HBA_Count> (1,439)
2

>  <HBD_Count> (1,439)
2

>  <Num_RotatableBonds> (1,439)
2

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,440)
2820

>  <Formula> (1,440)
C19H22ClN

>  <MolWeight> (1,440)
299.83768

>  <Item Name> (1,440)
Nortriptyline hydrochloride

>  <Catalog Number> (1,440)
S3698

>  <Synonyms> (1,440)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (1,440)
Kv channels

>  <Form> (1,440)
hydrochloride

>  <URL> (1,440)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

>  <CAS Number> (1,440)
894-71-3

>  <ALogP> (1,440)
4.618

>  <HBA_Count> (1,440)
0

>  <HBD_Count> (1,440)
1

>  <Num_RotatableBonds> (1,440)
3

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/05111810312D

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    3.6286    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,441)
2822

>  <Formula> (1,441)
C20H26ClNO3

>  <MolWeight> (1,441)
363.87834

>  <Item Name> (1,441)
Benactyzine hydrochloride

>  <Catalog Number> (1,441)
S3701

>  <Synonyms> (1,441)
N/A

>  <Target> (1,441)
AChR

>  <Form> (1,441)
hydrochloride

>  <URL> (1,441)
http://www.selleckchem.com/products/benactyzine-hydrochloride.html

>  <CAS Number> (1,441)
57-37-4

>  <ALogP> (1,441)
3.832

>  <HBA_Count> (1,441)
2

>  <HBD_Count> (1,441)
0

>  <Num_RotatableBonds> (1,441)
9

$$$$
S3687 Urea.cdx
csChFnd80/05111810312D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,442)
2823

>  <Formula> (1,442)
CH4N2O

>  <MolWeight> (1,442)
60.05526

>  <Item Name> (1,442)
Urea

>  <Catalog Number> (1,442)
S3687

>  <Synonyms> (1,442)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (1,442)
Others

>  <Form> (1,442)
free base

>  <URL> (1,442)
http://www.selleckchem.com/products/urea.html

>  <CAS Number> (1,442)
57-13-6

>  <ALogP> (1,442)
-1.043

>  <HBA_Count> (1,442)
1

>  <HBD_Count> (1,442)
2

>  <Num_RotatableBonds> (1,442)
0

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,443)
2839

>  <Formula> (1,443)
C17H19FN2O7S

>  <MolWeight> (1,443)
414.4053632

>  <Item Name> (1,443)
Pazufloxacin mesylate

>  <Catalog Number> (1,443)
S3621

>  <Synonyms> (1,443)
T-3762, Pazucross

>  <Target> (1,443)
Antifection

>  <Form> (1,443)
methanesulfonate

>  <URL> (1,443)
http://www.selleckchem.com/products/pazufloxacin-mesylate.html

>  <CAS Number> (1,443)
163680-77-1

>  <ALogP> (1,443)
-1.899

>  <HBA_Count> (1,443)
3

>  <HBD_Count> (1,443)
1

>  <Num_RotatableBonds> (1,443)
2

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,444)
2845

>  <Formula> (1,444)
C8H18ClNO2

>  <MolWeight> (1,444)
195.68702

>  <Item Name> (1,444)
Methacholine chloride

>  <Catalog Number> (1,444)
S3684

>  <Synonyms> (1,444)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (1,444)
muscarinic receptor

>  <Form> (1,444)
chloride

>  <URL> (1,444)
http://www.selleckchem.com/products/methacholine-chloride.html

>  <CAS Number> (1,444)
62-51-1

>  <ALogP> (1,444)
-3.492

>  <HBA_Count> (1,444)
2

>  <HBD_Count> (1,444)
0

>  <Num_RotatableBonds> (1,444)
4

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,445)
2848

>  <Formula> (1,445)
C16H17KN2O5S

>  <MolWeight> (1,445)
388.47988

>  <Item Name> (1,445)
Penicillin V potassium salt

>  <Catalog Number> (1,445)
S3650

>  <Synonyms> (1,445)
Phenoxymethylpenicillin potassium salt

>  <Target> (1,445)
Antifection

>  <Form> (1,445)
potassium salt

>  <URL> (1,445)
http://www.selleckchem.com/products/penicillin-v-potassium-salt.html

>  <CAS Number> (1,445)
132-98-9

>  <ALogP> (1,445)
-0.55

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>  <HBD_Count> (1,445)
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$$$$
S3732 Avibactam sodium.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,446)
2849

>  <Formula> (1,446)
C7H10N3NaO6S

>  <MolWeight> (1,446)
287.22557

>  <Item Name> (1,446)
Avibactam sodium

>  <Catalog Number> (1,446)
S3732

>  <Synonyms> (1,446)
AVE-1330A, NXL104

>  <Target> (1,446)
¦Â-lactamase

>  <Form> (1,446)
sodium salt

>  <URL> (1,446)
http://www.selleckchem.com/products/avibactam-sodium.html

>  <CAS Number> (1,446)
1192491-61-4

>  <ALogP> (1,446)
-3.785

>  <HBA_Count> (1,446)
3

>  <HBD_Count> (1,446)
1

>  <Num_RotatableBonds> (1,446)
3

$$$$
S3646 Thimerosal.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,447)
2851

>  <Formula> (1,447)
C9H9HgNaO2S

>  <MolWeight> (1,447)
404.81133

>  <Item Name> (1,447)
Thimerosal

>  <Catalog Number> (1,447)
S3646

>  <Synonyms> (1,447)
Thiomersalate, Mercurothiolate

>  <Target> (1,447)
Antifection

>  <Form> (1,447)
sodium salt

>  <URL> (1,447)
http://www.selleckchem.com/products/thimerosal.html

>  <CAS Number> (1,447)
54-64-8

>  <ALogP> (1,447)
1.286

>  <HBA_Count> (1,447)
0

>  <HBD_Count> (1,447)
0

>  <Num_RotatableBonds> (1,447)
4

$$$$
Chondroitin sulfate.cdx
csChFnd80/05111810312D

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A   33
n
M  END
>  <Mol_ID> (1,448)
2852

>  <Formula> (1,448)
C16H27NO14RS

>  <MolWeight> (1,448)
489.44888

>  <Item Name> (1,448)
Chondroitin sulfate

>  <Catalog Number> (1,448)
S2416

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
Others

>  <Form> (1,448)
sulfate

>  <URL> (1,448)
http://www.selleckchem.com/products/chondroitin-sulfate.html

>  <CAS Number> (1,448)
9007-28-7

>  <ALogP> (1,448)
-2.447

>  <HBA_Count> (1,448)
7

>  <HBD_Count> (1,448)
4

>  <Num_RotatableBonds> (1,448)
8

$$$$
S3667 Imipenem.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,449)
2859

>  <Formula> (1,449)
C12H19N3O5S

>  <MolWeight> (1,449)
317.36136

>  <Item Name> (1,449)
Imipenem

>  <Catalog Number> (1,449)
S3667

>  <Synonyms> (1,449)
N/A

>  <Target> (1,449)
AmpC ¦Â-lactamase

>  <Form> (1,449)
hydrate

>  <URL> (1,449)
http://www.selleckchem.com/products/imipenem.html

>  <CAS Number> (1,449)
74431-23-5

>  <ALogP> (1,449)
-1.825

>  <HBA_Count> (1,449)
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>  <HBD_Count> (1,449)
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7

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,450)
2861

>  <Formula> (1,450)
C18H16N6Na2O8S3

>  <MolWeight> (1,450)
586.52958

>  <Item Name> (1,450)
Cefonicid sodium

>  <Catalog Number> (1,450)
S3672

>  <Synonyms> (1,450)
Cefonicid sodium

>  <Target> (1,450)
Antifection

>  <Form> (1,450)
disodium salt

>  <URL> (1,450)
http://www.selleckchem.com/products/cefonicid-sodium.html

>  <CAS Number> (1,450)
61270-78-8

>  <ALogP> (1,450)
-4.327

>  <HBA_Count> (1,450)
5

>  <HBD_Count> (1,450)
2

>  <Num_RotatableBonds> (1,450)
9

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,451)
2864

>  <Formula> (1,451)
C19H22ClNO

>  <MolWeight> (1,451)
315.83708

>  <Item Name> (1,451)
Doxepin hydrochloride

>  <Catalog Number> (1,451)
S3120

>  <Synonyms> (1,451)
N/A

>  <Target> (1,451)
CYP2D6

>  <Form> (1,451)
hydrochloride

>  <URL> (1,451)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

>  <CAS Number> (1,451)
1229-29-4

>  <ALogP> (1,451)
4.29

>  <HBA_Count> (1,451)
1

>  <HBD_Count> (1,451)
0

>  <Num_RotatableBonds> (1,451)
3

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,452)
2866

>  <Formula> (1,452)
C11H14ClN

>  <MolWeight> (1,452)
195.68856

>  <Item Name> (1,452)
Pargyline hydrochloride

>  <Catalog Number> (1,452)
S3690

>  <Synonyms> (1,452)
Pargylamine hydrochloride

>  <Target> (1,452)
monoamine oxidase (MAO)-B

>  <Form> (1,452)
hydrochloride 

>  <URL> (1,452)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

>  <CAS Number> (1,452)
306-07-0

>  <ALogP> (1,452)
3.477

>  <HBA_Count> (1,452)
0

>  <HBD_Count> (1,452)
0

>  <Num_RotatableBonds> (1,452)
3

$$$$
S3671 Quinestrol.cdx
csChFnd80/05111810312D

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   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,453)
2870

>  <Formula> (1,453)
C25H32O2

>  <MolWeight> (1,453)
364.52038

>  <Item Name> (1,453)
Quinestrol

>  <Catalog Number> (1,453)
S3671

>  <Synonyms> (1,453)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (1,453)
Estrogen/progestogen Receptor

>  <Form> (1,453)
free base

>  <URL> (1,453)
http://www.selleckchem.com/products/quinestrol.html

>  <CAS Number> (1,453)
152-43-2

>  <ALogP> (1,453)
6.514

>  <HBA_Count> (1,453)
1

>  <HBD_Count> (1,453)
0

>  <Num_RotatableBonds> (1,453)
2

$$$$
Iopromide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,454)
2871

>  <Formula> (1,454)
C18H24I3N3O8

>  <MolWeight> (1,454)
791.11187

>  <Item Name> (1,454)
Iopromide

>  <Catalog Number> (1,454)
S3207

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
Others

>  <Form> (1,454)
free base

>  <URL> (1,454)
http://www.selleckchem.com/products/iopromide.html

>  <CAS Number> (1,454)
73334-07-3

>  <ALogP> (1,454)
-1.057

>  <HBA_Count> (1,454)
4

>  <HBD_Count> (1,454)
6

>  <Num_RotatableBonds> (1,454)
11

$$$$
S3726 Selexipag.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,455)
2872

>  <Formula> (1,455)
C26H32N4O4S

>  <MolWeight> (1,455)
496.62168

>  <Item Name> (1,455)
Selexipag

>  <Catalog Number> (1,455)
S3726

>  <Synonyms> (1,455)
NS-304, ACT-293987

>  <Target> (1,455)
prostacyclin IP receptor

>  <Form> (1,455)
free base

>  <URL> (1,455)
http://www.selleckchem.com/products/selexipag.html

>  <CAS Number> (1,455)
475086-01-2

>  <ALogP> (1,455)
3.996

>  <HBA_Count> (1,455)
6

>  <HBD_Count> (1,455)
1

>  <Num_RotatableBonds> (1,455)
12

$$$$
S3728 Grazoprevir.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,456)
2873

>  <Formula> (1,456)
C38H50N6O9S

>  <MolWeight> (1,456)
766.9034

>  <Item Name> (1,456)
Grazoprevir

>  <Catalog Number> (1,456)
S3728

>  <Synonyms> (1,456)
MK5172

>  <Target> (1,456)
Hepatitis C Virus NS3/4A Protease

>  <Form> (1,456)
free base

>  <URL> (1,456)
http://www.selleckchem.com/products/grazoprevir.html

>  <CAS Number> (1,456)
1350514-68-9

>  <ALogP> (1,456)
3.975

>  <HBA_Count> (1,456)
11

>  <HBD_Count> (1,456)
3

>  <Num_RotatableBonds> (1,456)
8

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,457)
2875

>  <Formula> (1,457)
C9H12Cl2N4O2

>  <MolWeight> (1,457)
279.12318

>  <Item Name> (1,457)
Tipiracil hydrochloride

>  <Catalog Number> (1,457)
S3731

>  <Synonyms> (1,457)
MA-1 hydrochloride

>  <Target> (1,457)
thymidine phosphorylase

>  <Form> (1,457)
hydrochloride

>  <URL> (1,457)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

>  <CAS Number> (1,457)
183204-72-0

>  <ALogP> (1,457)
-0.388

>  <HBA_Count> (1,457)
2

>  <HBD_Count> (1,457)
2

>  <Num_RotatableBonds> (1,457)
2

$$$$
S3635 Medroxyprogesterone.cdx
csChFnd80/05111810312D

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    3.6460    3.4967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8549    5.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    1.3908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6582    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6582    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 25  1  6  0  0  0
  1 26  1  1  0  0  0
  5 27  1  1  0  0  0
  2 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,458)
2876

>  <Formula> (1,458)
C22H32O3

>  <MolWeight> (1,458)
344.48768

>  <Item Name> (1,458)
Medroxyprogesterone

>  <Catalog Number> (1,458)
S3635

>  <Synonyms> (1,458)
MP

>  <Target> (1,458)
progesterone receptor

>  <Form> (1,458)
free base

>  <URL> (1,458)
http://www.selleckchem.com/products/medroxyprogesterone.html

>  <CAS Number> (1,458)
520-85-4

>  <ALogP> (1,458)
3.376

>  <HBA_Count> (1,458)
2

>  <HBD_Count> (1,458)
0

>  <Num_RotatableBonds> (1,458)
1

$$$$
S3636 Cefadroxil (hydrate).cdx
csChFnd80/05111810312D

 27 28  0  0  0  0  0  0  0  0999 V2000
    9.7837    2.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    4.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0432    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241    4.1728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0432    4.8756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1837    2.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    5.0271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1837    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4430    2.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1837    0.0703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9620    4.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    5.1135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9620    3.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7890    6.4811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,459)
2877

>  <Formula> (1,459)
C16H19N3O6S

>  <MolWeight> (1,459)
381.40356

>  <Item Name> (1,459)
Cefadroxil hydrate

>  <Catalog Number> (1,459)
S3636

>  <Synonyms> (1,459)
N/A

>  <Target> (1,459)
Antifection

>  <Form> (1,459)
hydrate

>  <URL> (1,459)
http://www.selleckchem.com/products/cefadroxil-hydrate.html

>  <CAS Number> (1,459)
66592-87-8

>  <ALogP> (1,459)
-2.704

>  <HBA_Count> (1,459)
3

>  <HBD_Count> (1,459)
3

>  <Num_RotatableBonds> (1,459)
4

$$$$
S3637 Cefpirome (sulfate).cdx
csChFnd80/05111810312D

 41 44  0  0  0  0  0  0  0  0999 V2000
   14.8107   10.8966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7000   10.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8648   11.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5327    6.0110    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7515    6.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5199    4.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9575    5.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0551    8.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0064    6.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9447    4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4487    8.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    4.6553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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 36 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,460)
2878

>  <Formula> (1,460)
C22H24N6O9S3

>  <MolWeight> (1,460)
612.65576

>  <Item Name> (1,460)
Cefpirome sulfate

>  <Catalog Number> (1,460)
S3637

>  <Synonyms> (1,460)
N/A

>  <Target> (1,460)
Antifection

>  <Form> (1,460)
sulfate

>  <URL> (1,460)
http://www.selleckchem.com/products/cefpirome-sulfate.html

>  <CAS Number> (1,460)
98753-19-6

>  <ALogP> (1,460)
-0.65

>  <HBA_Count> (1,460)
5

>  <HBD_Count> (1,460)
2

>  <Num_RotatableBonds> (1,460)
7

$$$$
S3638 Cefamandole (nafate).cdx
csChFnd80/05111810312D

 36 38  0  0  0  0  0  0  0  0999 V2000
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    9.9800    2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1922    3.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    4.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Synonyms> (1,461)
N/A

>  <Target> (1,461)
penicillin-binding proteins

>  <Form> (1,461)
sodium salt

>  <URL> (1,461)
http://www.selleckchem.com/products/cefamandole-nafate.html

>  <CAS Number> (1,461)
42540-40-9

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$$$$
S3640 Methoxyphenamine (Hydrochloride).cdx
csChFnd80/05111810312D

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>  <Formula> (1,462)
C11H18ClNO

>  <MolWeight> (1,462)
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>  <Item Name> (1,462)
Methoxyphenamine Hydrochloride

>  <Catalog Number> (1,462)
S3640

>  <Synonyms> (1,462)
2-methoxy-N-methylamphetamine Hydrochloride, OMMA Hydrochloride

>  <Target> (1,462)
¦Â-adrenergic receptor

>  <Form> (1,462)
hydrochloride

>  <URL> (1,462)
http://www.selleckchem.com/products/methoxyphenamine-hydrochloride.html

>  <CAS Number> (1,462)
5588-10-3

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$$$$
S3648 Amlexanox.cdx
csChFnd80/05111810312D

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>  <Formula> (1,463)
C16H14N2O4

>  <MolWeight> (1,463)
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>  <Item Name> (1,463)
Amlexanox

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>  <Synonyms> (1,463)
AA-673, CHX-3673

>  <Target> (1,463)
TBK1,IKK-¦Å

>  <Form> (1,463)
free base

>  <URL> (1,463)
http://www.selleckchem.com/products/amlexanox.html

>  <CAS Number> (1,463)
68302-57-8

>  <ALogP> (1,463)
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$$$$
S3649 Ceftazidime.cdx
csChFnd80/05111810312D

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>  <Formula> (1,464)
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>  <MolWeight> (1,464)
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>  <Item Name> (1,464)
Ceftazidime

>  <Catalog Number> (1,464)
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>  <Synonyms> (1,464)
N/A

>  <Target> (1,464)
Antifection

>  <Form> (1,464)
inner salt

>  <URL> (1,464)
http://www.selleckchem.com/products/ceftazidime.html

>  <CAS Number> (1,464)
72558-82-8

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9

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,465)
2886

>  <Formula> (1,465)
C44H49Cl2NO7

>  <MolWeight> (1,465)
774.76836

>  <Item Name> (1,465)
Vilanterol Trifenate

>  <Catalog Number> (1,465)
S3727

>  <Synonyms> (1,465)
GW642444M Trifenate

>  <Target> (1,465)
¦Â2-adrenoceptor

>  <Form> (1,465)
trifenatate

>  <URL> (1,465)
http://www.selleckchem.com/products/vilanterol-trifenate.html

>  <CAS Number> (1,465)
503070-58-4

>  <ALogP> (1,465)
5.949

>  <HBA_Count> (1,465)
3

>  <HBD_Count> (1,465)
4

>  <Num_RotatableBonds> (1,465)
20

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,466)
2887

>  <Formula> (1,466)
C19H28Cl2N6O6S2

>  <MolWeight> (1,466)
571.49822

>  <Item Name> (1,466)
Cefepime Dihydrochloride Monohydrate

>  <Catalog Number> (1,466)
S3655

>  <Synonyms> (1,466)
N/A

>  <Target> (1,466)
Antifection

>  <Form> (1,466)
dihydrochloride hydrate

>  <URL> (1,466)
http://www.selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

>  <CAS Number> (1,466)
123171-59-5

>  <ALogP> (1,466)
-2.421

>  <HBA_Count> (1,466)
5

>  <HBD_Count> (1,466)
2

>  <Num_RotatableBonds> (1,466)
7

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,467)
2891

>  <Formula> (1,467)
C23H31FO6

>  <MolWeight> (1,467)
422.4870432

>  <Item Name> (1,467)
Fludrocortisone acetate

>  <Catalog Number> (1,467)
S3659

>  <Synonyms> (1,467)
9¦Á-fluorocortisol acetate

>  <Target> (1,467)
others

>  <Form> (1,467)
free base

>  <URL> (1,467)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

>  <CAS Number> (1,467)
514-36-3

>  <ALogP> (1,467)
1.791

>  <HBA_Count> (1,467)
4

>  <HBD_Count> (1,467)
1

>  <Num_RotatableBonds> (1,467)
4

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,468)
2892

>  <Formula> (1,468)
C19H23Cl2N5O2

>  <MolWeight> (1,468)
424.32422

>  <Item Name> (1,468)
Pirenzepine dihydrochloride

>  <Catalog Number> (1,468)
S3662

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
AChR

>  <Form> (1,468)
dihydrochloride

>  <URL> (1,468)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

>  <CAS Number> (1,468)
29868-97-1

>  <ALogP> (1,468)
1.803

>  <HBA_Count> (1,468)
3

>  <HBD_Count> (1,468)
1

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2

$$$$
S3663 Afloqualone.cdx
csChFnd80/05111810312D

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    1.2323    4.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  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
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 14  2  0  0  0  0
 11 17  2  0  0  0  0
 13 17  1  0  0  0  0
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 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,469)
2893

>  <Formula> (1,469)
C16H14FN3O

>  <MolWeight> (1,469)
283.3002632

>  <Item Name> (1,469)
Afloqualone

>  <Catalog Number> (1,469)
S3663

>  <Synonyms> (1,469)
HQ-495

>  <Target> (1,469)
GABAA ¦Â receptor

>  <Form> (1,469)
free base

>  <URL> (1,469)
http://www.selleckchem.com/products/afloqualone.html

>  <CAS Number> (1,469)
56287-74-2

>  <ALogP> (1,469)
2.619

>  <HBA_Count> (1,469)
2

>  <HBD_Count> (1,469)
1

>  <Num_RotatableBonds> (1,469)
2

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4337    4.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    2.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5576    5.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    4.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6579    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1227    6.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9806    5.5344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2323    0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933    6.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    4.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9592    6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    7.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
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  8 12  1  0  0  0  0
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 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,470)
2894

>  <Formula> (1,470)
C15H14N4O2S

>  <MolWeight> (1,470)
314.36226

>  <Item Name> (1,470)
Sulfaphenazole

>  <Catalog Number> (1,470)
S3673

>  <Synonyms> (1,470)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (1,470)
CYP2C9

>  <Form> (1,470)
free base

>  <URL> (1,470)
http://www.selleckchem.com/products/sulfaphenazole.html

>  <CAS Number> (1,470)
526-08-9

>  <ALogP> (1,470)
1.922

>  <HBA_Count> (1,470)
3

>  <HBD_Count> (1,470)
2

>  <Num_RotatableBonds> (1,470)
4

$$$$
S3742 Cholic acid.cdx
csChFnd80/05111810312D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.4000    0.0000 C   0  0  1  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
    2.4248    0.7000    0.0000 C   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 H   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
    6.0621    1.4000    0.0000 C   0  0  1  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
    6.0621    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6060    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6060    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    6.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3909    7.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7534    8.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1057    8.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    7.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  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
    6.0621    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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
   13.0955    7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4680   10.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    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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  6  7  1  1  0  0  0
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  8  9  1  0  0  0  0
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 15 14  1  1  0  0  0
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 23 24  1  6  0  0  0
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 11 26  1  0  0  0  0
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  1 27  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  1  0  0  0
 19 29  2  0  0  0  0
 19 30  1  0  0  0  0
 26 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,471)
2896

>  <Formula> (1,471)
C24H40O5

>  <MolWeight> (1,471)
408.5714

>  <Item Name> (1,471)
Cholic acid

>  <Catalog Number> (1,471)
S3742

>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
Others

>  <Form> (1,471)
free base

>  <URL> (1,471)
http://www.selleckchem.com/products/cholic-acid.html

>  <CAS Number> (1,471)
81-25-4

>  <ALogP> (1,471)
2.912

>  <HBA_Count> (1,471)
1

>  <HBD_Count> (1,471)
3

>  <Num_RotatableBonds> (1,471)
4

$$$$
S3710 Fosfomycin calcium.cdx
csChFnd80/05111810312D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.3287    4.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    3.1802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0346    3.1871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2504    2.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    2.4743    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    3.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    1.7683    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1316    1.2653    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
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  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3  6  1  1  0  0  0
M  END
>  <Mol_ID> (1,472)
2898

>  <Formula> (1,472)
C3H5CaO4P

>  <MolWeight> (1,472)
176.121161

>  <Item Name> (1,472)
Fosfomycin calcium

>  <Catalog Number> (1,472)
S3710

>  <Synonyms> (1,472)
phosphomycin calcium, phosphonomycin calcium|

>  <Target> (1,472)
UDP-N-acetylglucosamine-3-enolpyruvyltransfe

>  <Form> (1,472)
calcium salt

>  <URL> (1,472)
http://www.selleckchem.com/products/fosfomycin-calcium.html

>  <CAS Number> (1,472)
26472-47-9

>  <ALogP> (1,472)
-2.496

>  <HBA_Count> (1,472)
1

>  <HBD_Count> (1,472)
0

>  <Num_RotatableBonds> (1,472)
1

$$$$
S3669 Carmustine.cdx
csChFnd80/05111810312D

 12 11  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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 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
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  5  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> (1,473)
2899

>  <Formula> (1,473)
C5H9Cl2N3O2

>  <MolWeight> (1,473)
214.04986

>  <Item Name> (1,473)
Carmustine

>  <Catalog Number> (1,473)
S3669

>  <Synonyms> (1,473)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (1,473)
Others

>  <Form> (1,473)
free base

>  <URL> (1,473)
http://www.selleckchem.com/products/carmustine.html

>  <CAS Number> (1,473)
154-93-8

>  <ALogP> (1,473)
1.201

>  <HBA_Count> (1,473)
2

>  <HBD_Count> (1,473)
1

>  <Num_RotatableBonds> (1,473)
5

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/05111810312D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,474)
2900

>  <Formula> (1,474)
C19H18CaN2O9

>  <MolWeight> (1,474)
458.43222

>  <Item Name> (1,474)
Carbasalate Calcium

>  <Catalog Number> (1,474)
S3711

>  <Synonyms> (1,474)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (1,474)
platelet aggregation

>  <Form> (1,474)
calcium salt

>  <URL> (1,474)
http://www.selleckchem.com/products/carbasalate-calcium.html

>  <CAS Number> (1,474)
5749-67-7

>  <ALogP> (1,474)
1.594

>  <HBA_Count> (1,474)
9

>  <HBD_Count> (1,474)
2

>  <Num_RotatableBonds> (1,474)
10

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/05111810312D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,475)
2901

>  <Formula> (1,475)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (1,475)
864.2865126

>  <Item Name> (1,475)
Cangrelor Tetrasodium

>  <Catalog Number> (1,475)
S3737

>  <Synonyms> (1,475)
AR-C69931MX

>  <Target> (1,475)
P2Y12 receptor

>  <Form> (1,475)
tetrasodium salt

>  <URL> (1,475)
http://www.selleckchem.com/products/cangrelor-tetrasodium.html

>  <CAS Number> (1,475)
163706-36-3

>  <ALogP> (1,475)
2.787

>  <HBA_Count> (1,475)
10

>  <HBD_Count> (1,475)
3

>  <Num_RotatableBonds> (1,475)
20

$$$$
S3743 Oxiglutatione.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,476)
2902

>  <Formula> (1,476)
C20H32N6O12S2

>  <MolWeight> (1,476)
612.63108

>  <Item Name> (1,476)
Oxiglutatione

>  <Catalog Number> (1,476)
S3743

>  <Synonyms> (1,476)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (1,476)
Others

>  <Form> (1,476)
free base

>  <URL> (1,476)
http://www.selleckchem.com/products/oxiglutatione.html

>  <CAS Number> (1,476)
27025-41-8

>  <ALogP> (1,476)
-9.385

>  <HBA_Count> (1,476)
8

>  <HBD_Count> (1,476)
6

>  <Num_RotatableBonds> (1,476)
21

$$$$
S3717 Testosterone Enanthate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,477)
2905

>  <Formula> (1,477)
C26H40O3

>  <MolWeight> (1,477)
400.594

>  <Item Name> (1,477)
Testosterone Enanthate

>  <Catalog Number> (1,477)
S3717

>  <Synonyms> (1,477)
Testosterone heptanoate, NSC-17591

>  <Target> (1,477)
androgen receptor

>  <Form> (1,477)
free base

>  <URL> (1,477)
http://www.selleckchem.com/products/testosterone-enanthate.html

>  <CAS Number> (1,477)
315-37-7

>  <ALogP> (1,477)
6.344

>  <HBA_Count> (1,477)
3

>  <HBD_Count> (1,477)
0

>  <Num_RotatableBonds> (1,477)
7

$$$$
S3714 Lifitegrast.cdx
csChFnd80/05111810312D

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M  END
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>  <Catalog Number> (1,478)
S3714

>  <Synonyms> (1,478)
SAR1118

>  <Target> (1,478)
Integrin

>  <Form> (1,478)
free base

>  <URL> (1,478)
http://www.selleckchem.com/products/lifitegrast.html

>  <CAS Number> (1,478)
1025967-78-5

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4.79

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1

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7

$$$$
S3718 Leuprolide Acetate.cdx
csChFnd80/05111810312D

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>  <MolWeight> (1,479)
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>  <Catalog Number> (1,479)
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>  <Synonyms> (1,479)
Leuprorelin Acetate

>  <Target> (1,479)
GnRHR

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acetate

>  <URL> (1,479)
http://www.selleckchem.com/products/leuprolide-acetate.html

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74381-53-6

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33

$$$$
S3719 Topiroxostat.cdx
csChFnd80/05111810312D

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    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
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 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> (1,480)
2908

>  <Formula> (1,480)
C13H8N6

>  <MolWeight> (1,480)
248.24282

>  <Item Name> (1,480)
Topiroxostat

>  <Catalog Number> (1,480)
S3719

>  <Synonyms> (1,480)
N/A

>  <Target> (1,480)
XOR

>  <Form> (1,480)
free base

>  <URL> (1,480)
http://www.selleckchem.com/products/topiroxostat.html

>  <CAS Number> (1,480)
577778-58-6

>  <ALogP> (1,480)
1.141

>  <HBA_Count> (1,480)
4

>  <HBD_Count> (1,480)
1

>  <Num_RotatableBonds> (1,480)
2

$$$$
S3722 Isavuconazole.cdx
csChFnd80/05111810312D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.3607    6.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    4.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    3.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717    5.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    6.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3929    4.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    6.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0379    6.2478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    5.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    4.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1769    4.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5996    4.8510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.6003    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4003    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8120    5.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2837    8.7904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6003    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  3  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
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 16 15  1  0  0  0  0
 11  5  1  0  0  0  0
 14 17  1  1  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
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 22 24  1  0  0  0  0
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 15 26  1  1  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 31 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,481)
2910

>  <Formula> (1,481)
C22H17F2N5OS

>  <MolWeight> (1,481)
437.4650864

>  <Item Name> (1,481)
Isavuconazole

>  <Catalog Number> (1,481)
S3722

>  <Synonyms> (1,481)
BAL-4815, RO-0094815

>  <Target> (1,481)
Antifection

>  <Form> (1,481)
free base

>  <URL> (1,481)
http://www.selleckchem.com/products/isavuconazole.html

>  <CAS Number> (1,481)
241479-67-4

>  <ALogP> (1,481)
3.904

>  <HBA_Count> (1,481)
3

>  <HBD_Count> (1,481)
0

>  <Num_RotatableBonds> (1,481)
6

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/05111810312D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7486    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8230    3.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2402    2.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973    4.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301    4.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2402    0.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4495    4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8682    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8743    4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4273    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
 10  5  1  6  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
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 10 14  1  0  0  0  0
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 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,482)
2911

>  <Formula> (1,482)
C17H18ClN3O

>  <MolWeight> (1,482)
315.79732

>  <Item Name> (1,482)
Ramosetron Hydrochloride

>  <Catalog Number> (1,482)
S3723

>  <Synonyms> (1,482)
YM-060

>  <Target> (1,482)
5-HT3 receptor

>  <Form> (1,482)
hydrochloride

>  <URL> (1,482)
http://www.selleckchem.com/products/ramosetron-hydrochloride.html

>  <CAS Number> (1,482)
132907-72-3

>  <ALogP> (1,482)
2.948

>  <HBA_Count> (1,482)
2

>  <HBD_Count> (1,482)
1

>  <Num_RotatableBonds> (1,482)
2

$$$$
S3724 Velpatasvir.cdx
csChFnd80/05111810312D

 65 73  0  0  0  0  0  0  0  0999 V2000
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    2.4249    8.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,483)
2912

>  <Formula> (1,483)
C49H54N8O8

>  <MolWeight> (1,483)
883.00186

>  <Item Name> (1,483)
Velpatasvir

>  <Catalog Number> (1,483)
S3724

>  <Synonyms> (1,483)
GS-5816

>  <Target> (1,483)
NS5A

>  <Form> (1,483)
free base

>  <URL> (1,483)
http://www.selleckchem.com/products/velpatasvir.html

>  <CAS Number> (1,483)
1377049-84-7

>  <ALogP> (1,483)
5.789

>  <HBA_Count> (1,483)
10

>  <HBD_Count> (1,483)
4

>  <Num_RotatableBonds> (1,483)
13

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,484)
2913

>  <Formula> (1,484)
C29H34BrNO2

>  <MolWeight> (1,484)
508.48976

>  <Item Name> (1,484)
Umeclidinium bromide

>  <Catalog Number> (1,484)
S3735

>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
mAChR

>  <Form> (1,484)
bromide

>  <URL> (1,484)
http://www.selleckchem.com/products/umeclidinium-bromide.html

>  <CAS Number> (1,484)
869113-09-7

>  <ALogP> (1,484)
0.924

>  <HBA_Count> (1,484)
1

>  <HBD_Count> (1,484)
0

>  <Num_RotatableBonds> (1,484)
8

$$$$
S3740 Selegiline HCl.cdx
csChFnd80/05111810312D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4269    3.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2100    4.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8483    3.9631    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0591    4.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4852    3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    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
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M  END
>  <Mol_ID> (1,485)
2914

>  <Formula> (1,485)
C13H18ClN

>  <MolWeight> (1,485)
223.74172

>  <Item Name> (1,485)
Selegiline HCl

>  <Catalog Number> (1,485)
S3740

>  <Synonyms> (1,485)
L-deprenyl HCl, L-Deprenalin HCl, (?)-selegiline HCl

>  <Target> (1,485)
MAO-B

>  <Form> (1,485)
hydrochloride

>  <URL> (1,485)
http://www.selleckchem.com/products/selegiline-hcl.html

>  <CAS Number> (1,485)
14611-52-0

>  <ALogP> (1,485)
4.176

>  <HBA_Count> (1,485)
0

>  <HBD_Count> (1,485)
0

>  <Num_RotatableBonds> (1,485)
4

$$$$
S3744 Eszopiclone.cdx
csChFnd80/05111810312D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.5709    2.4728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567    3.5898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9655    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887    4.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553    1.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (1,486)
2915

>  <Formula> (1,486)
C17H17ClN6O3

>  <MolWeight> (1,486)
388.80828

>  <Item Name> (1,486)
Eszopiclone

>  <Catalog Number> (1,486)
S3744

>  <Synonyms> (1,486)
(+)-Zopiclone, (S)-Zopiclone, Esopiclone, Estorra

>  <Target> (1,486)
GABA receptor

>  <Form> (1,486)
free base

>  <URL> (1,486)
http://www.selleckchem.com/products/eszopiclone.html

>  <CAS Number> (1,486)
138729-47-2

>  <ALogP> (1,486)
1.386

>  <HBA_Count> (1,486)
6

>  <HBD_Count> (1,486)
0

>  <Num_RotatableBonds> (1,486)
3

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/05111810312D

 30 27  0  0  0  0  0  0  0  0999 V2000
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    2.4236    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6360    0.0749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    2.4212    4.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,487)
2916

>  <Formula> (1,487)
C17H17N3Na2O8

>  <MolWeight> (1,487)
437.31172

>  <Item Name> (1,487)
Balsalazide disodium

>  <Catalog Number> (1,487)
S3745

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
Immunology & Inflammation related

>  <Form> (1,487)
disodium salt dihydrate

>  <URL> (1,487)
http://www.selleckchem.com/products/balsalazide-disodium.html

>  <CAS Number> (1,487)
150399-21-6

>  <ALogP> (1,487)
-0.838

>  <HBA_Count> (1,487)
3

>  <HBD_Count> (1,487)
2

>  <Num_RotatableBonds> (1,487)
7

$$$$
S3746 Lumefantrine.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,488)
2917

>  <Formula> (1,488)
C30H32Cl3NO

>  <MolWeight> (1,488)
528.94018

>  <Item Name> (1,488)
Lumefantrine

>  <Catalog Number> (1,488)
S3746

>  <Synonyms> (1,488)
benflumetol

>  <Target> (1,488)
Antifection

>  <Form> (1,488)
free base

>  <URL> (1,488)
http://www.selleckchem.com/products/lumefantrine.html

>  <CAS Number> (1,488)
82186-77-4

>  <ALogP> (1,488)
9.196

>  <HBA_Count> (1,488)
0

>  <HBD_Count> (1,488)
1

>  <Num_RotatableBonds> (1,488)
10

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,489)
2920

>  <Formula> (1,489)
C24H32ClNO6

>  <MolWeight> (1,489)
465.96698

>  <Item Name> (1,489)
Sarpogrelate hydrochloride

>  <Catalog Number> (1,489)
S3706

>  <Synonyms> (1,489)
MCI-9042

>  <Target> (1,489)
5-HT2A, 5-HT2C, 5-HT2B

>  <Form> (1,489)
hydrochloride

>  <URL> (1,489)
http://www.selleckchem.com/products/sarpogrelate-hydrochloride.html

>  <CAS Number> (1,489)
135159-51-2

>  <ALogP> (1,489)
1.427

>  <HBA_Count> (1,489)
5

>  <HBD_Count> (1,489)
0

>  <Num_RotatableBonds> (1,489)
14

$$$$
S3716 Flibanserin.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,490)
2924

>  <Formula> (1,490)
C20H21F3N4O

>  <MolWeight> (1,490)
390.4021496

>  <Item Name> (1,490)
Flibanserin

>  <Catalog Number> (1,490)
S3716

>  <Synonyms> (1,490)
BIMT-17, BIMT-17-BS

>  <Target> (1,490)
5-HT1A receptor.D4 receptor,5-HT2A receptor

>  <Form> (1,490)
free base

>  <URL> (1,490)
http://www.selleckchem.com/products/flibanserin.html

>  <CAS Number> (1,490)
167933-07-5

>  <ALogP> (1,490)
3.609

>  <HBA_Count> (1,490)
1

>  <HBD_Count> (1,490)
1

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5

$$$$
S3739 Calcipotriene.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,491)
2925

>  <Formula> (1,491)
C27H40O3

>  <MolWeight> (1,491)
412.6047

>  <Item Name> (1,491)
Calcipotriene

>  <Catalog Number> (1,491)
S3739

>  <Synonyms> (1,491)
Calcipotriol

>  <Target> (1,491)
Others

>  <Form> (1,491)
free base

>  <URL> (1,491)
http://www.selleckchem.com/products/calcipotriene.html

>  <CAS Number> (1,491)
112965-21-6

>  <ALogP> (1,491)
4.679

>  <HBA_Count> (1,491)
0

>  <HBD_Count> (1,491)
3

>  <Num_RotatableBonds> (1,491)
5

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,492)
2929

>  <Formula> (1,492)
C6H14ClNO5

>  <MolWeight> (1,492)
215.63206

>  <Item Name> (1,492)
Glucosamine hydrochloride

>  <Catalog Number> (1,492)
S3694

>  <Synonyms> (1,492)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (1,492)
Others

>  <Form> (1,492)
hydrochloride

>  <URL> (1,492)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

>  <CAS Number> (1,492)
66-84-2

>  <ALogP> (1,492)
-2.422

>  <HBA_Count> (1,492)
1

>  <HBD_Count> (1,492)
4

>  <Num_RotatableBonds> (1,492)
1

$$$$
S3738 Travoprost.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,493)
2930

>  <Formula> (1,493)
C26H35F3O6

>  <MolWeight> (1,493)
500.5477096

>  <Item Name> (1,493)
Travoprost

>  <Catalog Number> (1,493)
S3738

>  <Synonyms> (1,493)
Travoprostum

>  <Target> (1,493)
Prostaglandin F receptor

>  <Form> (1,493)
free base

>  <URL> (1,493)
http://www.selleckchem.com/products/travoprost.html

>  <CAS Number> (1,493)
157283-68-6

>  <ALogP> (1,493)
4.269

>  <HBA_Count> (1,493)
3

>  <HBD_Count> (1,493)
3

>  <Num_RotatableBonds> (1,493)
14

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,494)
2931

>  <Formula> (1,494)
C27H45N5O5

>  <MolWeight> (1,494)
519.6767

>  <Item Name> (1,494)
Boceprevir

>  <Catalog Number> (1,494)
S3733

>  <Synonyms> (1,494)
N/A

>  <Target> (1,494)
hepatitis C virus (HCV) protease

>  <Form> (1,494)
free base

>  <URL> (1,494)
http://www.selleckchem.com/products/boceprevir.html

>  <CAS Number> (1,494)
394730-60-0

>  <ALogP> (1,494)
1.623

>  <HBA_Count> (1,494)
5

>  <HBD_Count> (1,494)
4

>  <Num_RotatableBonds> (1,494)
10

$$$$
S3750 Sodium benzoate.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,495)
2934

>  <Formula> (1,495)
C7H5NaO2

>  <MolWeight> (1,495)
144.10317

>  <Item Name> (1,495)
Sodium benzoate

>  <Catalog Number> (1,495)
S3750

>  <Synonyms> (1,495)
Benzoic acid sodium salt

>  <Target> (1,495)
Antifection

>  <Form> (1,495)
sodium salt

>  <URL> (1,495)
http://www.selleckchem.com/products/sodium-benzoate.html

>  <CAS Number> (1,495)
532-32-1

>  <ALogP> (1,495)
-0.015

>  <HBA_Count> (1,495)
0

>  <HBD_Count> (1,495)
0

>  <Num_RotatableBonds> (1,495)
1

$$$$
S3730 Metaxalone.cdx
csChFnd80/05111810312D

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 14 16  2  0  0  0  0
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M  END
>  <Mol_ID> (1,496)
2937

>  <Formula> (1,496)
C12H15NO3

>  <MolWeight> (1,496)
221.2524

>  <Item Name> (1,496)
Metaxalone

>  <Catalog Number> (1,496)
S3730

>  <Synonyms> (1,496)
Skelaxin, Methaxalonum, Zorane

>  <Target> (1,496)
Others

>  <Form> (1,496)
free base

>  <URL> (1,496)
http://www.selleckchem.com/products/metaxalone.html

>  <CAS Number> (1,496)
1665-48-1

>  <ALogP> (1,496)
2.468

>  <HBA_Count> (1,496)
3

>  <HBD_Count> (1,496)
1

>  <Num_RotatableBonds> (1,496)
3

$$$$
S3747 Levothyroxine sodium.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,497)
2938

>  <Formula> (1,497)
C15H10I4NNaO4

>  <MolWeight> (1,497)
798.85185

>  <Item Name> (1,497)
Levothyroxine sodium

>  <Catalog Number> (1,497)
S3747

>  <Synonyms> (1,497)
L-T4 sodium, L-Thyroxine sodium, LT4 sodium

>  <Target> (1,497)
Thyroid hormone receptor

>  <Form> (1,497)
sodium salt

>  <URL> (1,497)
http://www.selleckchem.com/products/levothyroxine-sodium.html

>  <CAS Number> (1,497)
55-03-8

>  <ALogP> (1,497)
3.031

>  <HBA_Count> (1,497)
1

>  <HBD_Count> (1,497)
2

>  <Num_RotatableBonds> (1,497)
5

$$$$
S3734 Albiglutide.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,498)
2939

>  <Formula> (1,498)
C148H224N40O45

>  <MolWeight> (1,498)
3283.60316

>  <Item Name> (1,498)
Albiglutide

>  <Catalog Number> (1,498)
S3734

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
GLP-1R

>  <Form> (1,498)
free base

>  <URL> (1,498)
http://www.selleckchem.com/products/albiglutide.html

>  <CAS Number> (1,498)
782500-75-8

>  <ALogP> (1,498)
-19.687

>  <HBA_Count> (1,498)
36

>  <HBD_Count> (1,498)
44

>  <Num_RotatableBonds> (1,498)
109

$$$$
S3729 Iron sucrose.cdx
csChFnd80/05111810312D

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   12.0352    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,499)
2940

>  <Formula> (1,499)
C18H24Fe2O24

>  <MolWeight> (1,499)
736.05876

>  <Item Name> (1,499)
Iron sucrose

>  <Catalog Number> (1,499)
S3729

>  <Synonyms> (1,499)
Iron saccharate, Sucroferric oxyhydroxide

>  <Target> (1,499)
Others

>  <Form> (1,499)
Iron saccharate

>  <URL> (1,499)
http://www.selleckchem.com/products/iron-sucrose.html

>  <CAS Number> (1,499)
8047-67-4

>  <ALogP> (1,499)
-16.899

>  <HBA_Count> (1,499)
0

>  <HBD_Count> (1,499)
12

>  <Num_RotatableBonds> (1,499)
15

$$$$
S3736 Fondaparinux Sodium.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,500)
2941

>  <Formula> (1,500)
C31H43N3Na10O49S8

>  <MolWeight> (1,500)
1728.08152

>  <Item Name> (1,500)
Fondaparinux Sodium

>  <Catalog Number> (1,500)
S3736

>  <Synonyms> (1,500)
Natural heparin pentasaccharide Sodium

>  <Target> (1,500)
Factor Xa

>  <Form> (1,500)
decasodium salt

>  <URL> (1,500)
http://www.selleckchem.com/products/fondaparinux-sodium.html

>  <CAS Number> (1,500)
114870-03-0

>  <ALogP> (1,500)
-32.806

>  <HBA_Count> (1,500)
15

>  <HBD_Count> (1,500)
9

>  <Num_RotatableBonds> (1,500)
30

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,501)
2942

>  <Formula> (1,501)
C40H54N4O10S

>  <MolWeight> (1,501)
782.94256

>  <Item Name> (1,501)
Quinidine sulfate

>  <Catalog Number> (1,501)
S3751

>  <Synonyms> (1,501)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (1,501)
sodium channels

>  <Form> (1,501)
sulfate dihydrate

>  <URL> (1,501)
http://www.selleckchem.com/products/quinidine-sulfate.html

>  <CAS Number> (1,501)
6591-63-5

>  <ALogP> (1,501)
4.446

>  <HBA_Count> (1,501)
4

>  <HBD_Count> (1,501)
2

>  <Num_RotatableBonds> (1,501)
8

$$$$
S3664 Flupenthixol dihydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,502)
2943

>  <Formula> (1,502)
C23H27Cl2F3N2OS

>  <MolWeight> (1,502)
507.4394896

>  <Item Name> (1,502)
Flupenthixol dihydrochloride

>  <Catalog Number> (1,502)
S3664

>  <Synonyms> (1,502)
N/A

>  <Target> (1,502)
dopamine receptors

>  <Form> (1,502)
dihydrochloride

>  <URL> (1,502)
http://www.selleckchem.com/products/flupenthixol-dihydrochloride.html

>  <CAS Number> (1,502)
51529-01-2

>  <ALogP> (1,502)
5.583

>  <HBA_Count> (1,502)
0

>  <HBD_Count> (1,502)
1

>  <Num_RotatableBonds> (1,502)
6

$$$$
S3741 Benznidazole.cdx
csChFnd80/05111810312D

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    2.8830    0.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    3.6202    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,503)
2944

>  <Formula> (1,503)
C12H12N4O3

>  <MolWeight> (1,503)
260.24868

>  <Item Name> (1,503)
Benznidazole

>  <Catalog Number> (1,503)
S3741

>  <Synonyms> (1,503)
Radanil

>  <Target> (1,503)
Antifection

>  <Form> (1,503)
free base

>  <URL> (1,503)
http://www.selleckchem.com/products/benznidazole.html

>  <CAS Number> (1,503)
22994-85-0

>  <ALogP> (1,503)
1.002

>  <HBA_Count> (1,503)
2

>  <HBD_Count> (1,503)
1

>  <Num_RotatableBonds> (1,503)
5

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/05111810312D

 12 10  0  0  0  0  0  0  0  0999 V2000
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    4.8279    1.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149    2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   12
?0.5Ca2+?
M  END
>  <Mol_ID> (1,504)
2945

>  <Formula> (1,504)
C5H10NO4RS-

>  <MolWeight> (1,504)
180.2022

>  <Item Name> (1,504)
Acamprosate CalciuM

>  <Catalog Number> (1,504)
S3748

>  <Synonyms> (1,504)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate

>  <Target> (1,504)
GABA Receptor

>  <Form> (1,504)
calcium salt

>  <URL> (1,504)
http://www.selleckchem.com/products/acamprosate-calcium.html

>  <CAS Number> (1,504)
77337-73-6

>  <ALogP> (1,504)
-2.67

>  <HBA_Count> (1,504)
1

>  <HBD_Count> (1,504)
1

>  <Num_RotatableBonds> (1,504)
4

$$$$
Colchicine.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,505)
2946

>  <Formula> (1,505)
C22H25NO6

>  <MolWeight> (1,505)
399.437

>  <Item Name> (1,505)
Colchicine

>  <Catalog Number> (1,505)
S2284

>  <Synonyms> (1,505)
Colchineos, Colchisol, Colcin

>  <Target> (1,505)
Microtubule Associated inhibitor

>  <Form> (1,505)
free base

>  <URL> (1,505)
http://www.selleckchem.com/products/colchicine.html

>  <CAS Number> (1,505)
64-86-8

>  <ALogP> (1,505)
2.044

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6

>  <HBD_Count> (1,505)
1

>  <Num_RotatableBonds> (1,505)
5

$$$$
octocrylene.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,506)
2948

>  <Formula> (1,506)
C24H27NO2

>  <MolWeight> (1,506)
361.47668

>  <Item Name> (1,506)
Octocrylene

>  <Catalog Number> (1,506)
S1750

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
Others

>  <Form> (1,506)
free base

>  <URL> (1,506)
http://www.selleckchem.com/products/octocrylene.html

>  <CAS Number> (1,506)
6197-30-4

>  <ALogP> (1,506)
6.487

>  <HBA_Count> (1,506)
2

>  <HBD_Count> (1,506)
0

>  <Num_RotatableBonds> (1,506)
10

$$$$
S3681.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,507)
2954

>  <Formula> (1,507)
C31H52O3

>  <MolWeight> (1,507)
472.74278

>  <Item Name> (1,507)
Vitamin E Acetate

>  <Catalog Number> (1,507)
S3681

>  <Synonyms> (1,507)
Tocopherol acetate

>  <Target> (1,507)
Others

>  <Form> (1,507)
free base

>  <URL> (1,507)
http://www.selleckchem.com/products/vitamin-e-acetate.html

>  <CAS Number> (1,507)
58-95-7

>  <ALogP> (1,507)
10.45

>  <HBA_Count> (1,507)
3

>  <HBD_Count> (1,507)
0

>  <Num_RotatableBonds> (1,507)
14

$$$$
>  <Mol_ID> (1,508)
2956

>  <Item Name> (1,508)
Pramlintide Acetate

>  <Catalog Number> (1,508)
P1063

>  <Form> (1,508)
Acetate

>  <CAS Number> (1,508)
151126-32-8

$$$$

csChFnd80/05111810312D

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>  <Mol_ID> (1,509)
2957

>  <Formula> (1,509)
C21H21FN6O

>  <MolWeight> (1,509)
392.4294432

>  <Item Name> (1,509)
Dovitinib (TKI-258, CHIR-258)

>  <Catalog Number> (1,509)
S1018

>  <Synonyms> (1,509)
CHIR-258

>  <Target> (1,509)
c-Kit, FGFR, Flt, VEGFR, PDGFR

>  <Form> (1,509)
Citrate

>  <URL> (1,509)
http://www.selleckchem.com/products/CHIR-258.html

>  <CAS Number> (1,509)
405169-16-6

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2

$$$$
Imatinib Mesylate.cdx
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589.7084

>  <Item Name> (1,510)
Imatinib Mesylate (STI571)

>  <Catalog Number> (1,510)
S1026

>  <Synonyms> (1,510)
Glivec, CGP-57148B, STI-571

>  <Target> (1,510)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (1,510)
Mesylate

>  <URL> (1,510)
http://www.selleckchem.com/products/Imatinib-Mesylate.html

>  <CAS Number> (1,510)
220127-57-1

>  <ALogP> (1,510)
3.806

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2

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7

$$$$

csChFnd80/05111810312D

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>  <Mol_ID> (1,511)
2959

>  <Formula> (1,511)
C26H33FN4O7

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532.5612232

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Sunitinib Malate (Sutent)

>  <Catalog Number> (1,511)
S1042

>  <Synonyms> (1,511)
SU-11248

>  <Target> (1,511)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (1,511)
Malate

>  <URL> (1,511)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

>  <CAS Number> (1,511)
341031-54-7

>  <ALogP> (1,511)
-1.049

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4

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4

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10

$$$$
s1023.cdx
csChFnd80/05111810312D

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>  <Formula> (1,512)
C22H24ClN3O4

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429.89666

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Erlotinib(OSI-744)

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S1023

>  <Synonyms> (1,512)
(CP358774, NSC 718781) HCl

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EGFR

>  <Form> (1,512)
Hydrochloride

>  <URL> (1,512)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

>  <CAS Number> (1,512)
183319-69-9

>  <ALogP> (1,512)
4.691

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10

$$$$
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Cabozantinib (XL184, BMS-907351)

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BMS-907351

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VEGFR, c-Met, Flt, Tie-2, c-Kit

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Free Base

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$$$$
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csChFnd80/05111810312D

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$$$$
prasugrel.cdx
csChFnd80/05111810312D

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$$$$
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?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (1,516)
2964

>  <Formula> (1,516)
C13H14N2R2

>  <MolWeight> (1,516)
198.26366

>  <Item Name> (1,516)
Tacrine hydrochloride hydrate

>  <Catalog Number> (1,516)
S3639

>  <Synonyms> (1,516)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (1,516)
cholinesterase

>  <Form> (1,516)
hydrochloride h

>  <URL> (1,516)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

>  <CAS Number> (1,516)
206658-92-6

>  <ALogP> (1,516)
4.258

>  <HBA_Count> (1,516)
1

>  <HBD_Count> (1,516)
1

>  <Num_RotatableBonds> (1,516)
0

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/05111810312D

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    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    3.3493    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  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  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,517)
2965

>  <Formula> (1,517)
C14H10Cl2NNaO2

>  <MolWeight> (1,517)
318.13047

>  <Item Name> (1,517)
Diclofenac Sodium

>  <Catalog Number> (1,517)
S1903

>  <Synonyms> (1,517)
Voltaren, Solaraze, Ecofenac

>  <Target> (1,517)
COX

>  <Form> (1,517)
Sodium Salt

>  <URL> (1,517)
http://www.selleckchem.com/products/Diclofenac-sodium.html

>  <CAS Number> (1,517)
15307-79-6

>  <ALogP> (1,517)
2.899

>  <HBA_Count> (1,517)
0

>  <HBD_Count> (1,517)
1

>  <Num_RotatableBonds> (1,517)
4

$$$$
Prucalopride.cdx
csChFnd80/05111810312D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2236   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
 10  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,518)
2966

>  <Formula> (1,518)
C18H26ClN3O3

>  <MolWeight> (1,518)
367.87034

>  <Item Name> (1,518)
Prucalopride

>  <Catalog Number> (1,518)
S2875

>  <Synonyms> (1,518)
N/A

>  <Target> (1,518)
5-HT Receptor

>  <Form> (1,518)
Free Base

>  <URL> (1,518)
http://www.selleckchem.com/products/prucalopride.html

>  <CAS Number> (1,518)
179474-81-8

>  <ALogP> (1,518)
1.056

>  <HBA_Count> (1,518)
3

>  <HBD_Count> (1,518)
2

>  <Num_RotatableBonds> (1,518)
6

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/05111810312D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5410    3.8848    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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 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 13 20  2  0  0  0  0
  7 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,519)
2968

>  <Formula> (1,519)
C18H20ClN3O

>  <MolWeight> (1,519)
329.8239

>  <Item Name> (1,519)
Ondansetron hydrochloride (Zofran)

>  <Catalog Number> (1,519)
S1390

>  <Synonyms> (1,519)
Ondemet, Emeset, Emetron

>  <Target> (1,519)
5-HT Receptor

>  <Form> (1,519)
Hydrochloride

>  <URL> (1,519)
http://www.selleckchem.com/products/Ondansetron-hydrochloride.html

>  <CAS Number> (1,519)
99614-01-4

>  <ALogP> (1,519)
3.016

>  <HBA_Count> (1,519)
2

>  <HBD_Count> (1,519)
0

>  <Num_RotatableBonds> (1,519)
2

$$$$
Sildenafil citrate.cdx
csChFnd80/05111810312D

 46 48  0  0  0  0  0  0  0  0999 V2000
    4.0082    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    7.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    9.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000   10.5995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (1,520)
2969

>  <Formula> (1,520)
C28H38N6O11S

>  <MolWeight> (1,520)
666.69992

>  <Item Name> (1,520)
Sildenafil citrate

>  <Catalog Number> (1,520)
S1431

>  <Synonyms> (1,520)
Viagra, Revatio

>  <Target> (1,520)
PDE

>  <Form> (1,520)
Citrate

>  <URL> (1,520)
http://www.selleckchem.com/products/Sildenafil-citrate.html

>  <CAS Number> (1,520)
171599-83-0

>  <ALogP> (1,520)
-2.107

>  <HBA_Count> (1,520)
9

>  <HBD_Count> (1,520)
1

>  <Num_RotatableBonds> (1,520)
12

$$$$
Fludarabine.cdx
csChFnd80/05111810312D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
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  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (1,521)
2970

>  <Formula> (1,521)
C10H12FN5O4

>  <MolWeight> (1,521)
285.2317832

>  <Item Name> (1,521)
Fludarabine (Fludara)

>  <Catalog Number> (1,521)
S1491

>  <Synonyms> (1,521)
F-ara-A, NSC 118218

>  <Target> (1,521)
STAT, DNA/RNA Synthesis

>  <Form> (1,521)
Free Base

>  <URL> (1,521)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

>  <CAS Number> (1,521)
21679-14-1

>  <ALogP> (1,521)
-1.312

>  <HBA_Count> (1,521)
4

>  <HBD_Count> (1,521)
4

>  <Num_RotatableBonds> (1,521)
2

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/05111810312D

 30 33  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
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    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
    4.8455    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
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    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  2  7  2  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 12 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
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
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 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  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  6  0  0  0
M  END
>  <Mol_ID> (1,522)
2971

>  <Formula> (1,522)
C22H29FO5

>  <MolWeight> (1,522)
392.4610632

>  <Item Name> (1,522)
Betamethasone (Celestone)

>  <Catalog Number> (1,522)
S1500

>  <Synonyms> (1,522)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470

>  <Target> (1,522)
Glucocorticoid Receptor

>  <Form> (1,522)
Free Base

>  <URL> (1,522)
http://www.selleckchem.com/products/Betamethasone-(Celestone).html

>  <CAS Number> (1,522)
378-44-9

>  <ALogP> (1,522)
1.708

>  <HBA_Count> (1,522)
2

>  <HBD_Count> (1,522)
2

>  <Num_RotatableBonds> (1,522)
2

$$$$
Ampicillin sodium.cdx
csChFnd80/05111810312D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.7413    2.9880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.2790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2255    4.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    5.2408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4413    4.2004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6537    3.5004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9537    2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6938    0.9899    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7039    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.3161    0.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7929    6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    2.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3483    3.2351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6336    1.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0060    3.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7207    5.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0830    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4353    7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4253    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0629    4.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3382    2.2452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    5.5527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  1  5  1  0  0  0  0
  8  9  2  0  0  0  0
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  2  8  1  1  0  0  0
  7 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 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
 19 24  2  0  0  0  0
 16 19  1  0  0  0  0
 16 25  1  1  0  0  0
  6 18  1  6  0  0  0
  5 26  1  1  0  0  0
M  END
>  <Mol_ID> (1,523)
2973

>  <Formula> (1,523)
C16H18N3NaO4S

>  <MolWeight> (1,523)
371.38659

>  <Item Name> (1,523)
Ampicillin sodium

>  <Catalog Number> (1,523)
S3170

>  <Synonyms> (1,523)
N/A

>  <Target> (1,523)
Antifection

>  <Form> (1,523)
Sodium

>  <URL> (1,523)
http://www.selleckchem.com/products/ampicillin-sodium.html

>  <CAS Number> (1,523)
69-52-3

>  <ALogP> (1,523)
-1.292

>  <HBA_Count> (1,523)
2

>  <HBD_Count> (1,523)
2

>  <Num_RotatableBonds> (1,523)
4

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/05111810312D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,524)
2974

>  <Formula> (1,524)
C5H4N4O

>  <MolWeight> (1,524)
136.11146

>  <Item Name> (1,524)
Allopurinol (Zyloprim)

>  <Catalog Number> (1,524)
S1630

>  <Synonyms> (1,524)
Aloprim

>  <Target> (1,524)
Others

>  <Form> (1,524)
Free Base

>  <URL> (1,524)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

>  <CAS Number> (1,524)
315-30-0

>  <ALogP> (1,524)
-2.125

>  <HBA_Count> (1,524)
3

>  <HBD_Count> (1,524)
2

>  <Num_RotatableBonds> (1,524)
0

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/05111810312D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  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  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (1,525)
2975

>  <Formula> (1,525)
C28H37FO7

>  <MolWeight> (1,525)
504.5875832

>  <Item Name> (1,525)
Betamethasone Dipropionate (Diprolene)

>  <Catalog Number> (1,525)
S1688

>  <Synonyms> (1,525)
Diprospan, Diprolene, Diprosone, Diprolene AF

>  <Target> (1,525)
Glucocorticoid Receptor

>  <Form> (1,525)
Free Base

>  <URL> (1,525)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

>  <CAS Number> (1,525)
5593-20-4

>  <ALogP> (1,525)
3.8

>  <HBA_Count> (1,525)
6

>  <HBD_Count> (1,525)
1

>  <Num_RotatableBonds> (1,525)
8

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/05111810312D

 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> (1,526)
2976

>  <Formula> (1,526)
C9H11F2N3O4

>  <MolWeight> (1,526)
263.1981464

>  <Item Name> (1,526)
Gemcitabine (Gemzar)

>  <Catalog Number> (1,526)
S1714

>  <Synonyms> (1,526)
Gemzar

>  <Target> (1,526)
Autophagy,DNA/RNA Synthesis

>  <Form> (1,526)
Free Base

>  <URL> (1,526)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

>  <CAS Number> (1,526)
95058-81-4

>  <ALogP> (1,526)
-1.394

>  <HBA_Count> (1,526)
3

>  <HBD_Count> (1,526)
3

>  <Num_RotatableBonds> (1,526)
2

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/05111810312D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.9397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397    4.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    4.0124    0.0000 O   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    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6800    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8855    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    3.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3020    4.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926    2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5098    3.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3050    1.3945    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
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  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  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,527)
2977

>  <Formula> (1,527)
C22H31NO3

>  <MolWeight> (1,527)
357.48644

>  <Item Name> (1,527)
Oxybutynin (Ditropan)

>  <Catalog Number> (1,527)
S1754

>  <Synonyms> (1,527)
Ditropan, Lyrinel XL, Oxytrol

>  <Target> (1,527)
AChR

>  <Form> (1,527)
Free Base

>  <URL> (1,527)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

>  <CAS Number> (1,527)
5633-20-5

>  <ALogP> (1,527)
4.646

>  <HBA_Count> (1,527)
2

>  <HBD_Count> (1,527)
0

>  <Num_RotatableBonds> (1,527)
10

$$$$
RANEXA (ranolazine).cdx
csChFnd80/05111810312D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.8951    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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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 18  1  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 23 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 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,528)
2978

>  <Formula> (1,528)
C24H33N3O4

>  <MolWeight> (1,528)
427.53652

>  <Item Name> (1,528)
Ranolazine (Ranexa)

>  <Catalog Number> (1,528)
S1799

>  <Synonyms> (1,528)
Ranexa

>  <Target> (1,528)
Calcium Channel

>  <Form> (1,528)
Free Base

>  <URL> (1,528)
http://www.selleckchem.com/products/Ranolazine(Ranexa).html

>  <CAS Number> (1,528)
95635-55-5

>  <ALogP> (1,528)
2.991

>  <HBA_Count> (1,528)
3

>  <HBD_Count> (1,528)
2

>  <Num_RotatableBonds> (1,528)
9

$$$$
Amiloride hydrochloride.cdx
csChFnd80/05111810312D

 16 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
    1.2124    0.7024    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
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 N   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
    7.2831    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376    5.3651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,529)
2979

>  <Formula> (1,529)
C6H9Cl2N7O

>  <MolWeight> (1,529)
266.08796

>  <Item Name> (1,529)
Amiloride hydrochloride (Midamor)

>  <Catalog Number> (1,529)
S1811

>  <Synonyms> (1,529)
Midamor, Colectril, Amipramizide, Guanamprazine hydrochloride

>  <Target> (1,529)
Sodium Channel,Calcium Channel

>  <Form> (1,529)
Hydrochloride

>  <URL> (1,529)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

>  <CAS Number> (1,529)
2016-88-8

>  <ALogP> (1,529)
-0.366

>  <HBA_Count> (1,529)
3

>  <HBD_Count> (1,529)
4

>  <Num_RotatableBonds> (1,529)
2

$$$$
Amlodipine besylate.cdx
csChFnd80/05111810312D

 38 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,530)
2980

>  <Formula> (1,530)
C26H31ClN2O8S

>  <MolWeight> (1,530)
567.05094

>  <Item Name> (1,530)
Amlodipine besylate (Norvasc)

>  <Catalog Number> (1,530)
S1813

>  <Synonyms> (1,530)
Istin

>  <Target> (1,530)
Calcium Channel

>  <Form> (1,530)
Besylate

>  <URL> (1,530)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

>  <CAS Number> (1,530)
111470-99-6

>  <ALogP> (1,530)
2.739

>  <HBA_Count> (1,530)
5

>  <HBD_Count> (1,530)
2

>  <Num_RotatableBonds> (1,530)
11

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,531)
2981

>  <Formula> (1,531)
C18H20FN3O4

>  <MolWeight> (1,531)
361.3675032

>  <Item Name> (1,531)
Levofloxacin (Levaquin)

>  <Catalog Number> (1,531)
S1940

>  <Synonyms> (1,531)
Levaquin, Tavanic

>  <Target> (1,531)
Topoisomerase

>  <Form> (1,531)
Free Base

>  <URL> (1,531)
http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

>  <CAS Number> (1,531)
100986-85-4

>  <ALogP> (1,531)
-1.374

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3

>  <HBD_Count> (1,531)
0

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2

$$$$
Naftopidil.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,532)
2983

>  <Formula> (1,532)
C24H28N2O3

>  <MolWeight> (1,532)
392.49072

>  <Item Name> (1,532)
Naftopidil (Flivas)

>  <Catalog Number> (1,532)
S2126

>  <Synonyms> (1,532)
KT-611, BM-15275

>  <Target> (1,532)
Adrenergic Receptor

>  <Form> (1,532)
Free Base

>  <URL> (1,532)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

>  <CAS Number> (1,532)
57149-07-2

>  <ALogP> (1,532)
3.962

>  <HBA_Count> (1,532)
2

>  <HBD_Count> (1,532)
1

>  <Num_RotatableBonds> (1,532)
7

$$$$
MLN2238.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,533)
2984

>  <Formula> (1,533)
C14H19BCl2N2O4

>  <MolWeight> (1,533)
361.02866

>  <Item Name> (1,533)
Ixazomib (MLN2238)

>  <Catalog Number> (1,533)
S2180

>  <Synonyms> (1,533)
N/A

>  <Target> (1,533)
Proteasome

>  <Form> (1,533)
Free Base

>  <URL> (1,533)
http://www.selleckchem.com/products/MLN-2238.html

>  <CAS Number> (1,533)
1072833-77-2

>  <ALogP> (1,533)
3.344

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2

>  <HBD_Count> (1,533)
2

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7

$$$$
Azithromycin.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,534)
2986

>  <Formula> (1,534)
C38H72N2O12

>  <MolWeight> (1,534)
748.98448

>  <Item Name> (1,534)
Azithromycin

>  <Catalog Number> (1,534)
s1835

>  <Synonyms> (1,534)
CP-62993, XZ-450

>  <Target> (1,534)
autophagy

>  <Form> (1,534)
Free Base

>  <URL> (1,534)
http://www.selleckchem.com/products/azithromycin-zithromax.h

>  <CAS Number> (1,534)
83905-01-5

>  <ALogP> (1,534)
2.078

>  <HBA_Count> (1,534)
7

>  <HBD_Count> (1,534)
3

>  <Num_RotatableBonds> (1,534)
7

$$$$
Manidipine HCl.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,535)
2987

>  <Formula> (1,535)
C35H40Cl2N4O6

>  <MolWeight> (1,535)
683.6213

>  <Item Name> (1,535)
Manidipine dihydrochloride (CV-4093)

>  <Catalog Number> (1,535)
S2482

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
Calcium Channel

>  <Form> (1,535)
Dihydrochloride

>  <URL> (1,535)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

>  <CAS Number> (1,535)
89226-75-5

>  <ALogP> (1,535)
5.822

>  <HBA_Count> (1,535)
4

>  <HBD_Count> (1,535)
1

>  <Num_RotatableBonds> (1,535)
12

$$$$
Rosiglitazone maleate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,536)
2988

>  <Formula> (1,536)
C22H23N3O7S

>  <MolWeight> (1,536)
473.49892

>  <Item Name> (1,536)
Rosiglitazone maleate

>  <Catalog Number> (1,536)
S2505

>  <Synonyms> (1,536)
N/A

>  <Target> (1,536)
PPAR

>  <Form> (1,536)
Maleate

>  <URL> (1,536)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

>  <CAS Number> (1,536)
155141-29-0

>  <ALogP> (1,536)
3.307

>  <HBA_Count> (1,536)
6

>  <HBD_Count> (1,536)
1

>  <Num_RotatableBonds> (1,536)
9

$$$$
Phenytoin.cdx
csChFnd80/05111810312D

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    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,537)
2989

>  <Formula> (1,537)
C15H12N2O2

>  <MolWeight> (1,537)
252.26798

>  <Item Name> (1,537)
Phenytoin (Lepitoin)

>  <Catalog Number> (1,537)
S2525

>  <Synonyms> (1,537)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (1,537)
Sodium Channel

>  <Form> (1,537)
Free Base

>  <URL> (1,537)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

>  <CAS Number> (1,537)
57-41-0

>  <ALogP> (1,537)
2.105

>  <HBA_Count> (1,537)
2

>  <HBD_Count> (1,537)
2

>  <Num_RotatableBonds> (1,537)
2

$$$$
Ciclopirox.cdx
csChFnd80/05111810312D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,538)
2990

>  <Formula> (1,538)
C12H17NO2

>  <MolWeight> (1,538)
207.26888

>  <Item Name> (1,538)
Ciclopirox (Penlac)

>  <Catalog Number> (1,538)
S2528

>  <Synonyms> (1,538)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b

>  <Target> (1,538)
ATPase

>  <Form> (1,538)
Free Base

>  <URL> (1,538)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

>  <CAS Number> (1,538)
29342-05-0

>  <ALogP> (1,538)
2.489

>  <HBA_Count> (1,538)
1

>  <HBD_Count> (1,538)
0

>  <Num_RotatableBonds> (1,538)
1

$$$$
Miconazole.cdx
csChFnd80/05111810312D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    3.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,539)
2991

>  <Formula> (1,539)
C18H14Cl4N2O

>  <MolWeight> (1,539)
416.12856

>  <Item Name> (1,539)
Miconazole (Monistat)

>  <Catalog Number> (1,539)
S2536

>  <Synonyms> (1,539)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase

>  <Target> (1,539)
Others

>  <Form> (1,539)
Free Base

>  <URL> (1,539)
http://www.selleckchem.com/products/Miconazole-Monistat.html

>  <CAS Number> (1,539)
22916-47-8

>  <ALogP> (1,539)
5.645

>  <HBA_Count> (1,539)
2

>  <HBD_Count> (1,539)
0

>  <Num_RotatableBonds> (1,539)
6

$$$$
erythromycin.cdx
csChFnd80/05111810312D

 52 54  0  0  0  0  0  0  0  0999 V2000
    6.2951    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    9.6679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2951   10.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   10.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1951    9.6679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8951    8.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   12.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    9.6679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0951    8.4554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7951    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7000    6.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5827   10.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    7.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    3.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    4.8223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    9.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   12.0885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9927    7.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.7788    6.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1264    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3521    3.7835    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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 28  1  1  0  0  0  0
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 39 34  1  0  0  0  0
 23 35  1  0  0  0  0
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 38 37  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  6  0  0  0
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 30 48  1  1  0  0  0
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 31 50  1  1  0  0  0
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M  END
>  <Mol_ID> (1,540)
2992

>  <Formula> (1,540)
C37H67NO13

>  <MolWeight> (1,540)
733.92678

>  <Item Name> (1,540)
Erythromycin

>  <Catalog Number> (1,540)
s1635

>  <Synonyms> (1,540)
E-Mycin

>  <Target> (1,540)
Antifection

>  <Form> (1,540)
Free Base

>  <URL> (1,540)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

>  <CAS Number> (1,540)
114-07-8

>  <ALogP> (1,540)
1.792

>  <HBA_Count> (1,540)
8

>  <HBD_Count> (1,540)
3

>  <Num_RotatableBonds> (1,540)
7

$$$$
Rosiglitazone.cdx
csChFnd80/05111810312D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,541)
2993

>  <Formula> (1,541)
C18H19N3O3S

>  <MolWeight> (1,541)
357.42676

>  <Item Name> (1,541)
Rosiglitazone (Avandia)

>  <Catalog Number> (1,541)
S2556

>  <Synonyms> (1,541)
Avandia, BRL-49653

>  <Target> (1,541)
PPAR

>  <Form> (1,541)
Free Base

>  <URL> (1,541)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

>  <CAS Number> (1,541)
122320-73-4

>  <ALogP> (1,541)
3.268

>  <HBA_Count> (1,541)
4

>  <HBD_Count> (1,541)
1

>  <Num_RotatableBonds> (1,541)
7

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/05111810312D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,542)
2994

>  <Formula> (1,542)
C24H34O4

>  <MolWeight> (1,542)
386.52436

>  <Item Name> (1,542)
Medroxyprogesterone acetate

>  <Catalog Number> (1,542)
S2567

>  <Synonyms> (1,542)
Medroxyprogesterone 17-acetate, MPA

>  <Target> (1,542)
Estrogen/progestogen Receptor

>  <Form> (1,542)
Free Base

>  <URL> (1,542)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

>  <CAS Number> (1,542)
71-58-9

>  <ALogP> (1,542)
3.755

>  <HBA_Count> (1,542)
4

>  <HBD_Count> (1,542)
0

>  <Num_RotatableBonds> (1,542)
3

$$$$
Fenoprofen calcium.cdx
csChFnd80/05111810312D

 37 38  0  0  0  0  0  0  0  0999 V2000
    9.6826    4.9681    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
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    3.5790    5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3789    2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4789    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3789    5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790    6.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    7.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,543)
2995

>  <Formula> (1,543)
C30H26CaO6

>  <MolWeight> (1,543)
522.60184

>  <Item Name> (1,543)
Fenoprofen calcium

>  <Catalog Number> (1,543)
S1823

>  <Synonyms> (1,543)
Nalfon

>  <Target> (1,543)
Immunology & Inflammation related

>  <Form> (1,543)
Calcium salt

>  <URL> (1,543)
http://www.selleckchem.com/products/fenoprofen-calcium.html

>  <CAS Number> (1,543)
34597-40-5

>  <ALogP> (1,543)
4.086

>  <HBA_Count> (1,543)
2

>  <HBD_Count> (1,543)
0

>  <Num_RotatableBonds> (1,543)
8

$$$$
Pramipexole.cdx
csChFnd80/05111810312D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  1  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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M  END
>  <Mol_ID> (1,544)
2996

>  <Formula> (1,544)
C10H17N3S

>  <MolWeight> (1,544)
211.32708

>  <Item Name> (1,544)
Pramipexole (Mirapex)

>  <Catalog Number> (1,544)
S2460

>  <Synonyms> (1,544)
Mirapexin, Sifrol

>  <Target> (1,544)
Dopamine Receptor

>  <Form> (1,544)
Free Base

>  <URL> (1,544)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

>  <CAS Number> (1,544)
104632-26-0

>  <ALogP> (1,544)
1.383

>  <HBA_Count> (1,544)
1

>  <HBD_Count> (1,544)
2

>  <Num_RotatableBonds> (1,544)
3

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/05111810312D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9370    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,545)
2997

>  <Formula> (1,545)
C21H22ClN

>  <MolWeight> (1,545)
323.85908

>  <Item Name> (1,545)
Cyproheptadine hydrochloride (Periactin)

>  <Catalog Number> (1,545)
S2044

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
Histamine Receptor

>  <Form> (1,545)
Hydrochloride

>  <URL> (1,545)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

>  <CAS Number> (1,545)
969-33-5

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4.744

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$$$$
Acetylcholine chloride.cdx
csChFnd80/05111810312D

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C7H16ClNO2

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Acetylcholine chloride

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S1805

>  <Synonyms> (1,546)
N/A

>  <Form> (1,546)
Chloride

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http://www.selleckchem.com/products/Acetylcholine-chloride.html

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60-31-1

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$$$$
Pefloxacine mesylate.cdx
csChFnd80/05111810312D

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2999

>  <Formula> (1,547)
C18H24FN3O6S

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429.4630632

>  <Item Name> (1,547)
Pefloxacin mesylate

>  <Catalog Number> (1,547)
S1855

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
Antifection

>  <Form> (1,547)
Mesylate

>  <URL> (1,547)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

>  <CAS Number> (1,547)
70458-95-6

>  <ALogP> (1,547)
-1.618

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3

$$$$
Atazanavir Sulfate.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,548)
3001

>  <Formula> (1,548)
C38H54N6O11S

>  <MolWeight> (1,548)
802.93396

>  <Item Name> (1,548)
Atazanavir sulfate

>  <Catalog Number> (1,548)
S1457

>  <Synonyms> (1,548)
BMS-232632-05, Reyataz

>  <Target> (1,548)
HIV Protease

>  <Form> (1,548)
Sulfate

>  <URL> (1,548)
http://www.selleckchem.com/products/Atazanavir.html

>  <CAS Number> (1,548)
229975-97-7

>  <ALogP> (1,548)
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>  <HBA_Count> (1,548)
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$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/05111810312D

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3002

>  <Formula> (1,549)
C14H22N2O

>  <MolWeight> (1,549)
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>  <Item Name> (1,549)
Lidocaine (Alphacaine)

>  <Catalog Number> (1,549)
S1357

>  <Synonyms> (1,549)
Alphacaine, Xylocaine, lignocaine

>  <Target> (1,549)
Histamine Receptor

>  <Form> (1,549)
Free Base

>  <URL> (1,549)
http://www.selleckchem.com/products/Lidocaine.html

>  <CAS Number> (1,549)
137-58-6

>  <ALogP> (1,549)
2.626

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1

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5

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/05111810312D

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   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8954    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2906    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    6.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7979    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  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
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
  6 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 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,550)
3003

>  <Formula> (1,550)
C18H30ClNO3

>  <MolWeight> (1,550)
343.8887

>  <Item Name> (1,550)
Betaxolol hydrochloride (Betoptic)

>  <Catalog Number> (1,550)
S1827

>  <Synonyms> (1,550)
Lokren ,Kerlone

>  <Target> (1,550)
Adrenergic Receptor

>  <Form> (1,550)
Hydrochloride

>  <URL> (1,550)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

>  <CAS Number> (1,550)
63659-19-8

>  <ALogP> (1,550)
2.959

>  <HBA_Count> (1,550)
2

>  <HBD_Count> (1,550)
2

>  <Num_RotatableBonds> (1,550)
11

$$$$
Epinephrine HCl.cdx
csChFnd80/05111810312D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,551)
3004

>  <Formula> (1,551)
C9H14ClNO3

>  <MolWeight> (1,551)
219.66536

>  <Item Name> (1,551)
Epinephrine HCl (Adrenaline)

>  <Catalog Number> (1,551)
S3061

>  <Synonyms> (1,551)
N/A

>  <Target> (1,551)
Adrenergic Receptor

>  <Form> (1,551)
HCl

>  <URL> (1,551)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

>  <CAS Number> (1,551)
55-31-2

>  <ALogP> (1,551)
0.754

>  <HBA_Count> (1,551)
0

>  <HBD_Count> (1,551)
4

>  <Num_RotatableBonds> (1,551)
3

$$$$
Naloxone HCL.cdx
csChFnd80/05111810312D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    7.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  1  0  0  0
  2 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,552)
3005

>  <Formula> (1,552)
C19H22ClNO4

>  <MolWeight> (1,552)
363.83528

>  <Item Name> (1,552)
Naloxone HCl

>  <Catalog Number> (1,552)
S3066

>  <Synonyms> (1,552)
N/A

>  <Target> (1,552)
Opioid Receptor

>  <Form> (1,552)
HCl

>  <URL> (1,552)
http://www.selleckchem.com/products/naloxone-hcl.html

>  <CAS Number> (1,552)
357-08-4

>  <ALogP> (1,552)
1.835

>  <HBA_Count> (1,552)
2

>  <HBD_Count> (1,552)
1

>  <Num_RotatableBonds> (1,552)
2

$$$$
Terazosin hydrochloride.cdx
csChFnd80/05111810312D

 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
   10.4421    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8670    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0172    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8090    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6545    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5001    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2876    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0752    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7083    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9165    5.5927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.7083    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0628    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4323    3.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1323    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1955    6.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3060    1.1326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3920    3.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9920    3.8427    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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5 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 16  1  0  0  0  0
 19 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,553)
3006

>  <Formula> (1,553)
C19H30ClN5O6

>  <MolWeight> (1,553)
459.9244

>  <Item Name> (1,553)
Terazosin HCl Dihydrate

>  <Catalog Number> (1,553)
S2059

>  <Synonyms> (1,553)
N/A

>  <Target> (1,553)
Adrenergic Receptor

>  <Form> (1,553)
HCl & Dihydrate

>  <URL> (1,553)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

>  <CAS Number> (1,553)
70024-40-7

>  <ALogP> (1,553)
1.348

>  <HBA_Count> (1,553)
6

>  <HBD_Count> (1,553)
1

>  <Num_RotatableBonds> (1,553)
4

$$$$

csChFnd80/05111810312D

 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> (1,554)
3007

>  <Formula> (1,554)
C18H25N3O2

>  <MolWeight> (1,554)
315.41

>  <Item Name> (1,554)
Saxagliptin (BMS-477118,Onglyza)

>  <Catalog Number> (1,554)
S1540

>  <Synonyms> (1,554)
N/A

>  <Target> (1,554)
DPP-4

>  <Form> (1,554)
Free Base

>  <URL> (1,554)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

>  <CAS Number> (1,554)
361442-04-8

>  <ALogP> (1,554)
0.275

>  <HBA_Count> (1,554)
1

>  <HBD_Count> (1,554)
1

>  <Num_RotatableBonds> (1,554)
2

$$$$
Rivastigmine tartrate.cdx
csChFnd80/05111810312D

 28 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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3008

>  <Formula> (1,555)
C18H28N2O8

>  <MolWeight> (1,555)
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>  <Item Name> (1,555)
Rivastigmine tartrate (Exelon)

>  <Catalog Number> (1,555)
S2087

>  <Synonyms> (1,555)
N/A

>  <Target> (1,555)
AChR

>  <Form> (1,555)
Tartrate

>  <URL> (1,555)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

>  <CAS Number> (1,555)
129101-54-8

>  <ALogP> (1,555)
-2.099

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8

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,556)
3009

>  <Formula> (1,556)
C13H17ClN2

>  <MolWeight> (1,556)
236.74048

>  <Item Name> (1,556)
Dexmedetomidine HCl (Precedex)

>  <Catalog Number> (1,556)
S2090

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
Androgen Receptor

>  <Form> (1,556)
HCl

>  <URL> (1,556)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

>  <CAS Number> (1,556)
145108-58-3

>  <ALogP> (1,556)
3.378

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1

>  <HBD_Count> (1,556)
1

>  <Num_RotatableBonds> (1,556)
2

$$$$
Sulbactam sodium.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,557)
3010

>  <Formula> (1,557)
C8H10NNaO5S

>  <MolWeight> (1,557)
255.22347

>  <Item Name> (1,557)
Sulbactam sodium (Unasyn)

>  <Catalog Number> (1,557)
S2551

>  <Synonyms> (1,557)
N/A

>  <Target> (1,557)
Antifection

>  <Form> (1,557)
Sodium  salt

>  <URL> (1,557)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

>  <CAS Number> (1,557)
69388-84-7

>  <ALogP> (1,557)
-2.145

>  <HBA_Count> (1,557)
3

>  <HBD_Count> (1,557)
0

>  <Num_RotatableBonds> (1,557)
1

$$$$
Pazopanib.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,558)
3011

>  <Formula> (1,558)
C21H23N7O2S

>  <MolWeight> (1,558)
437.51802

>  <Item Name> (1,558)
Pazopanib

>  <Catalog Number> (1,558)
S3012

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
VEGFR

>  <Form> (1,558)
Free Base

>  <URL> (1,558)
http://www.selleckchem.com/products/pazopanib.html

>  <CAS Number> (1,558)
444731-52-6

>  <ALogP> (1,558)
3.741

>  <HBA_Count> (1,558)
5

>  <HBD_Count> (1,558)
2

>  <Num_RotatableBonds> (1,558)
5

$$$$
amoxicillin.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,559)
3012

>  <Formula> (1,559)
C16H19N3O5S

>  <MolWeight> (1,559)
365.40416

>  <Item Name> (1,559)
Amoxicillin (Amoxycillin)

>  <Catalog Number> (1,559)
S3015

>  <Synonyms> (1,559)
N/A

>  <Target> (1,559)
Antifection

>  <Form> (1,559)
Free Base

>  <URL> (1,559)
http://www.selleckchem.com/products/amoxicillin-amoxycillin.html

>  <CAS Number> (1,559)
26787-78-0

>  <ALogP> (1,559)
-2.539

>  <HBA_Count> (1,559)
3

>  <HBD_Count> (1,559)
3

>  <Num_RotatableBonds> (1,559)
4

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/05111810312D

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    4.6322    4.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,560)
3013

>  <Formula> (1,560)
C13H13ClN2O2

>  <MolWeight> (1,560)
264.70752

>  <Item Name> (1,560)
Ozagrel HCl

>  <Catalog Number> (1,560)
S2067

>  <Synonyms> (1,560)
N/A

>  <Target> (1,560)
P450 (e.g. CYP17)

>  <Form> (1,560)
HCl

>  <URL> (1,560)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

>  <CAS Number> (1,560)
78712-43-3

>  <ALogP> (1,560)
1.986

>  <HBA_Count> (1,560)
2

>  <HBD_Count> (1,560)
0

>  <Num_RotatableBonds> (1,560)
4

$$$$
Clindamycin.cdx
csChFnd80/05111810312D

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    1.2082    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10  4  1  0  0  0  0
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 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,561)
3014

>  <Formula> (1,561)
C18H33ClN2O5S

>  <MolWeight> (1,561)
424.98302

>  <Item Name> (1,561)
Clindamycin

>  <Catalog Number> (1,561)
S2830

>  <Synonyms> (1,561)
N/A

>  <Target> (1,561)
Others

>  <Form> (1,561)
Free Base

>  <URL> (1,561)
http://www.selleckchem.com/products/clindamycin.html

>  <CAS Number> (1,561)
18323-44-9

>  <ALogP> (1,561)
1.277

>  <HBA_Count> (1,561)
2

>  <HBD_Count> (1,561)
4

>  <Num_RotatableBonds> (1,561)
7

$$$$
PF-05208749.cdx
csChFnd80/05111810312D

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   12.3606    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376    9.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5706    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 25  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,562)
3015

>  <Formula> (1,562)
C30H35ClN2O3

>  <MolWeight> (1,562)
507.0635

>  <Item Name> (1,562)
Bazedoxifene HCl

>  <Catalog Number> (1,562)
S2128

>  <Synonyms> (1,562)
PF-05208749 HCl

>  <Target> (1,562)
Estrogen/progestin receptor

>  <Form> (1,562)
Hydrochloride

>  <URL> (1,562)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

>  <CAS Number> (1,562)
198480-56-7

>  <ALogP> (1,562)
7.602

>  <HBA_Count> (1,562)
1

>  <HBD_Count> (1,562)
2

>  <Num_RotatableBonds> (1,562)
7

$$$$
Desvenlafaxine.cdx
csChFnd80/05111810312D

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    3.6485    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,563)
3016

>  <Formula> (1,563)
C16H25NO2

>  <MolWeight> (1,563)
263.3752

>  <Item Name> (1,563)
Desvenlafaxine

>  <Catalog Number> (1,563)
S4113

>  <Synonyms> (1,563)
O-desmethylvenlafaxine

>  <Target> (1,563)
5-HT Receptor

>  <Form> (1,563)
Free Base

>  <URL> (1,563)
http://www.selleckchem.com/products/desvenlafaxine.html

>  <CAS Number> (1,563)
93413-62-8

>  <ALogP> (1,563)
2.796

>  <HBA_Count> (1,563)
0

>  <HBD_Count> (1,563)
1

>  <Num_RotatableBonds> (1,563)
4

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/05111810312D

 15 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,564)
3017

>  <Formula> (1,564)
C8H9N2NaO3S

>  <MolWeight> (1,564)
236.22343

>  <Item Name> (1,564)
Sulfacetamide Sodium

>  <Catalog Number> (1,564)
S4081

>  <Synonyms> (1,564)
N/A

>  <Target> (1,564)
Autophagy

>  <Form> (1,564)
Sodium Salt

>  <URL> (1,564)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

>  <CAS Number> (1,564)
127-56-0

>  <ALogP> (1,564)
-0.118

>  <HBA_Count> (1,564)
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>  <HBD_Count> (1,564)
1

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2

$$$$
Histamine dihydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,565)
3018

>  <Formula> (1,565)
C5H11Cl2N3

>  <MolWeight> (1,565)
184.06694

>  <Item Name> (1,565)
Histamine 2HCl

>  <Catalog Number> (1,565)
S4118

>  <Synonyms> (1,565)
N/A

>  <Target> (1,565)
Histamine Receptor

>  <Form> (1,565)
Dihydrochloride

>  <URL> (1,565)
https://www.selleckchem.com/products/histamine-2hcl.html

>  <CAS Number> (1,565)
56-92-8

>  <ALogP> (1,565)
0.05

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2

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2

$$$$
Choline Chloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,566)
3019

>  <Formula> (1,566)
C5H14ClNO

>  <MolWeight> (1,566)
139.62376

>  <Item Name> (1,566)
Choline Chloride

>  <Catalog Number> (1,566)
S4171

>  <Synonyms> (1,566)
N/A

>  <Target> (1,566)
AChR

>  <Form> (1,566)
Chloride

>  <URL> (1,566)
http://www.selleckchem.com/products/choline-chloride.html

>  <CAS Number> (1,566)
67-48-1

>  <ALogP> (1,566)
-4.248

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0

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2

$$$$
Closantel.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,567)
3020

>  <Formula> (1,567)
C22H14Cl2I2N2O2

>  <MolWeight> (1,567)
663.0737

>  <Item Name> (1,567)
Closantel

>  <Catalog Number> (1,567)
S4106

>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Antifection

>  <Form> (1,567)
Free Base

>  <URL> (1,567)
http://www.selleckchem.com/products/closantel.html

>  <CAS Number> (1,567)
57808-65-8

>  <ALogP> (1,567)
6.752

>  <HBA_Count> (1,567)
1

>  <HBD_Count> (1,567)
2

>  <Num_RotatableBonds> (1,567)
4

$$$$
Benzocaine.cdx
csChFnd80/05111810312D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,568)
3021

>  <Formula> (1,568)
C9H11NO2

>  <MolWeight> (1,568)
165.18914

>  <Item Name> (1,568)
Benzocaine

>  <Catalog Number> (1,568)
S4210

>  <Synonyms> (1,568)
N/A

>  <Target> (1,568)
Sodium Channel

>  <Form> (1,568)
Free Base

>  <URL> (1,568)
http://www.selleckchem.com/products/benzocaine.html

>  <CAS Number> (1,568)
94-09-7

>  <ALogP> (1,568)
1.287

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2

>  <HBD_Count> (1,568)
1

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3

$$$$
ceftazidime pentahydrate.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,569)
3022

>  <Formula> (1,569)
C22H32N6O12S2

>  <MolWeight> (1,569)
636.65248

>  <Item Name> (1,569)
ceftazidime pentahydrate

>  <Catalog Number> (1,569)
S4314

>  <Synonyms> (1,569)
N/A

>  <Target> (1,569)
Others

>  <Form> (1,569)
Pentahydrate

>  <URL> (1,569)
http://www.selleckchem.com/products/ceftazidime-pentahydrate.html

>  <CAS Number> (1,569)
78439-06-2

>  <ALogP> (1,569)
-1.729

>  <HBA_Count> (1,569)
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>  <HBD_Count> (1,569)
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9

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/05111810312D

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Lamisil, Terbinex, Corbinal, Zabel

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M  END
>  <Mol_ID> (1,574)
3030

>  <Formula> (1,574)
C40H41F6N3O5S

>  <MolWeight> (1,574)
789.8260592

>  <Item Name> (1,574)
Lomitapide Mesylate

>  <Catalog Number> (1,574)
S7633

>  <Synonyms> (1,574)
N/A

>  <Target> (1,574)
Others

>  <Form> (1,574)
Mesylate

>  <URL> (1,574)
http://www.selleckchem.com/products/lomitapide-mesylate.html

>  <CAS Number> (1,574)
202914-84-9

>  <ALogP> (1,574)
7.377

>  <HBA_Count> (1,574)
2

>  <HBD_Count> (1,574)
2

>  <Num_RotatableBonds> (1,574)
12

$$$$
LM-3573.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,575)
3031

>  <Formula> (1,575)
C22H28ClN7O3S

>  <MolWeight> (1,575)
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>  <Item Name> (1,575)
Dasatinib Monohydrate

>  <Catalog Number> (1,575)
S7782

>  <Synonyms> (1,575)
BMS-354825 Monohydrate

>  <Target> (1,575)
Src

>  <Form> (1,575)
Monohydrate

>  <URL> (1,575)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

>  <CAS Number> (1,575)
863127-77-9

>  <ALogP> (1,575)
3.232

>  <HBA_Count> (1,575)
4

>  <HBD_Count> (1,575)
3

>  <Num_RotatableBonds> (1,575)
7

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,576)
3032

>  <Formula> (1,576)
C24H30ClN7O2

>  <MolWeight> (1,576)
483.9937

>  <Item Name> (1,576)
PD 0332991 (Palbociclib) HCl

>  <Catalog Number> (1,576)
S1116

>  <Synonyms> (1,576)
N/A

>  <Target> (1,576)
CDK

>  <Form> (1,576)
Hydrochloride

>  <URL> (1,576)
http://www.selleckchem.com/products/PD-0332991.html

>  <CAS Number> (1,576)
827022-32-2, 571190-30-2 (free base)

>  <ALogP> (1,576)
3.183

>  <HBA_Count> (1,576)
5

>  <HBD_Count> (1,576)
2

>  <Num_RotatableBonds> (1,576)
5

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,577)
3033

>  <Formula> (1,577)
C25H22N4O4

>  <MolWeight> (1,577)
442.46658

>  <Item Name> (1,577)
Eltrombopag

>  <Catalog Number> (1,577)
S4502

>  <Synonyms> (1,577)
N/A

>  <Target> (1,577)
Thrombin

>  <Form> (1,577)
Free Base

>  <URL> (1,577)
http://www.selleckchem.com/products/eltrombopag.html

>  <CAS Number> (1,577)
496775-61-2

>  <ALogP> (1,577)
4.702

>  <HBA_Count> (1,577)
4

>  <HBD_Count> (1,577)
2

>  <Num_RotatableBonds> (1,577)
5

$$$$
flavopiridol.cdx
csChFnd80/05111810312D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,578)
3034

>  <Formula> (1,578)
C21H20ClNO5

>  <MolWeight> (1,578)
401.8402

>  <Item Name> (1,578)
Flavopiridol

>  <Catalog Number> (1,578)
S1230

>  <Synonyms> (1,578)
Alvocidib

>  <Target> (1,578)
CDK

>  <Form> (1,578)
free base

>  <URL> (1,578)
http://selleckchem.com/products/Flavopiridol.html

>  <CAS Number> (1,578)
146426-40-6

>  <ALogP> (1,578)
3.108

>  <HBA_Count> (1,578)
2

>  <HBD_Count> (1,578)
3

>  <Num_RotatableBonds> (1,578)
2

$$$$
Amikacin sulfate.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,579)
3035

>  <Formula> (1,579)
C22H47N5O21S2

>  <MolWeight> (1,579)
781.75948

>  <Item Name> (1,579)
Amikacin disulfate

>  <Catalog Number> (1,579)
S3065

>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
Antifection

>  <Form> (1,579)
Sulfate

>  <URL> (1,579)
http://www.selleckchem.com/products/amikacin-sulfate.html

>  <CAS Number> (1,579)
39831-55-5

>  <ALogP> (1,579)
-9.64

>  <HBA_Count> (1,579)
5

>  <HBD_Count> (1,579)
13

>  <Num_RotatableBonds> (1,579)
10

$$$$

csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,580)
3037

>  <Formula> (1,580)
C20H19N5Na2O6

>  <MolWeight> (1,580)
471.3743

>  <Item Name> (1,580)
Pemetrexed

>  <Catalog Number> (1,580)
S1135

>  <Synonyms> (1,580)
LY-231514

>  <Target> (1,580)
DHFR, DNA/RNA Synthesis

>  <Form> (1,580)
Disodium salt

>  <URL> (1,580)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

>  <CAS Number> (1,580)
150399-23-8

>  <ALogP> (1,580)
-1.804

>  <HBA_Count> (1,580)
3

>  <HBD_Count> (1,580)
4

>  <Num_RotatableBonds> (1,580)
9

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/05111810312D

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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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M  END
>  <Mol_ID> (1,581)
3038

>  <Formula> (1,581)
C9H17NO2

>  <MolWeight> (1,581)
171.23678

>  <Item Name> (1,581)
Gabapentin (Neurontin)

>  <Catalog Number> (1,581)
S2133

>  <Synonyms> (1,581)
Fanatrex, Gabarone, Neurontin

>  <Target> (1,581)
GABA Receptor

>  <Form> (1,581)
Free Base

>  <URL> (1,581)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

>  <CAS Number> (1,581)
60142-96-3

>  <ALogP> (1,581)
-1.486

>  <HBA_Count> (1,581)
1

>  <HBD_Count> (1,581)
1

>  <Num_RotatableBonds> (1,581)
3

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/05111810312D

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    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,582)
3040

>  <Formula> (1,582)
C32H37NO8

>  <MolWeight> (1,582)
563.63808

>  <Item Name> (1,582)
Tamoxifen

>  <Catalog Number> (1,582)
S1238

>  <Synonyms> (1,582)
10540-29-1

>  <Target> (1,582)
Estrogen/progestogen Receptor

>  <Form> (1,582)
Free Base

>  <URL> (1,582)
http://www.selleckchem.com/products/Nolvadex.html

>  <CAS Number> (1,582)
ICI 46474

>  <ALogP> (1,582)
1.966

>  <HBA_Count> (1,582)
4

>  <HBD_Count> (1,582)
0

>  <Num_RotatableBonds> (1,582)
13

$$$$
Pantoprazole sodium.cdx
csChFnd80/05111810312D

 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
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    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1700    3.9563    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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  1  4  1  0  0  0  0
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  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (1,583)
3041

>  <Formula> (1,583)
C16H14F2N3NaO4S

>  <MolWeight> (1,583)
405.3516364

>  <Item Name> (1,583)
Pantoprazole sodium

>  <Catalog Number> (1,583)
S4538

>  <Synonyms> (1,583)
SKF96022 sodium, BY-1023 sodium

>  <Target> (1,583)
Proton Pump

>  <Form> (1,583)
Free Base

>  <URL> (1,583)
http://www.selleckchem.com/products/pantoprazole-sodium.html

>  <CAS Number> (1,583)
138786-67-1

>  <ALogP> (1,583)
2.883

>  <HBA_Count> (1,583)
6

>  <HBD_Count> (1,583)
0

>  <Num_RotatableBonds> (1,583)
7

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/05111810312D

 15 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,584)
3043

>  <Formula> (1,584)
C6H9NO6

>  <MolWeight> (1,584)
191.13876

>  <Item Name> (1,584)
Isosorbide Mononitrate

>  <Catalog Number> (1,584)
S4633

>  <Synonyms> (1,584)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (1,584)
Others

>  <Form> (1,584)
Free Base

>  <URL> (1,584)
http://www.selleckchem.com/products/isosorbide-mononitrate.html

>  <CAS Number> (1,584)
16051-77-7

>  <ALogP> (1,584)
1.003

>  <HBA_Count> (1,584)
3

>  <HBD_Count> (1,584)
1

>  <Num_RotatableBonds> (1,584)
2

$$$$
S4650 Atipamezole.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,585)
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>  <Formula> (1,585)
C14H16N2

>  <MolWeight> (1,585)
212.29024

>  <Item Name> (1,585)
Atipamezole

>  <Catalog Number> (1,585)
S4650

>  <Synonyms> (1,585)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (1,585)
Adrenergic Receptor

>  <Form> (1,585)
Free Base

>  <URL> (1,585)
http://www.selleckchem.com/products/atipamezole.html

>  <CAS Number> (1,585)
104054-27-5

>  <ALogP> (1,585)
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2

$$$$
S4675 Tiagabine.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,586)
3045

>  <Formula> (1,586)
C20H25NO2S2

>  <MolWeight> (1,586)
375.548

>  <Item Name> (1,586)
Tiagabine

>  <Catalog Number> (1,586)
S4675

>  <Synonyms> (1,586)
Gabitril, NO050328, NO328, TGB

>  <Target> (1,586)
GABA Receptor

>  <Form> (1,586)
Free Base

>  <URL> (1,586)
http://www.selleckchem.com/products/tiagabine.html

>  <CAS Number> (1,586)
115103-54-3

>  <ALogP> (1,586)
2.252

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0

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6

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,587)
3046

>  <Formula> (1,587)
C20H26ClNO2S2

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412.00894

>  <Item Name> (1,587)
Tiagabine hydrochloride

>  <Catalog Number> (1,587)
S4661

>  <Synonyms> (1,587)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (1,587)
GABA Receptor

>  <Form> (1,587)
hydrochloride

>  <URL> (1,587)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

>  <CAS Number> (1,587)
145821-59-6

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6

$$$$
S4668 Procaine.cdx
csChFnd80/05111810312D

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>  <Mol_ID> (1,588)
3047

>  <Formula> (1,588)
C13H20N2O2

>  <MolWeight> (1,588)
236.3101

>  <Item Name> (1,588)
Procaine

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S4668

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Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

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Sodium Channel

>  <Form> (1,588)
Free Base

>  <URL> (1,588)
http://www.selleckchem.com/products/procaine.html

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59-46-1

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1.775

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1

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7

$$$$
MK4827.cdx
csChFnd80/05111810312D

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3049

>  <Formula> (1,589)
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>  <Item Name> (1,589)
MK-4827(Niraparib)

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S2741

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N/A

>  <Target> (1,589)
PARP

>  <Form> (1,589)
Free Base

>  <URL> (1,589)
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1038915-60-4

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3

$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,590)
3050

>  <Formula> (1,590)
C16H20Cl2FN3O2

>  <MolWeight> (1,590)
376.2533032

>  <Item Name> (1,590)
Retigabine 2HCl

>  <Catalog Number> (1,590)
S4734

>  <Synonyms> (1,590)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

>  <Target> (1,590)
Potassium Channel

>  <Form> (1,590)
dihydrochloride

>  <URL> (1,590)
http://www.selleckchem.com/products/retigabine-2hcl.html

>  <CAS Number> (1,590)
150812-13-8

>  <ALogP> (1,590)
3.557

>  <HBA_Count> (1,590)
2

>  <HBD_Count> (1,590)
3

>  <Num_RotatableBonds> (1,590)
6

$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/05111810312D

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M  END
>  <Mol_ID> (1,591)
3051

>  <Formula> (1,591)
C9H14N2O4S

>  <MolWeight> (1,591)
246.28346

>  <Item Name> (1,591)
Mafenide Acetate

>  <Catalog Number> (1,591)
S3647

>  <Synonyms> (1,591)
N/A

>  <Target> (1,591)
carbonic anhydrase

>  <Form> (1,591)
acetate

>  <URL> (1,591)
http://www.selleckchem.com/products/mafenide-acetate.html

>  <CAS Number> (1,591)
13009-99-9

>  <ALogP> (1,591)
-3.043

>  <HBA_Count> (1,591)
3

>  <HBD_Count> (1,591)
2

>  <Num_RotatableBonds> (1,591)
2

$$$$
