ABT-888(Veliparib).cdx
csChFnd80/05111810222D

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C13H16N4O

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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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2

$$$$
untitled.cdx
csChFnd80/05111810222D

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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
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C27H32ClN5O5

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

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S1006

>  <Synonyms> (3)
N/A

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

>  <Form> (3)
Free Base

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

>  <CAS Number> (3)
379231-04-6

>  <ALogP> (3)
3.814

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7

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1

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8

$$$$
azd6244.cdx
csChFnd80/05111810222D

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4

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C17H15BrClFN4O3

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

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S1008

>  <Synonyms> (4)
ARRY-142886

>  <Target> (4)
MEK

>  <Form> (4)
Free Base

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

>  <ALogP> (4)
3.234

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3

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3

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6

$$$$
untitled.cdx
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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
csChFnd80/05111810222D

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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
csChFnd80/05111810222D

 33 37  0  0  0  0  0  0  0  0999 V2000
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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

$$$$
CI1040.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C17H14ClF2IN2O2

>  <MolWeight> (8)
478.6595364

>  <Item Name> (8)
CI-1040 (PD184352)

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S1020

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N/A

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MEK

>  <Form> (8)
Free Base

>  <URL> (8)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

>  <CAS Number> (8)
212631-79-3

>  <ALogP> (8)
4.907

>  <HBA_Count> (8)
2

>  <HBD_Count> (8)
2

>  <Num_RotatableBonds> (8)
6

$$$$
Dasatinib.cdx
csChFnd80/05111810222D

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Dasatinib (BMS-354825)

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Sprycel

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Src, Bcr-Abl, c-Kit

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302962-49-8

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3

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$$$$
untitled.cdx
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>  <Item Name> (10)
Gefitinib (ZD1839)

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ZD-1839

>  <Target> (10)
EGFR

>  <Form> (10)
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184475-35-2

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1

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$$$$
untitled.cdx
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M  END
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11

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S1001

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N/A 

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Bcl-2 

>  <Form> (11)
Free Base

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http://www.selleckchem.com/products/ABT-263.html

>  <CAS Number> (11)
923564-51-6

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10.495

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2

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17

$$$$

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>  <Mol_ID> (12)
12

>  <Formula> (12)
C42H45ClN6O5S2

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>  <Item Name> (12)
ABT-737

>  <Catalog Number> (12)
S1002

>  <Synonyms> (12)
N/A

>  <Target> (12)
Bcl-2 

>  <Form> (12)
Free Base

>  <URL> (12)
http://www.selleckchem.com/products/ABT-737.html

>  <CAS Number> (12)
852808-04-9

>  <ALogP> (12)
8.198

>  <HBA_Count> (12)
3

>  <HBD_Count> (12)
2

>  <Num_RotatableBonds> (12)
16

$$$$
untitled.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (13)
13

>  <Formula> (13)
C21H18FN5O

>  <MolWeight> (13)
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>  <Item Name> (13)
Linifanib (ABT-869)

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S1003

>  <Synonyms> (13)
AL-39324

>  <Target> (13)
PDGFR, VEGFR

>  <Form> (13)
Free Base

>  <URL> (13)
http://www.selleckchem.com/products/ABT-869.html

>  <CAS Number> (13)
796967-16-3

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4.169

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2

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4

>  <Num_RotatableBonds> (13)
3

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

>  <Formula> (14)
C43H42ClFN4O10S3

>  <MolWeight> (14)
925.4607832

>  <Item Name> (14)
Lapatinib (GW-572016) Ditosylate

>  <Catalog Number> (14)
S1028

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GW-57201

>  <Target> (14)
EGFR, HER2

>  <Form> (14)
Ditosylat

>  <URL> (14)
http://www.selleckchem.com/products/Lapatinib-Ditosylate.html

>  <CAS Number> (14)
388082-77-7

>  <ALogP> (14)
9.339

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6

>  <HBD_Count> (14)
2

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13

$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C13H13N3O3

>  <MolWeight> (15)
259.26062

>  <Item Name> (15)
Lenalidomide (CC-5013)

>  <Catalog Number> (15)
S1029

>  <Synonyms> (15)
CC-5013

>  <Target> (15)
TNF-alpha

>  <Form> (15)
Free Base

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

>  <CAS Number> (15)
191732-72-6

>  <ALogP> (15)
-0.515

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3

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2

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1

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (16)
16

>  <Formula> (16)
C22H29N5O9P2

>  <MolWeight> (16)
569.441282

>  <Item Name> (16)
Motesanib Diphosphate (AMG-706)

>  <Catalog Number> (16)
S1032

>  <Synonyms> (16)
AMG-706

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

>  <Form> (16)
Diphosphate

>  <URL> (16)
http://www.selleckchem.com/products/Motesanib-Diphosphate.html

>  <CAS Number> (16)
857876-30-3

>  <ALogP> (16)
1.783

>  <HBA_Count> (16)
3

>  <HBD_Count> (16)
3

>  <Num_RotatableBonds> (16)
5

$$$$
untitled.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (17)
17

>  <Formula> (17)
C28H22F3N7O

>  <MolWeight> (17)
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>  <Item Name> (17)
Nilotinib (AMN-107)

>  <Catalog Number> (17)
S1033

>  <Synonyms> (17)
Tasigna

>  <Target> (17)
Bcr-Abl

>  <Form> (17)
Free Base

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

>  <CAS Number> (17)
641571-10-0

>  <ALogP> (17)
5.084

>  <HBA_Count> (17)
5

>  <HBD_Count> (17)
2

>  <Num_RotatableBonds> (17)
7

$$$$
untitled.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (18)
18

>  <Formula> (18)
C21H24ClN7O2S

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473.97896

>  <Item Name> (18)
Pazopanib HCl

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S1035

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GW786034

>  <Target> (18)
VEGFR, PDGFR, c-Kit

>  <Form> (18)
Hydrochloride

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

>  <CAS Number> (18)
635702-64-6

>  <ALogP> (18)
4.123

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5

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2

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5

$$$$
untitled.cdx
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>  <Mol_ID> (19)
19

>  <Formula> (19)
C16H14F3IN2O4

>  <MolWeight> (19)
482.1930396

>  <Item Name> (19)
PD0325901

>  <Catalog Number> (19)
S1036

>  <Synonyms> (19)
N/A

>  <Target> (19)
MEK

>  <Form> (19)
Free Base

>  <URL> (19)
http://www.selleckchem.com/products/PD-0325901.html

>  <CAS Number> (19)
391210-10-9

>  <ALogP> (19)
2.578

>  <HBA_Count> (19)
2

>  <HBD_Count> (19)
4

>  <Num_RotatableBonds> (19)
7

$$$$
Dimesna.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (20)
20

>  <Formula> (20)
C4H8Na2O6S4

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326.34226

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Dimesna

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S1201

>  <Synonyms> (20)
BNP7787, Tavocept, BioNumerik

>  <Target> (20)
Others

>  <Form> (20)
Disodium salt

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

>  <CAS Number> (20)
16208-51-8

>  <ALogP> (20)
-4.295

>  <HBA_Count> (20)
0

>  <HBD_Count> (20)
0

>  <Num_RotatableBonds> (20)
7

$$$$
1.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (21)
21

>  <Formula> (21)
C19H16N4O3

>  <MolWeight> (21)
348.35534

>  <Item Name> (21)
PI-103

>  <Catalog Number> (21)
S1038

>  <Synonyms> (21)
N/A

>  <Target> (21)
DNA-PK, PI3K, mTOR

>  <Form> (21)
Free Base

>  <URL> (21)
http://www.selleckchem.com/products/PI-103.html

>  <CAS Number> (21)
371935-74-9

>  <ALogP> (21)
2.798

>  <HBA_Count> (21)
5

>  <HBD_Count> (21)
1

>  <Num_RotatableBonds> (21)
2

$$$$
S7448.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (22)
22

>  <Formula> (22)
C5H6ClNO5RRu

>  <MolWeight> (22)
296.62784

>  <Item Name> (22)
CORM-3

>  <Catalog Number> (22)
S7448

>  <Synonyms> (22)
N/A

>  <Target> (22)
Immunology & Inflammation related

>  <Form> (22)
Complex

>  <URL> (22)
http://www.selleckchem.com/products/corm-3.html

>  <CAS Number> (22)
475473-26-8

>  <ALogP> (22)
-0.104

>  <HBA_Count> (22)
5

>  <HBD_Count> (22)
1

>  <Num_RotatableBonds> (22)
3

$$$$
RAPAMYCIN.cdx
csChFnd80/05111810222D

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   13.2989    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6512    1.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4137    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    3.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2256    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    6.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5221    8.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181    5.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    6.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    6.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1512    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 25 24  1  1  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 35  1  0  0  0  0
 33 36  2  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
 35 42  1  1  0  0  0
 37 43  1  1  0  0  0
 40 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  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  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  1  0  0  0
 58 60  1  6  0  0  0
 60 61  1  0  0  0  0
 57 62  2  0  0  0  0
 53 63  1  6  0  0  0
 45 64  1  6  0  0  0
 64 65  1  0  0  0  0
M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C51H79NO13

>  <MolWeight> (23)
914.17186

>  <Item Name> (23)
Rapamycin (Sirolimus)

>  <Catalog Number> (23)
S1039

>  <Synonyms> (23)
N/A

>  <Target> (23)
mTOR

>  <Form> (23)
Free Base

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

>  <CAS Number> (23)
53123-88-9

>  <ALogP> (23)
6.295

>  <HBA_Count> (23)
10

>  <HBD_Count> (23)
2

>  <Num_RotatableBonds> (23)
6

$$$$

csChFnd80/05111810222D

 43 45  0  0  0  0  0  0  0  0999 V2000
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    5.2206   -4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2206   -2.7999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206   -4.1999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2659   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783   -8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3905  -15.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 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  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
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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
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 38 33  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C28H24ClF3N4O6S

>  <MolWeight> (24)
637.0265696

>  <Item Name> (24)
Sorafenib Tosylate

>  <Catalog Number> (24)
S1040

>  <Synonyms> (24)
Bay 43-9006

>  <Target> (24)
VEGFR, PDGFR, Raf

>  <Form> (24)
Tosylate

>  <URL> (24)
http://www.selleckchem.com/products/Sorafenib-Tosylate.html

>  <CAS Number> (24)
475207-59-1

>  <ALogP> (24)
5.824

>  <HBA_Count> (24)
4

>  <HBD_Count> (24)
3

>  <Num_RotatableBonds> (24)
7

$$$$
Trichostatin A.cdx
csChFnd80/05111810222D

 22 22  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    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
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2049    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  5 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  1  0  0  0  0
 10 18  2  0  0  0  0
 13 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  1  0  0  0
M  END
>  <Mol_ID> (25)
25

>  <Formula> (25)
C17H22N2O3

>  <MolWeight> (25)
302.36818

>  <Item Name> (25)
Trichostatin A (TSA)

>  <Catalog Number> (25)
S1045

>  <Synonyms> (25)
TSA

>  <Target> (25)
HDAC

>  <Form> (25)
Free Base

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

>  <CAS Number> (25)
58880-19-6

>  <ALogP> (25)
2.772

>  <HBA_Count> (25)
2

>  <HBD_Count> (25)
1

>  <Num_RotatableBonds> (25)
6

$$$$
untitled.cdx
csChFnd80/05111810222D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C22H24BrFN4O2

>  <MolWeight> (26)
475.3539632

>  <Item Name> (26)
Vandetanib (ZD6474)

>  <Catalog Number> (26)
S1046

>  <Synonyms> (26)
ZD6474

>  <Target> (26)
VEGFR

>  <Form> (26)
Free Base

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

>  <CAS Number> (26)
443913-73-3

>  <ALogP> (26)
5.087

>  <HBA_Count> (26)
4

>  <HBD_Count> (26)
1

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6

$$$$
vorinostat.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C14H20N2O3

>  <MolWeight> (27)
264.3202

>  <Item Name> (27)
Vorinostat (SAHA, MK0683)

>  <Catalog Number> (27)
S1047

>  <Synonyms> (27)
Zolinza, MK-0683

>  <Target> (27)
HDAC

>  <Form> (27)
Free Base

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

>  <CAS Number> (27)
149647-78-9

>  <ALogP> (27)
2.005

>  <HBA_Count> (27)
2

>  <HBD_Count> (27)
2

>  <Num_RotatableBonds> (27)
8

$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (28)
28

>  <Formula> (28)
C23H28N8OS

>  <MolWeight> (28)
464.58642

>  <Item Name> (28)
VX-680 (MK-0457, Tozasertib)

>  <Catalog Number> (28)
S1048

>  <Synonyms> (28)
N/A

>  <Target> (28)
Aurora Kinase

>  <Form> (28)
Free Base

>  <URL> (28)
http://www.selleckchem.com/products/VX-680(MK-0457).html

>  <CAS Number> (28)
639089-54-6

>  <ALogP> (28)
4.445

>  <HBA_Count> (28)
4

>  <HBD_Count> (28)
3

>  <Num_RotatableBonds> (28)
7

$$$$
Y-27632 2HCL.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (29)
29

>  <Formula> (29)
C14H23Cl2N3O

>  <MolWeight> (29)
320.25792

>  <Item Name> (29)
Y-27632 2HCl

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S1049

>  <Synonyms> (29)
N/A

>  <Target> (29)
ROCK

>  <Form> (29)
Dihydrochloride

>  <URL> (29)
http://www.selleckchem.com/products/Y-27632.html

>  <CAS Number> (29)
129830-38-2

>  <ALogP> (29)
1.871

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2

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2

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3

$$$$
untitled.cdx
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30

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400.5177

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Elesclomol (STA-4783)

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S1052

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STA-4783

>  <Target> (30)
HSP

>  <Form> (30)
Free Base

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

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488832-69-5

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2.885

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2

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2

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8

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untitled.cdx
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31

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S1053

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SNDX-275

>  <Target> (31)
HDAC

>  <Form> (31)
Free Base

>  <URL> (31)
http://www.selleckchem.com/products/MS-275.html

>  <CAS Number> (31)
209783-80-2

>  <ALogP> (31)
2.071

>  <HBA_Count> (31)
4

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3

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7

$$$$
untitled.cdx
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>  <Mol_ID> (32)
32

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C32H29N5O2

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Enzastaurin (LY317615)

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N/A

>  <Target> (32)
PKC

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Free Base

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

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170364-57-5

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4.32

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3

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1

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33

>  <Formula> (33)
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>  <Item Name> (33)
Obatoclax mesylate (GX15-070)

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N/A

>  <Target> (33)
Bcl-2

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Mesylate

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

>  <CAS Number> (33)
803712-79-0

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2

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3

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M  END
>  <Mol_ID> (34)
34

>  <Formula> (34)
C24H23FN4O3

>  <MolWeight> (34)
434.4628232

>  <Item Name> (34)
Olaparib (AZD2281, Ku-0059436)

>  <Catalog Number> (34)
S1060

>  <Synonyms> (34)
KU-0059436

>  <Target> (34)
PARP

>  <Form> (34)
Free Base

>  <URL> (34)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

>  <CAS Number> (34)
763113-22-0

>  <ALogP> (34)
2.127

>  <HBA_Count> (34)
4

>  <HBD_Count> (34)
1

>  <Num_RotatableBonds> (34)
4

$$$$
nutlin-3.cdx
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M  END
>  <Mol_ID> (35)
35

>  <Formula> (35)
C30H30Cl2N4O4

>  <MolWeight> (35)
581.4896

>  <Item Name> (35)
Nutlin-3

>  <Catalog Number> (35)
S1061

>  <Synonyms> (35)
N/A

>  <Target> (35)
Mdm2

>  <Form> (35)
Free Base

>  <URL> (35)
http://www.selleckchem.com/products/Nutlin-3.html

>  <CAS Number> (35)
548472-68-0

>  <ALogP> (35)
5.434

>  <HBA_Count> (35)
5

>  <HBD_Count> (35)
1

>  <Num_RotatableBonds> (35)
6

$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (36)
36

>  <Formula> (36)
C28H30N6OS

>  <MolWeight> (36)
498.6424

>  <Item Name> (36)
Masitinib (AB1010)

>  <Catalog Number> (36)
S1064

>  <Synonyms> (36)
N/A

>  <Target> (36)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (36)
Free Base

>  <URL> (36)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

>  <CAS Number> (36)
790299-79-5

>  <ALogP> (36)
4.475

>  <HBA_Count> (36)
3

>  <HBD_Count> (36)
2

>  <Num_RotatableBonds> (36)
7

$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (37)
37

>  <Formula> (37)
C23H27N7O3S2

>  <MolWeight> (37)
513.63558

>  <Item Name> (37)
GDC-0941

>  <Catalog Number> (37)
S1065

>  <Synonyms> (37)
N/A

>  <Target> (37)
PI3K

>  <Form> (37)
Free Base

>  <URL> (37)
http://www.selleckchem.com/products/GDC-0941.html

>  <CAS Number> (37)
957054-30-7

>  <ALogP> (37)
2.153

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6

>  <HBD_Count> (37)
1

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5

$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (38)
38

>  <Formula> (38)
C22H16N4O3

>  <MolWeight> (38)
384.38744

>  <Item Name> (38)
SB 431542

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S1067

>  <Synonyms> (38)
N/A

>  <Target> (38)
TGF-beta/Smad

>  <Form> (38)
Free Base

>  <URL> (38)
http://www.selleckchem.com/products/SB-431542.html

>  <CAS Number> (38)
301836-41-9

>  <ALogP> (38)
3.447

>  <HBA_Count> (38)
5

>  <HBD_Count> (38)
2

>  <Num_RotatableBonds> (38)
4

$$$$
NVP-AUY922 .cdx
csChFnd80/05111810222D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (39)
39

>  <Formula> (39)
C26H31N3O5

>  <MolWeight> (39)
465.54144

>  <Item Name> (39)
AUY922 (NVP-AUY922)

>  <Catalog Number> (39)
S1069

>  <Synonyms> (39)
N/A

>  <Target> (39)
HSP

>  <Form> (39)
Free Base

>  <URL> (39)
http://www.selleckchem.com/products/NVP-AUY922.html

>  <CAS Number> (39)
747412-49-3

>  <ALogP> (39)
4.069

>  <HBA_Count> (39)
4

>  <HBD_Count> (39)
3

>  <Num_RotatableBonds> (39)
7

$$$$
1.cdx
csChFnd80/05111810222D

 30 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (40)
40

>  <Formula> (40)
C19H21F2N7O2

>  <MolWeight> (40)
417.4125464

>  <Item Name> (40)
ZSTK474

>  <Catalog Number> (40)
S1072

>  <Synonyms> (40)
N/A

>  <Target> (40)
PI3K

>  <Form> (40)
Free Base

>  <URL> (40)
http://www.selleckchem.com/products/ZSTK474.html

>  <CAS Number> (40)
475110-96-4

>  <ALogP> (40)
3.366

>  <HBA_Count> (40)
6

>  <HBD_Count> (40)
0

>  <Num_RotatableBonds> (40)
4

$$$$
1.cdx
csChFnd80/05111810222D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (41)
41

>  <Formula> (41)
C19H12Cl2N2O2

>  <MolWeight> (41)
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>  <Item Name> (41)
SB 216763

>  <Catalog Number> (41)
S1075

>  <Synonyms> (41)
N/A

>  <Target> (41)
GSK-3

>  <Form> (41)
Free Base

>  <URL> (41)
http://www.selleckchem.com/products/SB-216763.html

>  <CAS Number> (41)
280744-09-4

>  <ALogP> (41)
4.391

>  <HBA_Count> (41)
2

>  <HBD_Count> (41)
1

>  <Num_RotatableBonds> (41)
2

$$$$
1.cdx
csChFnd80/05111810222D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (42)
42

>  <Formula> (42)
C20H14FN3O

>  <MolWeight> (42)
331.3430632

>  <Item Name> (42)
SB202190 (FHPI)

>  <Catalog Number> (42)
S1077

>  <Synonyms> (42)
N/A

>  <Target> (42)
p38 MAPK

>  <Form> (42)
Free Base

>  <URL> (42)
http://www.selleckchem.com/products/SB-202190.html

>  <CAS Number> (42)
152121-30-7

>  <ALogP> (42)
4.211

>  <HBA_Count> (42)
2

>  <HBD_Count> (42)
2

>  <Num_RotatableBonds> (42)
3

$$$$

csChFnd80/05111810222D

 33 36  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (43)
43

>  <Formula> (43)
C25H23Cl2N5O

>  <MolWeight> (43)
480.38902

>  <Item Name> (43)
MK-2206 dihydrochloride

>  <Catalog Number> (43)
S1078

>  <Synonyms> (43)
N/A

>  <Target> (43)
Akt

>  <Form> (43)
Dihydrochloride

>  <URL> (43)
http://www.selleckchem.com/products/MK-2206.html

>  <CAS Number> (43)
1032350-13-2

>  <ALogP> (43)
4.183

>  <HBA_Count> (43)
3

>  <HBD_Count> (43)
2

>  <Num_RotatableBonds> (43)
3

$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (44)
44

>  <Formula> (44)
C28H30ClN5O4S

>  <MolWeight> (44)
568.0869

>  <Item Name> (44)
SU11274

>  <Catalog Number> (44)
S1080

>  <Synonyms> (44)
PKI-SU11274

>  <Target> (44)
c-Met

>  <Form> (44)
Free Base

>  <URL> (44)
http://www.selleckchem.com/products/SU11274.html

>  <CAS Number> (44)
658084-23-2

>  <ALogP> (44)
3.477

>  <HBA_Count> (44)
4

>  <HBD_Count> (44)
2

>  <Num_RotatableBonds> (44)
5

$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (45)
45

>  <Formula> (45)
C19H14Cl2N2O3S

>  <MolWeight> (45)
421.29706

>  <Item Name> (45)
Vismodegib (GDC-0449)

>  <Catalog Number> (45)
S1082

>  <Synonyms> (45)
N/A

>  <Target> (45)
Hedgehog, P-gp

>  <Form> (45)
Free Base

>  <URL> (45)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (45)
879085-55-9

>  <ALogP> (45)
4.265

>  <HBA_Count> (45)
4

>  <HBD_Count> (45)
1

>  <Num_RotatableBonds> (45)
4

$$$$
Brivanib.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (46)
46

>  <Formula> (46)
C19H19FN4O3

>  <MolWeight> (46)
370.3775632

>  <Item Name> (46)
Brivanib (BMS-540215)

>  <Catalog Number> (46)
S1084

>  <Synonyms> (46)
N/A

>  <Target> (46)
VEGFR, FGFR

>  <Form> (46)
Free Base

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

>  <CAS Number> (46)
649735-46-6

>  <ALogP> (46)
3.481

>  <HBA_Count> (46)
4

>  <HBD_Count> (46)
2

>  <Num_RotatableBonds> (46)
5

$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (47)
47

>  <Formula> (47)
C15H14N2O4S

>  <MolWeight> (47)
318.34766

>  <Item Name> (47)
Belinostat (PXD101)

>  <Catalog Number> (47)
S1085

>  <Synonyms> (47)
N/A

>  <Target> (47)
HDAC

>  <Form> (47)
Free Base

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

>  <CAS Number> (47)
414864-00-9

>  <ALogP> (47)
1.8

>  <HBA_Count> (47)
3

>  <HBD_Count> (47)
2

>  <Num_RotatableBonds> (47)
5

$$$$
BSI-201.cdx
csChFnd80/05111810222D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (48)
48

>  <Formula> (48)
C7H5IN2O3

>  <MolWeight> (48)
292.03067

>  <Item Name> (48)
Iniparib (BSI-201)

>  <Catalog Number> (48)
S1087

>  <Synonyms> (48)
SAR240550

>  <Target> (48)
PARP

>  <Form> (48)
Free Base

>  <URL> (48)
http://www.selleckchem.com/products/BSI-201.html

>  <CAS Number> (48)
160003-66-7

>  <ALogP> (48)
1.304

>  <HBA_Count> (48)
1

>  <HBD_Count> (48)
1

>  <Num_RotatableBonds> (48)
2

$$$$
untitled.cdx
csChFnd80/05111810222D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C21H23N3O5

>  <MolWeight> (49)
397.42442

>  <Item Name> (49)
PCI-24781 (Abexinostat)

>  <Catalog Number> (49)
S1090

>  <Synonyms> (49)
CRA-02478

>  <Target> (49)
HDAC

>  <Form> (49)
Free Base

>  <URL> (49)
http://www.selleckchem.com/products/PCI-24781.html

>  <CAS Number> (49)
783355-60-2

>  <ALogP> (49)
2.353

>  <HBA_Count> (49)
4

>  <HBD_Count> (49)
2

>  <Num_RotatableBonds> (49)
8

$$$$
untitled.cdx
csChFnd80/05111810222D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C21H17NO3S2

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IGF-1R

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c-Met

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M  END
>  <Mol_ID> (54)
54

>  <Formula> (54)
C19H21FN3O5P

>  <MolWeight> (54)
421.3593042

>  <Item Name> (54)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Catalog Number> (54)
S1098

>  <Synonyms> (54)
AG-014447

>  <Target> (54)
PARP

>  <Form> (54)
Phosphate

>  <URL> (54)
http://www.selleckchem.com/products/AG-014699.html

>  <CAS Number> (54)
459868-92-9

>  <ALogP> (54)
2.49

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1

>  <HBD_Count> (54)
3

>  <Num_RotatableBonds> (54)
3

$$$$
1.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (55)
55

>  <Formula> (55)
C25H15ClF2N4O2

>  <MolWeight> (55)
476.8620064

>  <Item Name> (55)
MLN8054

>  <Catalog Number> (55)
S1100

>  <Synonyms> (55)
N/A

>  <Target> (55)
Aurora Kinase

>  <Form> (55)
Free Base

>  <URL> (55)
http://www.selleckchem.com/products/MLN8054.html

>  <CAS Number> (55)
869363-13-3

>  <ALogP> (55)
6.192

>  <HBA_Count> (55)
4

>  <HBD_Count> (55)
1

>  <Num_RotatableBonds> (55)
4

$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (56)
56

>  <Formula> (56)
C20H17Cl3N4

>  <MolWeight> (56)
419.73478

>  <Item Name> (56)
Vatalanib (PTK787) 2HCl

>  <Catalog Number> (56)
S1101

>  <Synonyms> (56)
ZK222584

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

>  <Form> (56)
Dihydrochloride

>  <URL> (56)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

>  <CAS Number> (56)
212141-51-0

>  <ALogP> (56)
5.469

>  <HBA_Count> (56)
3

>  <HBD_Count> (56)
1

>  <Num_RotatableBonds> (56)
4

$$$$
zm447439.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (57)
57

>  <Formula> (57)
C29H31N5O4

>  <MolWeight> (57)
513.58754

>  <Item Name> (57)
ZM-447439

>  <Catalog Number> (57)
S1103

>  <Synonyms> (57)
N/A

>  <Target> (57)
Aurora Kinase

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Free Base

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Raf

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905281-76-7

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N/A

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Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (62)
Free Base

>  <URL> (62)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

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827318-97-8

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Others

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Free Base

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http://www.selleckchem.com/products/sbc-115076.html

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489415-96-5

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3.177

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5

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1

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10

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PLK

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755038-02-9

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Phospholipase

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Foretinib (GSK1363089, XL880)

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N/A

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c-Met, VEGFR

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849217-64-7

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>  <Mol_ID> (67)
67

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c-Met

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1022150-57-7

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3.58

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c-Met

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>  <Mol_ID> (69)
69

>  <Formula> (69)
C53H83NO14

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>  <Item Name> (69)
Everolimus (RAD001)

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S1120

>  <Synonyms> (69)
Certican, Zortress, Afinitor

>  <Target> (69)
mTOR

>  <Form> (69)
Free Base

>  <URL> (69)
http://www.selleckchem.com/products/Everolimus(RAD001).html

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

>  <ALogP> (69)
6.164

>  <HBA_Count> (69)
11

>  <HBD_Count> (69)
2

>  <Num_RotatableBonds> (69)
9

$$$$
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>  <Mol_ID> (70)
70

>  <Formula> (70)
C33H35NO6S

>  <MolWeight> (70)
573.6991

>  <Item Name> (70)
TW-37

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S1121

>  <Synonyms> (70)
N/A

>  <Target> (70)
Bcl-2

>  <Form> (70)
Free Base

>  <URL> (70)
http://www.selleckchem.com/products/TW-37.html

>  <CAS Number> (70)
877877-35-5

>  <ALogP> (70)
7.56

>  <HBA_Count> (70)
3

>  <HBD_Count> (70)
4

>  <Num_RotatableBonds> (70)
8

$$$$
726169-73-9.cdx
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>  <Mol_ID> (71)
71

>  <Formula> (71)
C23H20N6O

>  <MolWeight> (71)
396.4445

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S1122

>  <Synonyms> (71)
N/A

>  <Target> (71)
HDAC

>  <Form> (71)
Free Base

>  <URL> (71)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

>  <CAS Number> (71)
726169-73-9

>  <ALogP> (71)
2.798

>  <HBA_Count> (71)
4

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3

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6

$$$$
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csChFnd80/05111810222D

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Alisertib

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Aurora Kinase

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M  END
>  <Mol_ID> (76)
76

>  <Formula> (76)
C12H16O4S2

>  <MolWeight> (76)
288.38304

>  <Item Name> (76)
Malotilate

>  <Catalog Number> (76)
S1137

>  <Synonyms> (76)
N/A

>  <Target> (76)
Others

>  <Form> (76)
Free Base

>  <URL> (76)
http://www.selleckchem.com/products/Malotilate.html

>  <CAS Number> (76)
59937-28-9

>  <ALogP> (76)
2.363

>  <HBA_Count> (76)
4

>  <HBD_Count> (76)
0

>  <Num_RotatableBonds> (76)
6

$$$$
untitled.cdx
csChFnd80/05111810222D

 31 32  0  0  0  0  0  0  0  0999 V2000
   10.9119    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> (77)
77

>  <Formula> (77)
C19H18F3N3O6

>  <MolWeight> (77)
441.3579296

>  <Item Name> (77)
Andarine (GTX-007)

>  <Catalog Number> (77)
S1140

>  <Synonyms> (77)
GTX-007

>  <Target> (77)
Androgen Receptor

>  <Form> (77)
Free Base

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

>  <CAS Number> (77)
401900-40-1

>  <ALogP> (77)
2.314

>  <HBA_Count> (77)
3

>  <HBD_Count> (77)
2

>  <Num_RotatableBonds> (77)
8

$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (78)
78

>  <Formula> (78)
C31H43N3O8

>  <MolWeight> (78)
585.68842

>  <Item Name> (78)
17-AAG (Tanespimycin)

>  <Catalog Number> (78)
S1141

>  <Synonyms> (78)
N/A

>  <Target> (78)
HSP

>  <Form> (78)
Free Base

>  <URL> (78)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <CAS Number> (78)
75747-14-7

>  <ALogP> (78)
2.524

>  <HBA_Count> (78)
7

>  <HBD_Count> (78)
4

>  <Num_RotatableBonds> (78)
7

$$$$

csChFnd80/05111810222D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (79)
79

>  <Formula> (79)
C22H24FN5O4

>  <MolWeight> (79)
441.4554632

>  <Item Name> (79)
Brivanib alaninate (BMS-582664)

>  <Catalog Number> (79)
S1138

>  <Synonyms> (79)
N/A

>  <Target> (79)
VEGFR, FGFR

>  <Form> (79)
Alaninate

>  <URL> (79)
http://www.selleckchem.com/products/Brivanib-alaninate.html

>  <CAS Number> (79)
649735-63-7

>  <ALogP> (79)
3.383

>  <HBA_Count> (79)
6

>  <HBD_Count> (79)
2

>  <Num_RotatableBonds> (79)
8

$$$$
17-DMAG.cdx
csChFnd80/05111810222D

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80

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17-DMAG HCl (Alvespimycin)

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S1142

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NSC 707545

>  <Target> (80)
HSP

>  <Form> (80)
Hydrochloride

>  <URL> (80)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

>  <CAS Number> (80)
467214-21-7

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2.428

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7

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4

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8

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>  <Mol_ID> (81)
81

>  <Formula> (81)
C17H14N2O3

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>  <Item Name> (81)
AG-490 (Tyrphostin B42)

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S1143

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N/A

>  <Target> (81)
JAK, EGFR

>  <Form> (81)
Free Base

>  <URL> (81)
http://www.selleckchem.com/products/AG-490.html

>  <CAS Number> (81)
133550-30-8

>  <ALogP> (81)
2.444

>  <HBA_Count> (81)
1

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3

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4

$$$$
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>  <Mol_ID> (82)
82

>  <Formula> (82)
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Ivacaftor (VX-770)

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S1144

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N/A

>  <Target> (82)
CFTR

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Free Base

>  <URL> (82)
http://www.selleckchem.com/products/VX-770.html

>  <CAS Number> (82)
873054-44-5

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2

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3

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4

$$$$
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BMS-387032

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CDK

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>  <URL> (83)
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345627-80-7

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$$$$
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AZD1152

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Aurora Kinase

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722544-51-6

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Microtubule Associated

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Free Base

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

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33069-62-4

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11

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$$$$
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$$$$
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M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C19H26N6O

>  <MolWeight> (87)
354.44934

>  <Item Name> (87)
Roscovitine (Seliciclib, CYC202)

>  <Catalog Number> (87)
S1153

>  <Synonyms> (87)
N/A

>  <Target> (87)
CDK

>  <Form> (87)
Free Base

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

>  <CAS Number> (87)
186692-46-6

>  <ALogP> (87)
3.32

>  <HBA_Count> (87)
3

>  <HBD_Count> (87)
3

>  <Num_RotatableBonds> (87)
8

$$$$
SNS-314 Mesylate.cdx
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M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C19H19ClN6O4S3

>  <MolWeight> (88)
527.03996

>  <Item Name> (88)
SNS-314 Mesylate

>  <Catalog Number> (88)
S1154

>  <Synonyms> (88)
N/A

>  <Target> (88)
Aurora Kinase

>  <Form> (88)
Mesylate

>  <URL> (88)
http://www.selleckchem.com/products/SNS-314.html

>  <CAS Number> (88)
1146618-41-8

>  <ALogP> (88)
3.539

>  <HBA_Count> (88)
4

>  <HBD_Count> (88)
3

>  <Num_RotatableBonds> (88)
6

$$$$
S31-201.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C16H15NO7S

>  <MolWeight> (89)
365.3578

>  <Item Name> (89)
NSC 74859 (S3I-201)

>  <Catalog Number> (89)
S1155

>  <Synonyms> (89)
N/A

>  <Target> (89)
STAT

>  <Form> (89)
Free Base

>  <URL> (89)
http://www.selleckchem.com/products/S31-201.html

>  <CAS Number> (89)
501919-59-1

>  <ALogP> (89)
1.712

>  <HBA_Count> (89)
3

>  <HBD_Count> (89)
2

>  <Num_RotatableBonds> (89)
6

$$$$
Capecitabine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (90)
90

>  <Formula> (90)
C15H22FN3O6

>  <MolWeight> (90)
359.3500832

>  <Item Name> (90)
Capecitabine (Xeloda)

>  <Catalog Number> (90)
S1156

>  <Synonyms> (90)
Captabin

>  <Target> (90)
DNA/RNA Synthesis

>  <Form> (90)
Free Base

>  <URL> (90)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

>  <CAS Number> (90)
154361-50-9

>  <ALogP> (90)
0.82

>  <HBA_Count> (90)
5

>  <HBD_Count> (90)
3

>  <Num_RotatableBonds> (90)
7

$$$$
abt-751.cdx
csChFnd80/05111810222D

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N/A

>  <Target> (91)
Microtubule Associated

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Free Base

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http://www.selleckchem.com/products/ABT-751.html

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141430-65-1

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2.997

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4

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3

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6

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

>  <Formula> (92)
C27H27N5O3

>  <MolWeight> (92)
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>  <Item Name> (92)
CP-724714

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S1167

>  <Synonyms> (92)
N/A

>  <Target> (92)
EGFR, HER2

>  <Form> (92)
Free Base

>  <URL> (92)
http://www.selleckchem.com/products/CP-724714.html

>  <CAS Number> (92)
537705-08-1

>  <ALogP> (92)
3.987

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6

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2

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9

$$$$
TGX-221.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (93)
93

>  <Formula> (93)
C21H24N4O2

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>  <Item Name> (93)
TGX-221

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S1169

>  <Synonyms> (93)
N/A

>  <Target> (93)
PI3K

>  <Form> (93)
Free Base

>  <URL> (93)
http://www.selleckchem.com/products/TGX-221.html

>  <CAS Number> (93)
663619-89-4

>  <ALogP> (93)
2.373

>  <HBA_Count> (93)
3

>  <HBD_Count> (93)
1

>  <Num_RotatableBonds> (93)
4

$$$$
WZ3146.cdx
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>  <Mol_ID> (94)
94

>  <Formula> (94)
C24H25ClN6O2

>  <MolWeight> (94)
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WZ3146

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S1170

>  <Synonyms> (94)
N/A

>  <Target> (94)
EGFR

>  <Form> (94)
Free Base

>  <URL> (94)
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>  <CAS Number> (94)
1214265-56-1

>  <ALogP> (94)
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7

$$$$
cyc116.cdx
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MEK

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Free Base

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167869-21-8

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2.373

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2

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BAY 73-4506.cdx
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BAY 73-4506

>  <Target> (101)
c-Kit, Raf, VEGFR

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755037-03-7

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EGFR

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1214265-57-2

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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  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 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (104)
104

>  <Formula> (104)
C21H25N7

>  <MolWeight> (104)
375.4701

>  <Item Name> (104)
ENMD-2076

>  <Catalog Number> (104)
S1181

>  <Synonyms> (104)
N/A

>  <Target> (104)
Flt, Aurora Kinase, VEGFR

>  <Form> (104)
Tartaric Acid

>  <URL> (104)
http://www.selleckchem.com/products/ENMD-2076.html

>  <CAS Number> (104)
934353-76-1

>  <ALogP> (104)
4.015

>  <HBA_Count> (104)
3

>  <HBD_Count> (104)
2

>  <Num_RotatableBonds> (104)
5

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/05111810222D

 51 56  0  0  0  0  0  0  0  0999 V2000
    7.0452    8.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3452    7.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    6.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9816    6.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940    5.9339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1139    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583    4.6405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0463    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6060    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0459    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560    3.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0560    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    4.9426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    2.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    3.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3713    2.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8423    4.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777    9.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978   10.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6853   10.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3853    9.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9010   11.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6221   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8873    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    9.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3126   10.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1800   11.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3258   13.0050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7303   11.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642    4.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6655    8.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    4.5412    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  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 18 16  1  0  0  0  0
 10 19  1  1  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 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
  3 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
  1 34  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  2  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 38 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 39  1  0  0  0  0
 44 45  1  0  0  0  0
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 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
  9 50  2  0  0  0  0
  6 51  2  0  0  0  0
M  END
>  <Mol_ID> (105)
105

>  <Formula> (105)
C35H46FN5O9S

>  <MolWeight> (105)
731.8312432

>  <Item Name> (105)
Danoprevir (ITMN-191)

>  <Catalog Number> (105)
S1183

>  <Synonyms> (105)
RG7227, ITMN-191, RO5190591

>  <Target> (105)
Proteasome, HCV Protease

>  <Form> (105)
Free Base

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

>  <CAS Number> (105)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <ALogP> (105)
2.922

>  <HBA_Count> (105)
9

>  <HBD_Count> (105)
3

>  <Num_RotatableBonds> (105)
8

$$$$
Ritonavir.cdx
csChFnd80/05111810222D

 50 53  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
    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    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
    1.4307    7.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6389    9.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6389   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2854    0.0000 O   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
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 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 24 33  1  6  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
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 47 43  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <Mol_ID> (106)
106

>  <Formula> (106)
C37H48N6O5S2

>  <MolWeight> (106)
720.94422

>  <Item Name> (106)
Ritonavir

>  <Catalog Number> (106)
S1185

>  <Synonyms> (106)
Norvir, Norvir Softgel

>  <Target> (106)
HIV Protease

>  <Form> (106)
Free Base

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

>  <CAS Number> (106)
155213-67-5

>  <ALogP> (106)
4.978

>  <HBA_Count> (106)
6

>  <HBD_Count> (106)
4

>  <Num_RotatableBonds> (106)
18

$$$$
Ostarine(MK-2866).cdx
csChFnd80/05111810222D

 28 29  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
    8.4870    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.1876    0.0000 O   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
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5492    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> (107)
107

>  <Formula> (107)
C19H14F3N3O3

>  <MolWeight> (107)
389.3279696

>  <Item Name> (107)
MK-2866 (GTx-024)

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S1174

>  <Synonyms> (107)
GTx-024, MK-2866

>  <Target> (107)
Androgen Receptor

>  <Form> (107)
Free Base

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

>  <CAS Number> (107)
841205-47-8

>  <ALogP> (107)
3.057

>  <HBA_Count> (107)
2

>  <HBD_Count> (107)
1

>  <Num_RotatableBonds> (107)
6

$$$$
BIBR1532.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (108)
108

>  <Formula> (108)
C21H17NO3

>  <MolWeight> (108)
331.36458

>  <Item Name> (108)
BIBR1532

>  <Catalog Number> (108)
S1186

>  <Synonyms> (108)
N/A

>  <Target> (108)
Telomerase

>  <Form> (108)
Free Base

>  <URL> (108)
http://www.selleckchem.com/products/BIBR1532.html

>  <CAS Number> (108)
321674-73-1

>  <ALogP> (108)
4.067

>  <HBA_Count> (108)
2

>  <HBD_Count> (108)
1

>  <Num_RotatableBonds> (108)
4

$$$$
Anastrozole.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (109)
109

>  <Formula> (109)
C17H19N5

>  <MolWeight> (109)
293.36626

>  <Item Name> (109)
Anastrozole

>  <Catalog Number> (109)
S1188

>  <Synonyms> (109)
Arimidex

>  <Target> (109)
Aromatase

>  <Form> (109)
Free Base

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

>  <CAS Number> (109)
120511-73-1

>  <ALogP> (109)
2.965

>  <HBA_Count> (109)
2

>  <HBD_Count> (109)
0

>  <Num_RotatableBonds> (109)
4

$$$$
Aprepitant.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (110)
110

>  <Formula> (110)
C23H21F7N4O3

>  <MolWeight> (110)
534.4266624

>  <Item Name> (110)
Aprepitant (MK-0869)

>  <Catalog Number> (110)
S1189

>  <Synonyms> (110)
MK-0869, MK-869, L-754030, Emend

>  <Target> (110)
Substance P

>  <Form> (110)
Free Base

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

>  <CAS Number> (110)
170729-80-3

>  <ALogP> (110)
4.635

>  <HBA_Count> (110)
4

>  <HBD_Count> (110)
2

>  <Num_RotatableBonds> (110)
8

$$$$
bicalutamide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (111)
111

>  <Formula> (111)
C18H14F4N2O4S

>  <MolWeight> (111)
430.3733728

>  <Item Name> (111)
Bicalutamide (Casodex)

>  <Catalog Number> (111)
S1190

>  <Synonyms> (111)
N/A

>  <Target> (111)
Androgen Receptor, P450

>  <Form> (111)
Free Base

>  <URL> (111)
http://www.selleckchem.com/products/Bicalutamide(Casodex).html

>  <CAS Number> (111)
90357-06-5

>  <ALogP> (111)
2.926

>  <HBA_Count> (111)
3

>  <HBD_Count> (111)
1

>  <Num_RotatableBonds> (111)
6

$$$$
Fulvestrant.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (112)
112

>  <Formula> (112)
C32H47F5O3S

>  <MolWeight> (112)
606.770796

>  <Item Name> (112)
Fulvestrant (Faslodex)

>  <Catalog Number> (112)
S1191

>  <Synonyms> (112)
N/A

>  <Target> (112)
Estrogen/progestogen Receptor

>  <Form> (112)
Free Base

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

>  <CAS Number> (112)
129453-61-8

>  <ALogP> (112)
8.437

>  <HBA_Count> (112)
1

>  <HBD_Count> (112)
2

>  <Num_RotatableBonds> (112)
15

$$$$
Raltitrexed.cdx
csChFnd80/05111810222D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (113)
113

>  <Formula> (113)
C21H22N4O6S

>  <MolWeight> (113)
458.48758

>  <Item Name> (113)
Raltitrexed (Tomudex)

>  <Catalog Number> (113)
S1192

>  <Synonyms> (113)
N/A

>  <Target> (113)
DNA/RNA Synthesis

>  <Form> (113)
Free Base

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

>  <CAS Number> (113)
112887-68-0

>  <ALogP> (113)
1.528

>  <HBA_Count> (113)
5

>  <HBD_Count> (113)
2

>  <Num_RotatableBonds> (113)
9

$$$$
S119401 CUDC-101.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C24H26N4O4

>  <MolWeight> (114)
434.48764

>  <Item Name> (114)
CUDC-101

>  <Catalog Number> (114)
S1194

>  <Synonyms> (114)
N/A

>  <Target> (114)
HDAC, EGFR, HER2

>  <Form> (114)
Free Base

>  <URL> (114)
http://www.selleckchem.com/products/CUDC-101.html

>  <CAS Number> (114)
1012054-59-9

>  <ALogP> (114)
5.376

>  <HBA_Count> (114)
5

>  <HBD_Count> (114)
2

>  <Num_RotatableBonds> (114)
11

$$$$
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csChFnd80/05111810222D

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 16 17  1  0  0  0  0
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  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C20H24O2

>  <MolWeight> (115)
296.40336

>  <Item Name> (115)
Exemestane

>  <Catalog Number> (115)
S1196

>  <Synonyms> (115)
Aromasin

>  <Target> (115)
Aromatase

>  <Form> (115)
Free Base

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

>  <CAS Number> (115)
107868-30-4

>  <ALogP> (115)
3.606

>  <HBA_Count> (115)
2

>  <HBD_Count> (115)
0

>  <Num_RotatableBonds> (115)
0

$$$$
Cladribine.cdx
csChFnd80/05111810222D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3906    3.2229    0.0000 O   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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  2 10  1  0  0  0  0
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 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C10H12ClN5O3

>  <MolWeight> (116)
285.68698

>  <Item Name> (116)
Cladribine

>  <Catalog Number> (116)
S1199

>  <Synonyms> (116)
Leustatin

>  <Target> (116)
DNA/RNA Synthesis

>  <Form> (116)
Free Base

>  <URL> (116)
http://www.selleckchem.com/products/Cladribine.html

>  <CAS Number> (116)
4291-63-8

>  <ALogP> (116)
-0.259

>  <HBA_Count> (116)
4

>  <HBD_Count> (116)
3

>  <Num_RotatableBonds> (116)
2

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/05111810222D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (117)
117

>  <Formula> (117)
C8H12N4O4

>  <MolWeight> (117)
228.20528

>  <Item Name> (117)
Decitabine

>  <Catalog Number> (117)
S1200

>  <Synonyms> (117)
Dacogen

>  <Target> (117)
DNA/RNA Synthesis

>  <Form> (117)
Free Base

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

>  <CAS Number> (117)
2353-33-5

>  <ALogP> (117)
-1.093

>  <HBA_Count> (117)
4

>  <HBD_Count> (117)
3

>  <Num_RotatableBonds> (117)
2

$$$$
Dutasteride.cdx
csChFnd80/05111810222D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C27H30F6N2O2

>  <MolWeight> (118)
528.5297192

>  <Item Name> (118)
Dutasteride

>  <Catalog Number> (118)
S1202

>  <Synonyms> (118)
Avodart

>  <Target> (118)
5-alpha Reductase

>  <Form> (118)
Free Base

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

>  <CAS Number> (118)
164656-23-9

>  <ALogP> (118)
5.703

>  <HBA_Count> (118)
2

>  <HBD_Count> (118)
2

>  <Num_RotatableBonds> (118)
4

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/05111810222D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (119)
119

>  <Formula> (119)
C16H15BrClN5O4S

>  <MolWeight> (119)
488.7434

>  <Item Name> (119)
PIK-75

>  <Catalog Number> (119)
S1205

>  <Synonyms> (119)
N/A

>  <Target> (119)
PI3K, DNA-PK

>  <Form> (119)
Hydrochloride

>  <URL> (119)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

>  <CAS Number> (119)
372196-77-5

>  <ALogP> (119)
3.272

>  <HBA_Count> (119)
4

>  <HBD_Count> (119)
0

>  <Num_RotatableBonds> (119)
5

$$$$
AV-951.cdx
csChFnd80/05111810222D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3288    4.4997    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
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  1  7  1  0  0  0  0
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 11 12  2  0  0  0  0
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 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
  8 20  2  0  0  0  0
 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  8  1  0  0  0  0
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 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C22H19ClN4O5

>  <MolWeight> (120)
454.86306

>  <Item Name> (120)
Tivozanib (AV-951)

>  <Catalog Number> (120)
S1207

>  <Synonyms> (120)
N/A

>  <Target> (120)
VEGFR, c-Kit, PDGFR

>  <Form> (120)
Free Base

>  <URL> (120)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (120)
475108-18-0

>  <ALogP> (120)
4.039

>  <HBA_Count> (120)
7

>  <HBD_Count> (120)
2

>  <Num_RotatableBonds> (120)
6

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/05111810222D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6953    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
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 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C27H30ClNO11

>  <MolWeight> (121)
579.9802

>  <Item Name> (121)
Doxorubicin (Adriamycin) HCl

>  <Catalog Number> (121)
S1208

>  <Synonyms> (121)
N/A

>  <Target> (121)
Topoisomerase

>  <Form> (121)
Hydrochloride

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

>  <CAS Number> (121)
25316-40-9

>  <ALogP> (121)
0.338

>  <HBA_Count> (121)
6

>  <HBD_Count> (121)
5

>  <Num_RotatableBonds> (121)
5

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/05111810222D

  9  9  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 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
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  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C4H3FN2O2

>  <MolWeight> (122)
130.0772232

>  <Item Name> (122)
Adrucil (Fluorouracil)

>  <Catalog Number> (122)
S1209

>  <Synonyms> (122)
5-FU, Carac, Efudex, Fluoroplex

>  <Target> (122)
DNA/RNA Synthesis

>  <Form> (122)
Free Base

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

>  <CAS Number> (122)
51-21-8

>  <ALogP> (122)
-1.102

>  <HBA_Count> (122)
2

>  <HBD_Count> (122)
2

>  <Num_RotatableBonds> (122)
0

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/05111810222D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C20H22N8O5

>  <MolWeight> (123)
454.43928

>  <Item Name> (123)
Abitrexate (Methotrexate)

>  <Catalog Number> (123)
S1210

>  <Synonyms> (123)
Methotrexate, Rheumatrex, Trexall

>  <Target> (123)
DHFR

>  <Form> (123)
Free Base

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

>  <CAS Number> (123)
59-05-2

>  <ALogP> (123)
0.114

>  <HBA_Count> (123)
7

>  <HBD_Count> (123)
3

>  <Num_RotatableBonds> (123)
9

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/05111810222D

 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
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    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> (124)
124

>  <Formula> (124)
C16H22Cl3N3O2

>  <MolWeight> (124)
394.72378

>  <Item Name> (124)
Bendamustine HCL

>  <Catalog Number> (124)
S1212

>  <Synonyms> (124)
Ribomustin, Treanda, SDX-105

>  <Target> (124)
DNA/RNA Synthesis

>  <Form> (124)
Hydrochloride

>  <URL> (124)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

>  <CAS Number> (124)
3543-75-7

>  <ALogP> (124)
3.988

>  <HBA_Count> (124)
2

>  <HBD_Count> (124)
0

>  <Num_RotatableBonds> (124)
9

$$$$
Arranon (Nelarabine).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (125)
125

>  <Formula> (125)
C11H15N5O5

>  <MolWeight> (125)
297.2673

>  <Item Name> (125)
Nelarabine (Arranon)

>  <Catalog Number> (125)
S1213

>  <Synonyms> (125)
Arranon

>  <Target> (125)
DNA/RNA Synthesis

>  <Form> (125)
Free Base

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

>  <CAS Number> (125)
121032-29-9

>  <ALogP> (125)
-1.376

>  <HBA_Count> (125)
5

>  <HBD_Count> (125)
4

>  <Num_RotatableBonds> (125)
3

$$$$
Bleomycin sulfate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (126)
126

>  <Formula> (126)
C55H85N17O25S4

>  <MolWeight> (126)
1512.6223

>  <Item Name> (126)
Bleomycin sulfate

>  <Catalog Number> (126)
S1214

>  <Synonyms> (126)
Blenoxane

>  <Target> (126)
DNA/RNA Synthesis

>  <Form> (126)
Sulfate

>  <URL> (126)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

>  <CAS Number> (126)
9041-93-4

>  <ALogP> (126)
-10.534

>  <HBA_Count> (126)
18

>  <HBD_Count> (126)
20

>  <Num_RotatableBonds> (126)
36

$$$$
Clofarabine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (127)
127

>  <Formula> (127)
C10H11ClFN5O3

>  <MolWeight> (127)
303.6774432

>  <Item Name> (127)
Clofarabine

>  <Catalog Number> (127)
S1218

>  <Synonyms> (127)
Clolar, Evoltra

>  <Target> (127)
DNA/RNA Synthesis

>  <Form> (127)
Free Base

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

>  <CAS Number> (127)
123318-82-1

>  <ALogP> (127)
-0.085

>  <HBA_Count> (127)
4

>  <HBD_Count> (127)
3

>  <Num_RotatableBonds> (127)
2

$$$$
OSI-930.cdx
csChFnd80/05111810222D

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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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (128)
128

>  <Formula> (128)
C22H16F3N3O2S

>  <MolWeight> (128)
443.4415496

>  <Item Name> (128)
OSI-930

>  <Catalog Number> (128)
S1220

>  <Synonyms> (128)
N/A

>  <Target> (128)
c-Kit, VEGFR

>  <Form> (128)
Free Base

>  <URL> (128)
http://www.selleckchem.com/products/OSI-930.html

>  <CAS Number> (128)
728033-96-3

>  <ALogP> (128)
6.266

>  <HBA_Count> (128)
3

>  <HBD_Count> (128)
2

>  <Num_RotatableBonds> (128)
7

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/05111810222D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C11H17ClN4O4

>  <MolWeight> (129)
304.73008

>  <Item Name> (129)
Dexrazoxane Hydrochloride

>  <Catalog Number> (129)
S1222

>  <Synonyms> (129)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (129)
Others

>  <Form> (129)
Hydrochloride

>  <URL> (129)
http://www.selleckchem.com/products/Dexrazoxane-Hydrochloride.html

>  <CAS Number> (129)
149003-01-0

>  <ALogP> (129)
-1.722

>  <HBA_Count> (129)
4

>  <HBD_Count> (129)
2

>  <Num_RotatableBonds> (129)
3

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/05111810222D

 41 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C27H30ClNO11

>  <MolWeight> (130)
579.9802

>  <Item Name> (130)
Epirubicin Hydrochloride

>  <Catalog Number> (130)
S1223

>  <Synonyms> (130)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (130)
Topoisomerase

>  <Form> (130)
Hydrochloride

>  <URL> (130)
http://www.selleckchem.com/products/Ellence.html

>  <CAS Number> (130)
56390-09-1

>  <ALogP> (130)
0.338

>  <HBA_Count> (130)
6

>  <HBD_Count> (130)
5

>  <Num_RotatableBonds> (130)
5

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/05111810222D

 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
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 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C8H14N2O4Pt

>  <MolWeight> (131)
397.28576

>  <Item Name> (131)
Oxaliplatin (Eloxatin)

>  <Catalog Number> (131)
S1224

>  <Synonyms> (131)
Eloxatin

>  <Target> (131)
DNA/RNA Synthesis

>  <Form> (131)
Free Base

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

>  <CAS Number> (131)
61825-94-3

>  <ALogP> (131)
-3.423

>  <HBA_Count> (131)
0

>  <HBD_Count> (131)
2

>  <Num_RotatableBonds> (131)
1

$$$$
Etoposide.cdx
csChFnd80/05111810222D

 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
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    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
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4207    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    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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 13  9  1  0  0  0  0
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 16  2  1  0  0  0  0
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 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  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 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (132)
132

>  <Formula> (132)
C29H32O13

>  <MolWeight> (132)
588.55658

>  <Item Name> (132)
Etoposide (VP-16)
Etoposide

>  <Catalog Number> (132)
S1225

>  <Synonyms> (132)
Vepesid

>  <Target> (132)
Topoisomerase

>  <Form> (132)
Free Base

>  <URL> (132)
http://www.selleckchem.com/products/Etopophos.html

>  <CAS Number> (132)
33419-42-0

>  <ALogP> (132)
0.935

>  <HBA_Count> (132)
10

>  <HBD_Count> (132)
3

>  <Num_RotatableBonds> (132)
5

$$$$
KU-0063794.cdx
csChFnd80/05111810222D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C25H31N5O4

>  <MolWeight> (133)
465.54474

>  <Item Name> (133)
Ku-0063794

>  <Catalog Number> (133)
S1226

>  <Synonyms> (133)
N/A

>  <Target> (133)
mTOR

>  <Form> (133)
Free Base

>  <URL> (133)
http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (133)
938440-64-3

>  <ALogP> (133)
3.274

>  <HBA_Count> (133)
6

>  <HBD_Count> (133)
1

>  <Num_RotatableBonds> (133)
5

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/05111810222D

 35 38  0  0  0  0  0  0  0  0999 V2000
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  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  2  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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 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (134)
134

>  <Formula> (134)
C28H28ClNO4S

>  <MolWeight> (134)
510.04422

>  <Item Name> (134)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (134)
S1227

>  <Synonyms> (134)
Raloxifene Hydrochloride, keoxifene

>  <Target> (134)
Estrogen/progestogen Receptor

>  <Form> (134)
Hydrochloride

>  <URL> (134)
http://www.selleckchem.com/products/Evista.html

>  <CAS Number> (134)
82640-04-8

>  <ALogP> (134)
6.843

>  <HBA_Count> (134)
2

>  <HBD_Count> (134)
2

>  <Num_RotatableBonds> (134)
7

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/05111810222D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
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 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C10H13FN5O7P

>  <MolWeight> (135)
365.2116842

>  <Item Name> (135)
Fludarabine Phosphate (Fludara)

>  <Catalog Number> (135)
S1229

>  <Synonyms> (135)
N/A

>  <Target> (135)
DNA/RNA Synthesis

>  <Form> (135)
Phosphate

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

>  <CAS Number> (135)
75607-67-9

>  <ALogP> (135)
-1.384

>  <HBA_Count> (135)
5

>  <HBD_Count> (135)
3

>  <Num_RotatableBonds> (135)
4

$$$$
Topotecan.cdx
csChFnd80/05111810222D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    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
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 10  5  2  0  0  0  0
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 13  9  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 12  1  0  0  0  0
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 18 19  1  0  0  0  0
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 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C23H24ClN3O5

>  <MolWeight> (136)
457.90676

>  <Item Name> (136)
Topotecan HCl

>  <Catalog Number> (136)
S1231

>  <Synonyms> (136)
Hycamtin, NSC 609699

>  <Target> (136)
Topoisomerase

>  <Form> (136)
Hydrochloride

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

>  <CAS Number> (136)
119413-54-6

>  <ALogP> (136)
1.959

>  <HBA_Count> (136)
4

>  <HBD_Count> (136)
1

>  <Num_RotatableBonds> (136)
3

$$$$
2-Methoxyestradiol.cdx
csChFnd80/05111810222D

 25 28  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
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    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  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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    1.2082    2.7976    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
  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
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C19H26O3

>  <MolWeight> (137)
302.40794

>  <Item Name> (137)
2-Methoxyestradiol

>  <Catalog Number> (137)
S1233

>  <Synonyms> (137)
2-ME2

>  <Target> (137)
HIF

>  <Form> (137)
Free Base

>  <URL> (137)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (137)
362-07-2

>  <ALogP> (137)
3.821

>  <HBA_Count> (137)
1

>  <HBD_Count> (137)
2

>  <Num_RotatableBonds> (137)
1

$$$$
Letrozole.cdx
csChFnd80/05111810222D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    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  2  0  0  0  0
  4  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
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 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  9  1  0  0  0  0
 14 17  1  0  0  0  0
  8 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  8  1  0  0  0  0
 10 11  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C17H11N5

>  <MolWeight> (138)
285.30274

>  <Item Name> (138)
Letrozole

>  <Catalog Number> (138)
S1235

>  <Synonyms> (138)
Femara, Piroxicam

>  <Target> (138)
Aromatase

>  <Form> (138)
Free Base

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

>  <CAS Number> (138)
112809-51-5

>  <ALogP> (138)
2.749

>  <HBA_Count> (138)
2

>  <HBD_Count> (138)
0

>  <Num_RotatableBonds> (138)
3

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/05111810222D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (139)
139

>  <Formula> (139)
C6H6N6O2

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194.15084

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Temozolomide

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S1237

>  <Synonyms> (139)
Methazolastone, Temodar, Temodal

>  <Target> (139)
DNA/RNA Synthesis

>  <Form> (139)
Free Base

>  <URL> (139)
http://www.selleckchem.com/products/Methazolastone.html

>  <CAS Number> (139)
85622-93-1

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0.052

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1

$$$$
Agomelatine.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (140)
140

>  <Formula> (140)
C15H17NO2

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243.30098

>  <Item Name> (140)
Agomelatine

>  <Catalog Number> (140)
S1243

>  <Synonyms> (140)
Valdoxan, Melitor, Thymanax

>  <Target> (140)
5-HT Receptor

>  <Form> (140)
Free Base

>  <URL> (140)
http://www.selleckchem.com/products/Agomelatine.html

>  <CAS Number> (140)
138112-76-2

>  <ALogP> (140)
2.17

>  <HBA_Count> (140)
2

>  <HBD_Count> (140)
1

>  <Num_RotatableBonds> (140)
4

$$$$
MP-470.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (141)
141

>  <Formula> (141)
C23H21N5O3S

>  <MolWeight> (141)
447.50954

>  <Item Name> (141)
Amuvatinib (MP-470)

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S1244

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N/A

>  <Target> (141)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (141)
Free Base

>  <URL> (141)
http://www.selleckchem.com/products/MP-470.html

>  <CAS Number> (141)
850879-09-3

>  <ALogP> (141)
4.867

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5

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1

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5

$$$$
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csChFnd80/05111810222D

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>  <Mol_ID> (142)
142

>  <Formula> (142)
C12H9F3N2O2

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270.2072696

>  <Item Name> (142)
Leflunomide

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S1247

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Arava

>  <Target> (142)
Dehydrogenase

>  <Form> (142)
Free Base

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

>  <CAS Number> (142)
75706-12-6

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2.156

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3

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1

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3

$$$$
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csChFnd80/05111810222D

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>  <Mol_ID> (143)
143

>  <Formula> (143)
C15H12F2N6O3S

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>  <Item Name> (143)
JNJ-7706621

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S1249

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N/A

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CDK, Aurora Kinase

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Free Base

>  <URL> (143)
http://www.selleckchem.com/products/JNJ-7706621.html

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443797-96-4

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$$$$
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csChFnd80/05111810222D

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M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C21H16F4N4O2S

>  <MolWeight> (144)
464.4359528

>  <Item Name> (144)
MDV3100 (Enzalutamide)

>  <Catalog Number> (144)
S1250

>  <Synonyms> (144)
N/A

>  <Target> (144)
Androgen Receptor, P450

>  <Form> (144)
Free Base

>  <URL> (144)
http://www.selleckchem.com/products/MDV3100.html

>  <CAS Number> (144)
915087-33-1

>  <ALogP> (144)
4.954

>  <HBA_Count> (144)
2

>  <HBD_Count> (144)
1

>  <Num_RotatableBonds> (144)
4

$$$$
Dienogest.cdx
csChFnd80/05111810222D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (145)
145

>  <Formula> (145)
C20H25NO2

>  <MolWeight> (145)
311.418

>  <Item Name> (145)
Dienogest

>  <Catalog Number> (145)
S1251

>  <Synonyms> (145)
Natazia

>  <Target> (145)
Estrogen/progestogen Receptor

>  <Form> (145)
Free Base

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

>  <CAS Number> (145)
65928-58-7

>  <ALogP> (145)
3.046

>  <HBA_Count> (145)
1

>  <HBD_Count> (145)
0

>  <Num_RotatableBonds> (145)
1

$$$$
nepafenac.cdx
csChFnd80/05111810222D

 19 20  0  0  0  0  0  0  0  0999 V2000
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (146)
146

>  <Formula> (146)
C15H14N2O2

>  <MolWeight> (146)
254.28386

>  <Item Name> (146)
Nepafenac

>  <Catalog Number> (146)
S1255

>  <Synonyms> (146)
Nevanac

>  <Target> (146)
COX

>  <Form> (146)
Free Base

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

>  <CAS Number> (146)
78281-72-8

>  <ALogP> (146)
1.524

>  <HBA_Count> (146)
2

>  <HBD_Count> (146)
2

>  <Num_RotatableBonds> (146)
4

$$$$
Posaconazole.cdx
csChFnd80/05111810222D

 51 57  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C37H42F2N8O4

>  <MolWeight> (147)
700.7773864

>  <Item Name> (147)
Posaconazole

>  <Catalog Number> (147)
S1257

>  <Synonyms> (147)
Noxafil

>  <Target> (147)
P450 (e.g. CYP17)

>  <Form> (147)
Free Base

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

>  <CAS Number> (147)
171228-49-2

>  <ALogP> (147)
5.096

>  <HBA_Count> (147)
6

>  <HBD_Count> (147)
1

>  <Num_RotatableBonds> (147)
12

$$$$
Ramelteon.cdx
csChFnd80/05111810222D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C16H21NO2

>  <MolWeight> (148)
259.34344

>  <Item Name> (148)
Ramelteon (TAK-375)

>  <Catalog Number> (148)
S1259

>  <Synonyms> (148)
Rozerem, TAK-375

>  <Target> (148)
MT Receptor

>  <Form> (148)
Free Base

>  <URL> (148)
http://www.selleckchem.com/products/Ramelteon.html

>  <CAS Number> (148)
196597-26-9

>  <ALogP> (148)
2.826

>  <HBA_Count> (148)
2

>  <HBD_Count> (148)
1

>  <Num_RotatableBonds> (148)
4

$$$$
s4261.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C18H18ClMnN2O4

>  <MolWeight> (149)
416.737569

>  <Item Name> (149)
EUK 134

>  <Catalog Number> (149)
S4261

>  <Synonyms> (149)
N/A

>  <Target> (149)
Beta Amyloid

>  <Form> (149)
Complex

>  <URL> (149)
http://www.selleckchem.com/products/euk-134.html

>  <CAS Number> (149)
81065-76-1

>  <ALogP> (149)
3.526

>  <HBA_Count> (149)
4

>  <HBD_Count> (149)
0

>  <Num_RotatableBonds> (149)
2

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C22H23ClF3N

>  <MolWeight> (150)
393.8729296

>  <Item Name> (150)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Catalog Number> (150)
S1260

>  <Synonyms> (150)
Mimpara, Sensipar

>  <Target> (150)
CaSR

>  <Form> (150)
Hydrochloride

>  <URL> (150)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

>  <CAS Number> (150)
364782-34-3

>  <ALogP> (150)
6.338

>  <HBA_Count> (150)
0

>  <HBD_Count> (150)
1

>  <Num_RotatableBonds> (150)
7

$$$$
Celecoxib.cdx
csChFnd80/05111810222D

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

>  <Formula> (151)
C17H14F3N3O2S

>  <MolWeight> (151)
381.3721696

>  <Item Name> (151)
Celecoxib

>  <Catalog Number> (151)
S1261

>  <Synonyms> (151)
Celebrex, Celebra

>  <Target> (151)
COX

>  <Form> (151)
Free Base

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

>  <CAS Number> (151)
169590-42-5

>  <ALogP> (151)
4.428

>  <HBA_Count> (151)
3

>  <HBD_Count> (151)
1

>  <Num_RotatableBonds> (151)
4

$$$$
BMS-708163.cdx
csChFnd80/05111810222D

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152

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BMS-708163 (Avagacestat)

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N/A

>  <Target> (152)
Gamma-secretase

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Free Base

>  <URL> (152)
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>  <CAS Number> (152)
1146699-66-2

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3.364

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6

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10

$$$$
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>  <Formula> (153)
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PD173074

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S1264

>  <Synonyms> (153)
N/A

>  <Target> (153)
FGFR, VEGFR

>  <Form> (153)
Free Base

>  <URL> (153)
http://www.selleckchem.com/products/PD-173074.html

>  <CAS Number> (153)
219580-11-7

>  <ALogP> (153)
4.313

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6

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3

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13

$$$$
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>  <Mol_ID> (154)
154

>  <Formula> (154)
C24H29N7O5

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WYE-354

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S1266

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N/A

>  <Target> (154)
mTOR

>  <Form> (154)
Free Base

>  <URL> (154)
http://www.selleckchem.com/products/WYE-354.html

>  <CAS Number> (154)
1062169-56-5

>  <ALogP> (154)
1.886

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8

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1

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6

$$$$
PLX-4032.cdx
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>  <Mol_ID> (155)
155

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C23H18ClF2N3O3S

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>  <Item Name> (155)
Vemurafenib (PLX4032, RG7204)

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S1267

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RG7204

>  <Target> (155)
Raf

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Free Base

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918504-65-1

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4.953

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2

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7

$$$$
Adapalene.cdx
csChFnd80/05111810222D

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  1  2  2  0  0  0  0
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 12  7  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
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M  END
>  <Mol_ID> (156)
156

>  <Formula> (156)
C28H28O3

>  <MolWeight> (156)
412.52012

>  <Item Name> (156)
Adapalene

>  <Catalog Number> (156)
S1276

>  <Synonyms> (156)
Differin

>  <Target> (156)
Retinoid Receptor

>  <Form> (156)
Free Base

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

>  <CAS Number> (156)
106685-40-9

>  <ALogP> (156)
6.279

>  <HBA_Count> (156)
2

>  <HBD_Count> (156)
0

>  <Num_RotatableBonds> (156)
4

$$$$
Altretamine.cdx
csChFnd80/05111810222D

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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (157)
157

>  <Formula> (157)
C9H18N6

>  <MolWeight> (157)
210.27942

>  <Item Name> (157)
Altretamine (Hexalen)

>  <Catalog Number> (157)
S1278

>  <Synonyms> (157)
Hexalen

>  <Target> (157)
DNA alkylator

>  <Form> (157)
Free Base

>  <URL> (157)
http://www.selleckchem.com/products/Altretamine.html

>  <CAS Number> (157)
645-05-6

>  <ALogP> (157)
1.995

>  <HBA_Count> (157)
3

>  <HBD_Count> (157)
0

>  <Num_RotatableBonds> (157)
3

$$$$
Amisulpride.cdx
csChFnd80/05111810222D

 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
    3.3386    3.3296    0.0000 C   0  0  3  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> (158)
158

>  <Formula> (158)
C17H27N3O4S

>  <MolWeight> (158)
369.47898

>  <Item Name> (158)
Amisulpride

>  <Catalog Number> (158)
S1280

>  <Synonyms> (158)
Solian

>  <Target> (158)
Dopamine Receptor

>  <Form> (158)
Free Base

>  <URL> (158)
http://www.selleckchem.com/products/Amisulpride.html

>  <CAS Number> (158)
71675-85-9

>  <ALogP> (158)
1.127

>  <HBA_Count> (158)
4

>  <HBD_Count> (158)
2

>  <Num_RotatableBonds> (158)
7

$$$$
Aniracetam.cdx
csChFnd80/05111810222D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.3341    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0488    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3863    3.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  8  1  0  0  0  0
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M  END
>  <Mol_ID> (159)
159

>  <Formula> (159)
C12H13NO3

>  <MolWeight> (159)
219.23652

>  <Item Name> (159)
Aniracetam

>  <Catalog Number> (159)
S1281

>  <Synonyms> (159)
Draganon, Sarpul, Ampamet

>  <Target> (159)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (159)
Free Base

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

>  <CAS Number> (159)
72432-10-1

>  <ALogP> (159)
1.267

>  <HBA_Count> (159)
3

>  <HBD_Count> (159)
0

>  <Num_RotatableBonds> (159)
2

$$$$
Asenapine maleate.cdx
csChFnd80/05111810222D

 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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 15  6  1  0  0  0  0
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 18  4  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C21H20ClNO5

>  <MolWeight> (160)
401.8402

>  <Item Name> (160)
Asenapine maleate

>  <Catalog Number> (160)
S1283

>  <Synonyms> (160)
Saphris

>  <Target> (160)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (160)
Maleate

>  <URL> (160)
http://www.selleckchem.com/products/Asenapine.html

>  <CAS Number> (160)
65576-45-6, 135883-08-8 (Maleic acid)

>  <ALogP> (160)
0.883

>  <HBA_Count> (160)
3

>  <HBD_Count> (160)
0

>  <Num_RotatableBonds> (160)
2

$$$$
Benazepril hydrochloride.cdx
csChFnd80/05111810222D

 32 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (161)
161

>  <Formula> (161)
C24H29ClN2O5

>  <MolWeight> (161)
460.95046

>  <Item Name> (161)
Benazepril hydrochloride

>  <Catalog Number> (161)
S1284

>  <Synonyms> (161)
Lotensin

>  <Target> (161)
RAAS

>  <Form> (161)
Hydrochloride

>  <URL> (161)
http://www.selleckchem.com/products/Benazepril-hydrochloride.html

>  <CAS Number> (161)
86541-74-4

>  <ALogP> (161)
1.003

>  <HBA_Count> (161)
4

>  <HBD_Count> (161)
1

>  <Num_RotatableBonds> (161)
10

$$$$
Budesonide.cdx
csChFnd80/05111810222D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C25H34O6

>  <MolWeight> (162)
430.53386

>  <Item Name> (162)
Budesonide

>  <Catalog Number> (162)
S1286

>  <Synonyms> (162)
Rhinocort, Pulmicort , Entocort, Symbicort, Noex. Entocort EC

>  <Target> (162)
Glucocorticoid Receptor

>  <Form> (162)
Free Base

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

>  <CAS Number> (162)
51333-22-3

>  <ALogP> (162)
2.198

>  <HBA_Count> (162)
4

>  <HBD_Count> (162)
2

>  <Num_RotatableBonds> (162)
4

$$$$
Bumetanide.cdx
csChFnd80/05111810222D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C17H20N2O5S

>  <MolWeight> (163)
364.4161

>  <Item Name> (163)
Bumetanide

>  <Catalog Number> (163)
S1287

>  <Synonyms> (163)
Bumex

>  <Target> (163)
Others

>  <Form> (163)
Free Base

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

>  <CAS Number> (163)
28395-03-1

>  <ALogP> (163)
2.862

>  <HBA_Count> (163)
4

>  <HBD_Count> (163)
2

>  <Num_RotatableBonds> (163)
8

$$$$
Carmofur.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C11H16FN3O3

>  <MolWeight> (164)
257.2614432

>  <Item Name> (164)
Carmofur

>  <Catalog Number> (164)
S1289

>  <Synonyms> (164)
HCFU

>  <Target> (164)
Antimetabolites

>  <Form> (164)
Free Base

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

>  <CAS Number> (164)
61422-45-5

>  <ALogP> (164)
1.125

>  <HBA_Count> (164)
3

>  <HBD_Count> (164)
2

>  <Num_RotatableBonds> (164)
5

$$$$
Celastrol.cdx
csChFnd80/05111810222D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1851    0.0000 C   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
    8.4828    4.8951    0.0000 H   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
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   10.3928    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    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
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  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (165)
165

>  <Formula> (165)
C29H38O4

>  <MolWeight> (165)
450.60962

>  <Item Name> (165)
Celastrol

>  <Catalog Number> (165)
S1290

>  <Synonyms> (165)
N/A

>  <Target> (165)
Proteasome

>  <Form> (165)
Free Base

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

>  <CAS Number> (165)
34157-83-0

>  <ALogP> (165)
5.475

>  <HBA_Count> (165)
2

>  <HBD_Count> (165)
1

>  <Num_RotatableBonds> (165)
1

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/05111810222D

 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
   13.3058    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9347    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (166)
166

>  <Formula> (166)
C21H27Cl3N2O3

>  <MolWeight> (166)
461.80968

>  <Item Name> (166)
Cetirizine Dihydrochloride

>  <Catalog Number> (166)
S1291

>  <Synonyms> (166)
Zyrtec, Reactine

>  <Target> (166)
Histamine Receptor

>  <Form> (166)
Dihydrochloride

>  <URL> (166)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (166)
83881-52-1

>  <ALogP> (166)
1.217

>  <HBA_Count> (166)
2

>  <HBD_Count> (166)
0

>  <Num_RotatableBonds> (166)
8

$$$$
Cilnidipine.cdx
csChFnd80/05111810222D

 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
    9.6742    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.4165    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  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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 34 35  1  0  0  0  0
 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> (167)
167

>  <Formula> (167)
C27H28N2O7

>  <MolWeight> (167)
492.52042

>  <Item Name> (167)
Cilnidipine

>  <Catalog Number> (167)
S1293

>  <Synonyms> (167)
FRC 8653

>  <Target> (167)
Calcium Channel

>  <Form> (167)
Free Base

>  <URL> (167)
http://www.selleckchem.com/products/Cilnidipine.html

>  <CAS Number> (167)
132203-70-4

>  <ALogP> (167)
3.686

>  <HBA_Count> (167)
5

>  <HBD_Count> (167)
1

>  <Num_RotatableBonds> (167)
12

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/05111810222D

 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
    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
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 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
    3.6289    0.0049    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    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  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
  9 12  1  0  0  0  0
  9 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
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (168)
168

>  <Formula> (168)
C18H20O2

>  <MolWeight> (168)
268.3502

>  <Item Name> (168)
Diethylstilbestrol (Stilbestrol)

>  <Catalog Number> (168)
S1859

>  <Synonyms> (168)
diethylstilboestrol, DES, Stilbestrol, Agostilben

>  <Target> (168)
Estrogen/progestogen Receptor

>  <Form> (168)
Free Base

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

>  <CAS Number> (168)
56-53-1

>  <ALogP> (168)
5.137

>  <HBA_Count> (168)
0

>  <HBD_Count> (168)
2

>  <Num_RotatableBonds> (168)
4

$$$$
Diltiazem HCl.cdx
csChFnd80/05111810222D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0318    7.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    7.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9591    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7477    5.9981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3351    7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0533    3.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  2  0  0  0  0
 29  1  1  0  0  0  0
M  END
>  <Mol_ID> (169)
169

>  <Formula> (169)
C22H27ClN2O4S

>  <MolWeight> (169)
450.97878

>  <Item Name> (169)
Diltiazem HCl (Tiazac)

>  <Catalog Number> (169)
S1865

>  <Synonyms> (169)
Cardizem

>  <Target> (169)
Calcium Channel

>  <Form> (169)
Hydrochloride

>  <URL> (169)
http://www.selleckchem.com/products/Diltiazem-HCl(Tiazac).html

>  <CAS Number> (169)
33286-22-5

>  <ALogP> (169)
3.475

>  <HBA_Count> (169)
4

>  <HBD_Count> (169)
0

>  <Num_RotatableBonds> (169)
7

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/05111810222D

 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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    7.2536    6.2927    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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 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> (170)
170

>  <Formula> (170)
C17H22ClNO

>  <MolWeight> (170)
291.81568

>  <Item Name> (170)
Diphenhydramine HCl (Benadryl)

>  <Catalog Number> (170)
S1866

>  <Synonyms> (170)
Dimedrol

>  <Target> (170)
Histamine Receptor

>  <Form> (170)
Hydrochloride

>  <URL> (170)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

>  <CAS Number> (170)
147-24-0

>  <ALogP> (170)
3.766

>  <HBA_Count> (170)
1

>  <HBD_Count> (170)
0

>  <Num_RotatableBonds> (170)
6

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/05111810222D

 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
    7.2536    1.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    1.2833    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> (171)
171

>  <Formula> (171)
C21H24ClNO

>  <MolWeight> (171)
341.87436

>  <Item Name> (171)
Dapoxetine hydrochloride (Priligy)

>  <Catalog Number> (171)
S1869

>  <Synonyms> (171)
Priligy, LY-210448 hydrochloride

>  <Target> (171)
5-HT Receptor

>  <Form> (171)
Hydrochloride

>  <URL> (171)
http://www.selleckchem.com/products/Dapoxetine-hydrochloride(Priligy).html

>  <CAS Number> (171)
129938-20-1

>  <ALogP> (171)
4.917

>  <HBA_Count> (171)
1

>  <HBD_Count> (171)
0

>  <Num_RotatableBonds> (171)
6

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/05111810222D

 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
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 13  9  2  0  0  0  0
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  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (172)
172

>  <Formula> (172)
C10H8Cl3N3O

>  <MolWeight> (172)
292.54902

>  <Item Name> (172)
Anagrelide hydrochloride

>  <Catalog Number> (172)
S3172

>  <Synonyms> (172)
N/A

>  <Target> (172)
PDE

>  <Form> (172)
Hydrochloride

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

>  <CAS Number> (172)
58579-51-4

>  <ALogP> (172)
2.347

>  <HBA_Count> (172)
2

>  <HBD_Count> (172)
1

>  <Num_RotatableBonds> (172)
0

$$$$
Antipyrine.cdx
csChFnd80/05111810222D

 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
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  1 14  1  0  0  0  0
M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C11H12N2O

>  <MolWeight> (173)
188.22578

>  <Item Name> (173)
Antipyrine

>  <Catalog Number> (173)
S3173

>  <Synonyms> (173)
N/A

>  <Target> (173)
COX

>  <Form> (173)
Free Base

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

>  <CAS Number> (173)
60-80-0

>  <ALogP> (173)
1.218

>  <HBA_Count> (173)
1

>  <HBD_Count> (173)
0

>  <Num_RotatableBonds> (173)
1

$$$$
Felodipine.cdx
csChFnd80/05111810222D

 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> (174)
174

>  <Formula> (174)
C18H19Cl2NO4

>  <MolWeight> (174)
384.25376

>  <Item Name> (174)
Felodipine (Plendil)

>  <Catalog Number> (174)
S1885

>  <Synonyms> (174)
Renedil, Feloday

>  <Target> (174)
NULL

>  <Form> (174)
Free Base

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

>  <CAS Number> (174)
72509-76-3

>  <ALogP> (174)
3.549

>  <HBA_Count> (174)
4

>  <HBD_Count> (174)
1

>  <Num_RotatableBonds> (174)
6

$$$$
Deflazacort.cdx
csChFnd80/05111810222D

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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
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 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
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 14 24  1  1  0  0  0
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 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C25H31NO6

>  <MolWeight> (175)
441.51674

>  <Item Name> (175)
Deflazacort (Calcort)

>  <Catalog Number> (175)
S1888

>  <Synonyms> (175)
Cortax, Decortil, Deflanil

>  <Target> (175)
Glucocorticoid Receptor

>  <Form> (175)
Free Base

>  <URL> (175)
http://www.selleckchem.com/products/Deflazacor.html

>  <CAS Number> (175)
14484-47-0

>  <ALogP> (175)
1.67

>  <HBA_Count> (175)
6

>  <HBD_Count> (175)
1

>  <Num_RotatableBonds> (175)
4

$$$$
Nizatidine.cdx
csChFnd80/05111810222D

 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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    2.2607    4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    6.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    6.7948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9893    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6893   12.8570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7751    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    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  1  1  0  0  0  0
  2  6  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 13  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  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
M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C12H21N5O2S2

>  <MolWeight> (176)
331.45744

>  <Item Name> (176)
Nizatidine

>  <Catalog Number> (176)
S1890

>  <Synonyms> (176)
Axid

>  <Target> (176)
Histamine Receptor

>  <Form> (176)
Free Base

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

>  <CAS Number> (176)
76963-41-2

>  <ALogP> (176)
0.643

>  <HBA_Count> (176)
1

>  <HBD_Count> (176)
2

>  <Num_RotatableBonds> (176)
10

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/05111810222D

 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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    0.0000    2.0879    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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 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C18H28ClNO2

>  <MolWeight> (177)
325.87342

>  <Item Name> (177)
Dyclonine hydrochloride

>  <Catalog Number> (177)
S2041

>  <Synonyms> (177)
N/A

>  <Target> (177)
Sodium Channel

>  <Form> (177)
Hydrochloride

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

>  <CAS Number> (177)
536-43-6

>  <ALogP> (177)
4.435

>  <HBA_Count> (177)
2

>  <HBD_Count> (177)
0

>  <Num_RotatableBonds> (177)
8

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/05111810222D

 16 16  0  0  0  0  0  0  0  0999 V2000
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 10 15  1  1  0  0  0
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M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C10H14N2O4

>  <MolWeight> (178)
226.22916

>  <Item Name> (178)
Carbidopa

>  <Catalog Number> (178)
S1891

>  <Synonyms> (178)
Lodosyn

>  <Target> (178)
Decarboxylase

>  <Form> (178)
Free Base

>  <URL> (178)
http://www.selleckchem.com/products/Carbidopa.html

>  <CAS Number> (178)
28860-95-9

>  <ALogP> (178)
0.364

>  <HBA_Count> (178)
1

>  <HBD_Count> (178)
4

>  <Num_RotatableBonds> (178)
4

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/05111810222D

 33 35  0  0  0  0  0  0  0  0999 V2000
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    6.0411    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    2.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    5.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0193    6.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    7.7325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7541    6.4010    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C24H29N5O3

>  <MolWeight> (179)
435.51876

>  <Item Name> (179)
Valsartan (Diovan)

>  <Catalog Number> (179)
S1894

>  <Synonyms> (179)
N/A

>  <Target> (179)
RAAS

>  <Form> (179)
Free Base

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

>  <CAS Number> (179)
137862-53-4

>  <ALogP> (179)
4.538

>  <HBA_Count> (179)
5

>  <HBD_Count> (179)
1

>  <Num_RotatableBonds> (179)
10

$$$$

csChFnd80/05111810222D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6372    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2744    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4869    2.1000    0.0000 C   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
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 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  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 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
  7 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 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> (180)
180

>  <Formula> (180)
C24H40N8O4

>  <MolWeight> (180)
504.6256

>  <Item Name> (180)
Dipyridamole (Persantine)

>  <Catalog Number> (180)
S1895

>  <Synonyms> (180)
Permole

>  <Target> (180)
PDE

>  <Form> (180)
Free Base

>  <URL> (180)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

>  <CAS Number> (180)
58-32-2

>  <ALogP> (180)
2.483

>  <HBA_Count> (180)
4

>  <HBD_Count> (180)
4

>  <Num_RotatableBonds> (180)
12

$$$$
Hydroxyurea.cdx
csChFnd80/05111810222D

  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> (181)
181

>  <Formula> (181)
CH4N2O2

>  <MolWeight> (181)
76.05466

>  <Item Name> (181)
Hydroxyurea (Cytodrox)

>  <Catalog Number> (181)
S1896

>  <Synonyms> (181)
Hydrea, Biosupressin

>  <Target> (181)
DNA/RNA Synthesis

>  <Form> (181)
Free Base

>  <URL> (181)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

>  <CAS Number> (181)
127-07-1

>  <ALogP> (181)
-1.03

>  <HBA_Count> (181)
1

>  <HBD_Count> (181)
2

>  <Num_RotatableBonds> (181)
0

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/05111810222D

  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> (182)
182

>  <Formula> (182)
IK

>  <MolWeight> (182)
166.00277

>  <Item Name> (182)
Potassium iodide

>  <Catalog Number> (182)
S1897

>  <Synonyms> (182)
N/A

>  <Target> (182)
Others

>  <Form> (182)
Inorganic salt

>  <URL> (182)
http://www.selleckchem.com/products/Potassium-iodide.html

>  <CAS Number> (182)
7681-11-0

>  <ALogP> (182)
-3.113

>  <HBA_Count> (182)
0

>  <HBD_Count> (182)
0

>  <Num_RotatableBonds> (182)
0

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/05111810222D

 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
    3.2539    4.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618    6.0083    0.0000 C   0  0  1  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
  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
 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
 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> (183)
183

>  <Formula> (183)
C17H21ClN2O2

>  <MolWeight> (183)
320.81384

>  <Item Name> (183)
Tropisetron HCl

>  <Catalog Number> (183)
S1898

>  <Synonyms> (183)
Navoban

>  <Target> (183)
5-HT Receptor

>  <Form> (183)
Hydrochloride

>  <URL> (183)
http://www.selleckchem.com/products/Tropisetron-hydrochloride.html

>  <CAS Number> (183)
105826-92-4

>  <ALogP> (183)
2.366

>  <HBA_Count> (183)
3

>  <HBD_Count> (183)
0

>  <Num_RotatableBonds> (183)
3

$$$$
Nicotinamide.cdx
csChFnd80/05111810222D

  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> (184)
184

>  <Formula> (184)
C6H6N2O

>  <MolWeight> (184)
122.12464

>  <Item Name> (184)
Nicotinamide (Vitamin B3)

>  <Catalog Number> (184)
S1899

>  <Synonyms> (184)
Niacinamide, Nicotinic acid amide

>  <Target> (184)
NULL

>  <Form> (184)
Free Base

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

>  <CAS Number> (184)
98-92-0

>  <ALogP> (184)
-0.319

>  <HBA_Count> (184)
2

>  <HBD_Count> (184)
1

>  <Num_RotatableBonds> (184)
1

$$$$
Vitamin B12.cdx
csChFnd80/05111810222D

 94100  0  0  0  0  0  0  0  0999 V2000
    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
    8.3147   16.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5753   15.1735    0.0000 N   0  0  0  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
    9.6615   10.2640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.1277   10.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   10.2284   19.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (185)
185

>  <Formula> (185)
C63H88CoN14O14P

>  <MolWeight> (185)
1355.365181

>  <Item Name> (185)
Vitamin B12

>  <Catalog Number> (185)
S1902

>  <Synonyms> (185)
Cobalamin, vitamin B-12, Cyanocobalamin

>  <Target> (185)
Vitamin

>  <Form> (185)
Free Base

>  <URL> (185)
http://www.selleckchem.com/products/Vitamin-B12.html

>  <CAS Number> (185)
68-19-9

>  <ALogP> (185)
-1.129

>  <HBA_Count> (185)
14

>  <HBD_Count> (185)
9

>  <Num_RotatableBonds> (185)
26

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (186)
186

>  <Formula> (186)
C6H9N3O3

>  <MolWeight> (186)
171.15396

>  <Item Name> (186)
Metronidazole (Flagyl)

>  <Catalog Number> (186)
S1907

>  <Synonyms> (186)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587

>  <Target> (186)
DNA/RNA Synthesis

>  <Form> (186)
Free Base

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

>  <CAS Number> (186)
443-48-1

>  <ALogP> (186)
-0.337

>  <HBA_Count> (186)
1

>  <HBD_Count> (186)
1

>  <Num_RotatableBonds> (186)
3

$$$$
Flutamide .cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C11H11F3N2O3

>  <MolWeight> (187)
276.2118496

>  <Item Name> (187)
Flutamide (Eulexin)

>  <Catalog Number> (187)
S1908

>  <Synonyms> (187)
Flutamin, Drogenil

>  <Target> (187)
P450

>  <Form> (187)
Free Base

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

>  <CAS Number> (187)
13311-84-7

>  <ALogP> (187)
2.916

>  <HBA_Count> (187)
1

>  <HBD_Count> (187)
1

>  <Num_RotatableBonds> (187)
4

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/05111810222D

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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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  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
  8 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 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (188)
188

>  <Formula> (188)
C24H25FNNaO4

>  <MolWeight> (188)
433.4477732

>  <Item Name> (188)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (188)
S1909

>  <Synonyms> (188)
Vastin

>  <Target> (188)
HMG-CoA Reductase

>  <Form> (188)
Sodium

>  <URL> (188)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (188)
93957-55-2

>  <ALogP> (188)
2.77

>  <HBA_Count> (188)
0

>  <HBD_Count> (188)
2

>  <Num_RotatableBonds> (188)
8

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/05111810222D

 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> (189)
189

>  <Formula> (189)
C10H11N3O3S

>  <MolWeight> (189)
253.27764

>  <Item Name> (189)
Sulfamethoxazole

>  <Catalog Number> (189)
S1915

>  <Synonyms> (189)
Gantanol

>  <Target> (189)
Antifection

>  <Form> (189)
Free Base

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

>  <CAS Number> (189)
723-46-6

>  <ALogP> (189)
0.709

>  <HBA_Count> (189)
4

>  <HBD_Count> (189)
2

>  <Num_RotatableBonds> (189)
3

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/05111810222D

 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> (190)
190

>  <Formula> (190)
C11H13N3O3S

>  <MolWeight> (190)
267.30422

>  <Item Name> (190)
Sulfisoxazole

>  <Catalog Number> (190)
S1916

>  <Synonyms> (190)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (190)
Antifection

>  <Form> (190)
Free Base

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

>  <CAS Number> (190)
127-69-5

>  <ALogP> (190)
0.918

>  <HBA_Count> (190)
4

>  <HBD_Count> (190)
2

>  <Num_RotatableBonds> (190)
3

$$$$

csChFnd80/05111810222D

 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> (191)
191

>  <Formula> (191)
C25H30ClN3

>  <MolWeight> (191)
407.9788

>  <Item Name> (191)
Crystal violet

>  <Catalog Number> (191)
S1917

>  <Synonyms> (191)
Gentian violet, Hexamethyl pararosaniline chloride

>  <Target> (191)
Others

>  <Form> (191)
quaternary-N chloride salt

>  <URL> (191)
http://www.selleckchem.com/products/Crystal-violet.html

>  <CAS Number> (191)
548-62-9

>  <ALogP> (191)
2.25

>  <HBA_Count> (191)
0

>  <HBD_Count> (191)
0

>  <Num_RotatableBonds> (191)
4

$$$$
HALDOL (haloperidol).cdx
csChFnd80/05111810222D

 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> (192)
192

>  <Formula> (192)
C21H23ClFNO2

>  <MolWeight> (192)
375.8642232

>  <Item Name> (192)
Haloperidol (Haldol)

>  <Catalog Number> (192)
S1920

>  <Synonyms> (192)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (192)
Dopamine Receptor

>  <Form> (192)
Free Base

>  <URL> (192)
http://www.selleckchem.com/products/Haloperidol(Haldol).html

>  <CAS Number> (192)
52-86-8

>  <ALogP> (192)
3.887

>  <HBA_Count> (192)
1

>  <HBD_Count> (192)
0

>  <Num_RotatableBonds> (192)
6

$$$$
HEDULIN (phenindione).cdx
csChFnd80/05111810222D

 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> (193)
193

>  <Formula> (193)
C15H10O2

>  <MolWeight> (193)
222.2387

>  <Item Name> (193)
Phenindione (Rectadione)

>  <Catalog Number> (193)
S1921

>  <Synonyms> (193)
Dindevan, Rectadione

>  <Target> (193)
Vitamin

>  <Form> (193)
Free Base

>  <URL> (193)
http://www.selleckchem.com/products/Phenindione(Rectadione).html

>  <CAS Number> (193)
83-12-5

>  <ALogP> (193)
2.819

>  <HBA_Count> (193)
2

>  <HBD_Count> (193)
0

>  <Num_RotatableBonds> (193)
1

$$$$
Irsogladine.cdx
csChFnd80/05111810222D

 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> (194)
194

>  <Formula> (194)
C9H7Cl2N5

>  <MolWeight> (194)
256.09138

>  <Item Name> (194)
Irsogladine

>  <Catalog Number> (194)
S1929

>  <Synonyms> (194)
N/A

>  <Target> (194)
AChR,PDE

>  <Form> (194)
Free Base

>  <URL> (194)
http://www.selleckchem.com/products/Irsogladine-maleate.html

>  <CAS Number> (194)
57381-26-7

>  <ALogP> (194)
2.443

>  <HBA_Count> (194)
3

>  <HBD_Count> (194)
2

>  <Num_RotatableBonds> (194)
1

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/05111810222D

 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> (195)
195

>  <Formula> (195)
C21H27FO6

>  <MolWeight> (195)
394.4338832

>  <Item Name> (195)
Triamcinolone (Aristocort)

>  <Catalog Number> (195)
S1933

>  <Synonyms> (195)
Kenacort, Tri-Nasal, Triaderm, Azmacort, Trilone, Volon A, Tristoject, Fougera, Tricortone

>  <Target> (195)
Glucocorticoid Receptor

>  <Form> (195)
Free Base

>  <URL> (195)
http://www.selleckchem.com/products/Triamcinolone(Aristocort).html

>  <CAS Number> (195)
124-94-7

>  <ALogP> (195)
0.422

>  <HBA_Count> (195)
2

>  <HBD_Count> (195)
3

>  <Num_RotatableBonds> (195)
2

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/05111810222D

 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> (196)
196

>  <Formula> (196)
C30H24N4O8

>  <MolWeight> (196)
568.53356

>  <Item Name> (196)
Azilsartan Medoxomil (TAK-491)

>  <Catalog Number> (196)
S3057

>  <Synonyms> (196)
N/A

>  <Target> (196)
RAAS

>  <Form> (196)
Free Base

>  <URL> (196)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

>  <CAS Number> (196)
863031-21-4

>  <ALogP> (196)
5.27

>  <HBA_Count> (196)
10

>  <HBD_Count> (196)
1

>  <Num_RotatableBonds> (196)
10

$$$$
Medetomidine hcl.cdx
csChFnd80/05111810222D

 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> (197)
197

>  <Formula> (197)
C13H17ClN2

>  <MolWeight> (197)
236.74048

>  <Item Name> (197)
Medetomidine HCl

>  <Catalog Number> (197)
S3060

>  <Synonyms> (197)
N/A

>  <Target> (197)
Adrenergic Receptor

>  <Form> (197)
HCl

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

>  <CAS Number> (197)
86347-15-1

>  <ALogP> (197)
3.515

>  <HBA_Count> (197)
1

>  <HBD_Count> (197)
1

>  <Num_RotatableBonds> (197)
2

$$$$
Cilostazol.cdx
csChFnd80/05111810222D

 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
  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
  2 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 18 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C20H27N5O2

>  <MolWeight> (198)
369.46068

>  <Item Name> (198)
Cilostazol

>  <Catalog Number> (198)
S1294

>  <Synonyms> (198)
Pletal

>  <Target> (198)
PDE

>  <Form> (198)
Free Base

>  <URL> (198)
http://www.selleckchem.com/products/Cilostazol.html

>  <CAS Number> (198)
73963-72-1

>  <ALogP> (198)
3.23

>  <HBA_Count> (198)
5

>  <HBD_Count> (198)
1

>  <Num_RotatableBonds> (198)
7

$$$$
Epothilone A.cdx
csChFnd80/05111810222D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  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
 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 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (199)
199

>  <Formula> (199)
C26H39NO6S

>  <MolWeight> (199)
493.65596

>  <Item Name> (199)
Epothilone A

>  <Catalog Number> (199)
S1297

>  <Synonyms> (199)
N/A

>  <Target> (199)
Microtubule Associated

>  <Form> (199)
Free Base

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

>  <CAS Number> (199)
152044-53-6

>  <ALogP> (199)
3.574

>  <HBA_Count> (199)
5

>  <HBD_Count> (199)
2

>  <Num_RotatableBonds> (199)
2

$$$$
Floxuridine.cdx
csChFnd80/05111810222D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C9H11FN2O5

>  <MolWeight> (200)
246.1924432

>  <Item Name> (200)
Floxuridine

>  <Catalog Number> (200)
S1299

>  <Synonyms> (200)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP

>  <Target> (200)
DNA/RNA Synthesis

>  <Form> (200)
Free Base

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

>  <CAS Number> (200)
50-91-9

>  <ALogP> (200)
-1.775

>  <HBA_Count> (200)
3

>  <HBD_Count> (200)
3

>  <Num_RotatableBonds> (200)
2

$$$$
Ftorafur.cdx
csChFnd80/05111810222D

 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
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    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
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  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (201)
201

>  <Formula> (201)
C8H9FN2O3

>  <MolWeight> (201)
200.1670632

>  <Item Name> (201)
Tegafur (FT-207, NSC 148958)

>  <Catalog Number> (201)
S1300

>  <Synonyms> (201)
N/A

>  <Target> (201)
DNA/RNA Synthesis

>  <Form> (201)
Free Base

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

>  <CAS Number> (201)
17902-23-7

>  <ALogP> (201)
-0.625

>  <HBA_Count> (201)
3

>  <HBD_Count> (201)
1

>  <Num_RotatableBonds> (201)
1

$$$$
1.cdx
csChFnd80/05111810222D

 28 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  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    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    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
    8.4702    2.0976    0.0000 C   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
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   10.8909    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3158    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    5.5951    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  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 11 12  2  0  0  0  0
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 20 27  1  0  0  0  0
 23 28  1  6  0  0  0
M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C18H16F2N4O2S

>  <MolWeight> (202)
390.4070464

>  <Item Name> (202)
LY2886721

>  <Catalog Number> (202)
S2156

>  <Synonyms> (202)
N/A

>  <Target> (202)
BACE

>  <Form> (202)
Free Base

>  <URL> (202)
http://www.selleckchem.com/products/LY-2886721.html

>  <CAS Number> (202)
1262036-50-9

>  <ALogP> (202)
2.134

>  <HBA_Count> (202)
4

>  <HBD_Count> (202)
2

>  <Num_RotatableBonds> (202)
3

$$$$
Ifosfamide.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (203)
203

>  <Formula> (203)
C7H15Cl2N2O2P

>  <MolWeight> (203)
261.085961

>  <Item Name> (203)
Ifosfamide

>  <Catalog Number> (203)
S1302

>  <Synonyms> (203)
Mitoxana, Ifex

>  <Target> (203)
DNA/RNA Synthesis

>  <Form> (203)
Free Base

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

>  <CAS Number> (203)
3778-73-2

>  <ALogP> (203)
0.144

>  <HBA_Count> (203)
2

>  <HBD_Count> (203)
1

>  <Num_RotatableBonds> (203)
5

$$$$
Megestrol Acetate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (204)
204

>  <Formula> (204)
C24H32O4

>  <MolWeight> (204)
384.50848

>  <Item Name> (204)
Megestrol Acetate

>  <Catalog Number> (204)
S1304

>  <Synonyms> (204)
Megace, Megace ES

>  <Target> (204)
Androgen Receptor

>  <Form> (204)
Free Base

>  <URL> (204)
http://www.selleckchem.com/products/Megestrol-Acetate.html

>  <CAS Number> (204)
595-33-5

>  <ALogP> (204)
3.505

>  <HBA_Count> (204)
4

>  <HBD_Count> (204)
0

>  <Num_RotatableBonds> (204)
3

$$$$
Mercaptopurine.cdx
csChFnd80/05111810222D

 10 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (205)
205

>  <Formula> (205)
C5H4N4S

>  <MolWeight> (205)
152.17706

>  <Item Name> (205)
Mercaptopurine (6-MP)

>  <Catalog Number> (205)
S1305

>  <Synonyms> (205)
Purinethol, 6-mercaptopurine, 6-MP

>  <Target> (205)
DNA/RNA Synthesis

>  <Form> (205)
Free Base

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

>  <CAS Number> (205)
50-44-2

>  <ALogP> (205)
0.367

>  <HBA_Count> (205)
2

>  <HBD_Count> (205)
2

>  <Num_RotatableBonds> (205)
0

$$$$
Streptozocin.cdx
csChFnd80/05111810222D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (206)
206

>  <Formula> (206)
C8H15N3O7

>  <MolWeight> (206)
265.2206

>  <Item Name> (206)
Streptozotocin (STZ)

>  <Catalog Number> (206)
S1312

>  <Synonyms> (206)
Streptozocin, Zanosar, STZ

>  <Target> (206)
DNA alkylator

>  <Form> (206)
Free Base

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

>  <CAS Number> (206)
18883-66-4

>  <ALogP> (206)
-2.285

>  <HBA_Count> (206)
3

>  <HBD_Count> (206)
4

>  <Num_RotatableBonds> (206)
3

$$$$
ki16425.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C23H23ClN2O5S

>  <MolWeight> (207)
474.95712

>  <Item Name> (207)
Ki16425

>  <Catalog Number> (207)
S1315

>  <Synonyms> (207)
N/A

>  <Target> (207)
LPA Receptor

>  <Form> (207)
Free Base

>  <URL> (207)
http://www.selleckchem.com/products/Ki16425.html

>  <CAS Number> (207)
355025-24-0

>  <ALogP> (207)
5.043

>  <HBA_Count> (207)
5

>  <HBD_Count> (207)
1

>  <Num_RotatableBonds> (207)
10

$$$$
Alizarin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C14H8O4

>  <MolWeight> (208)
240.21092

>  <Item Name> (208)
Alizarin

>  <Catalog Number> (208)
S2526

>  <Synonyms> (208)
Rubia, alizarin crimson, crimson madder, rose madder

>  <Target> (208)
P450 (e.g. CYP17)

>  <Form> (208)
Free Base

>  <URL> (208)
http://www.selleckchem.com/products/Alizarin.html

>  <CAS Number> (208)
72-48-0

>  <ALogP> (208)
2.324

>  <HBA_Count> (208)
2

>  <HBD_Count> (208)
2

>  <Num_RotatableBonds> (208)
0

$$$$
Costunolide.cdx
csChFnd80/05111810222D

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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C15H20O2

>  <MolWeight> (209)
232.3181

>  <Item Name> (209)
Costunolide

>  <Catalog Number> (209)
S1319

>  <Synonyms> (209)
N/A

>  <Target> (209)
Telomerase

>  <Form> (209)
Free Base

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

>  <CAS Number> (209)
553-21-9

>  <ALogP> (209)
4.022

>  <HBA_Count> (209)
2

>  <HBD_Count> (209)
0

>  <Num_RotatableBonds> (209)
0

$$$$
Dexamethasone.cdx
csChFnd80/05111810222D

 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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C22H29FO5

>  <MolWeight> (210)
392.4610632

>  <Item Name> (210)
Dexamethasone

>  <Catalog Number> (210)
S1322

>  <Synonyms> (210)
Decadron

>  <Target> (210)
IL Receptor

>  <Form> (210)
Free Base

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

>  <CAS Number> (210)
50-02-2

>  <ALogP> (210)
1.708

>  <HBA_Count> (210)
2

>  <HBD_Count> (210)
2

>  <Num_RotatableBonds> (210)
2

$$$$
Doxazosin mesylate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (211)
211

>  <Formula> (211)
C24H29N5O8S

>  <MolWeight> (211)
547.58076

>  <Item Name> (211)
Doxazosin mesylate

>  <Catalog Number> (211)
S1324

>  <Synonyms> (211)
Cardura, Carduran

>  <Target> (211)
Adrenergic Receptor

>  <Form> (211)
Mesylate

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

>  <CAS Number> (211)
77883-43-3

>  <ALogP> (211)
2.071

>  <HBA_Count> (211)
7

>  <HBD_Count> (211)
1

>  <Num_RotatableBonds> (211)
4

$$$$
Etodolac.cdx
csChFnd80/05111810222D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (212)
212

>  <Formula> (212)
C17H21NO3

>  <MolWeight> (212)
287.35354

>  <Item Name> (212)
Etodolac (Lodine)

>  <Catalog Number> (212)
S1328

>  <Synonyms> (212)
Lodine, Lodine XL

>  <Target> (212)
COX
COX

>  <Form> (212)
Free Base

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

>  <CAS Number> (212)
41340-25-4

>  <ALogP> (212)
3.723

>  <HBA_Count> (212)
2

>  <HBD_Count> (212)
1

>  <Num_RotatableBonds> (212)
4

$$$$
Etomidate.cdx
csChFnd80/05111810222D

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    6.1647    3.6032    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0912    4.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4568    4.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501    5.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    6.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6480    5.5162    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  1  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
  6 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 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
M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C14H16N2O2

>  <MolWeight> (213)
244.28904

>  <Item Name> (213)
Etomidate

>  <Catalog Number> (213)
S1329

>  <Synonyms> (213)
Amidate

>  <Target> (213)
GABA Receptor

>  <Form> (213)
Free Base

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

>  <CAS Number> (213)
33125-97-2

>  <ALogP> (213)
2.379

>  <HBA_Count> (213)
3

>  <HBD_Count> (213)
0

>  <Num_RotatableBonds> (213)
5

$$$$
Fluconazole.cdx
csChFnd80/05111810222D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    9.4777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    4.6364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    5.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    5.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6841    4.7670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209    5.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    7.0198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5515    6.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  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  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
  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  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
 10 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 18  1  0  0  0  0
M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C13H12F2N6O

>  <MolWeight> (214)
306.2707864

>  <Item Name> (214)
Fluconazole

>  <Catalog Number> (214)
S1331

>  <Synonyms> (214)
Diflucan, Trican, Alfumet

>  <Target> (214)
P450 (e.g. CYP17)

>  <Form> (214)
Free Base

>  <URL> (214)
http://www.selleckchem.com/products/Fluconazole.html

>  <CAS Number> (214)
86386-73-4

>  <ALogP> (214)
0.75

>  <HBA_Count> (214)
4

>  <HBD_Count> (214)
0

>  <Num_RotatableBonds> (214)
5

$$$$
Flumazenil.cdx
csChFnd80/05111810222D

 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
    1.2082    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    6.4505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022    5.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9624    0.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    5.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7866    6.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0032    4.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3927    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1958    3.3647    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 11  1  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  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 11  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C15H14FN3O3

>  <MolWeight> (215)
303.2883632

>  <Item Name> (215)
Flumazenil

>  <Catalog Number> (215)
S1332

>  <Synonyms> (215)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (215)
GABA Receptor

>  <Form> (215)
Free Base

>  <URL> (215)
http://www.selleckchem.com/products/Flumazenil.html

>  <CAS Number> (215)
78755-81-4

>  <ALogP> (215)
1.583

>  <HBA_Count> (215)
4

>  <HBD_Count> (215)
0

>  <Num_RotatableBonds> (215)
3

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/05111810222D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    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 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232    2.7708    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  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 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 10  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C17H19ClF3NO

>  <MolWeight> (216)
345.7870696

>  <Item Name> (216)
Fluoxetine  HCl

>  <Catalog Number> (216)
S1333

>  <Synonyms> (216)
Prozac, Sarafem

>  <Target> (216)
5-HT Receptor

>  <Form> (216)
Hydrochloride

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

>  <CAS Number> (216)
56296-78-7

>  <ALogP> (216)
4.415

>  <HBA_Count> (216)
1

>  <HBD_Count> (216)
1

>  <Num_RotatableBonds> (216)
7

$$$$
Flupirtine maleate.cdx
csChFnd80/05111810222D

 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
    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
    8.4997    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8968    4.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8902    3.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2425    4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5279    2.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2359    3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5882    3.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5781    2.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9505    4.8133    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
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  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  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C19H21FN4O6

>  <MolWeight> (217)
420.3916432

>  <Item Name> (217)
Flupirtine maleate

>  <Catalog Number> (217)
S1334

>  <Synonyms> (217)
Katadolon

>  <Target> (217)
Antimetabolites

>  <Form> (217)
Maleate

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

>  <CAS Number> (217)
75507-68-5

>  <ALogP> (217)
2.76

>  <HBA_Count> (217)
5

>  <HBD_Count> (217)
3

>  <Num_RotatableBonds> (217)
8

$$$$
Gatifloxacin.cdx
csChFnd80/05111810222D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 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
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    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> (218)
218

>  <Formula> (218)
C19H22FN3O4

>  <MolWeight> (218)
375.3940832

>  <Item Name> (218)
Gatifloxacin

>  <Catalog Number> (218)
S1340

>  <Synonyms> (218)
Gatiflo,Tequin and Zymar

>  <Target> (218)
Topoisomerase

>  <Form> (218)
Free Base

>  <URL> (218)
http://www.selleckchem.com/products/Gatifloxacin.html

>  <CAS Number> (218)
112811-59-3

>  <ALogP> (218)
-0.909

>  <HBA_Count> (218)
3

>  <HBD_Count> (218)
1

>  <Num_RotatableBonds> (218)
4

$$$$
Genistein.cdx
csChFnd80/05111810222D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C15H10O5

>  <MolWeight> (219)
270.2369

>  <Item Name> (219)
Genistein

>  <Catalog Number> (219)
S1342

>  <Synonyms> (219)
N/A

>  <Target> (219)
Topoisomerase
EGFR

>  <Form> (219)
Free Base

>  <URL> (219)
http://www.selleckchem.com/products/Genistein.html

>  <CAS Number> (219)
446-72-0

>  <ALogP> (219)
2.14

>  <HBA_Count> (219)
2

>  <HBD_Count> (219)
3

>  <Num_RotatableBonds> (219)
1

$$$$
Ginkgolide B.cdx
csChFnd80/05111810222D

 32 37  0  0  0  0  0  0  0  0999 V2000
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    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14  1  1  0  0  0  0
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M  END
>  <Mol_ID> (220)
220

>  <Formula> (220)
C20H24O10

>  <MolWeight> (220)
424.39856

>  <Item Name> (220)
Ginkgolide B

>  <Catalog Number> (220)
S1343

>  <Synonyms> (220)
BN 52021

>  <Target> (220)
PAFR

>  <Form> (220)
Free Base

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

>  <CAS Number> (220)
15291-77-7

>  <ALogP> (220)
-0.854

>  <HBA_Count> (220)
7

>  <HBD_Count> (220)
2

>  <Num_RotatableBonds> (220)
1

$$$$
Glimepiride.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (221)
221

>  <Formula> (221)
C24H34N4O5S

>  <MolWeight> (221)
490.61556

>  <Item Name> (221)
Glimepiride

>  <Catalog Number> (221)
S1344

>  <Synonyms> (221)
Amaryl, Glista OD

>  <Target> (221)
DPP-4

>  <Form> (221)
Free Base

>  <URL> (221)
http://www.selleckchem.com/products/Glimepiride.html

>  <CAS Number> (221)
93479-97-1

>  <ALogP> (221)
3.781

>  <HBA_Count> (221)
5

>  <HBD_Count> (221)
3

>  <Num_RotatableBonds> (221)
7

$$$$
TG100-115.cdx
csChFnd80/05111810222D

 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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 13 15  2  0  0  0  0
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 24 14  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (222)
222

>  <Formula> (222)
C18H14N6O2

>  <MolWeight> (222)
346.34276

>  <Item Name> (222)
TG100-115

>  <Catalog Number> (222)
S1352

>  <Synonyms> (222)
N/A

>  <Target> (222)
PI3K

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/TG100-115.html

>  <CAS Number> (222)
677297-51-7

>  <ALogP> (222)
2.687

>  <HBA_Count> (222)
4

>  <HBD_Count> (222)
4

>  <Num_RotatableBonds> (222)
2

$$$$
Ketoconazole.cdx
csChFnd80/05111810222D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
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 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
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 23 24  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
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 29 30  2  0  0  0  0
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 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (223)
223

>  <Formula> (223)
C26H28Cl2N4O4

>  <MolWeight> (223)
531.43092

>  <Item Name> (223)
Ketoconazole

>  <Catalog Number> (223)
S1353

>  <Synonyms> (223)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (223)
P450

>  <Form> (223)
Free Base

>  <URL> (223)
http://www.selleckchem.com/products/Ketoconazole.html

>  <CAS Number> (223)
65277-42-1

>  <ALogP> (223)
3.61

>  <HBA_Count> (223)
5

>  <HBD_Count> (223)
0

>  <Num_RotatableBonds> (223)
7

$$$$
Lansoprazole.cdx
csChFnd80/05111810222D

 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
    0.0000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1529    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0  0  0  0
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  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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 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (224)
224

>  <Formula> (224)
C16H14F3N3O2S

>  <MolWeight> (224)
369.3614696

>  <Item Name> (224)
Lansoprazole

>  <Catalog Number> (224)
S1354

>  <Synonyms> (224)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (224)
Proton Pump

>  <Form> (224)
Free Base

>  <URL> (224)
http://www.selleckchem.com/products/Lansoprazole.html

>  <CAS Number> (224)
103577-45-3

>  <ALogP> (224)
3.442

>  <HBA_Count> (224)
4

>  <HBD_Count> (224)
1

>  <Num_RotatableBonds> (224)
6

$$$$
Levetiracetam.cdx
csChFnd80/05111810222D

 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
    3.5536    2.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.4850    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
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  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
  1 12  2  0  0  0  0
M  END
>  <Mol_ID> (225)
225

>  <Formula> (225)
C8H14N2O2

>  <MolWeight> (225)
170.20896

>  <Item Name> (225)
Levetiracetam

>  <Catalog Number> (225)
S1356

>  <Synonyms> (225)
Keppra, Keppra XR

>  <Target> (225)
Calcium Channel

>  <Form> (225)
Free Base

>  <URL> (225)
http://www.selleckchem.com/products/Levetiracetam.html

>  <CAS Number> (225)
102767-28-2

>  <ALogP> (225)
-0.304

>  <HBA_Count> (225)
2

>  <HBD_Count> (225)
1

>  <Num_RotatableBonds> (225)
3

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/05111810222D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   11.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972   10.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    8.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8956    8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    9.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808   10.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9825    8.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2245    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  1  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
 11 12  1  0  0  0  0
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 13  7  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  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
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (226)
226

>  <Formula> (226)
C22H23ClN2O2

>  <MolWeight> (226)
382.88322

>  <Item Name> (226)
Loratadine

>  <Catalog Number> (226)
S1358

>  <Synonyms> (226)
Alavert, Claritin

>  <Target> (226)
Histamine Receptor

>  <Form> (226)
Free Base

>  <URL> (226)
http://www.selleckchem.com/products/Loratadine.html

>  <CAS Number> (226)
79794-75-5

>  <ALogP> (226)
5

>  <HBA_Count> (226)
3

>  <HBD_Count> (226)
0

>  <Num_RotatableBonds> (226)
2

$$$$
mgcd265.cdx
csChFnd80/05111810222D

 36 40  0  0  0  0  0  0  0  0999 V2000
   18.9275    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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c-Met, VEGFR, Tie-2

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Free Base

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http://www.selleckchem.com/products/MGCD-265.html

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875337-44-3

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ON-01910

>  <Target> (228)
PLK

>  <Form> (228)
Sodium Salt

>  <URL> (228)
http://www.selleckchem.com/products/ON-01910.html

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1225497-78-8

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0.632

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6

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1

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11

$$$$
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230

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>  <MolWeight> (230)
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Epothilone B (EPO906, Patupilone)

>  <Catalog Number> (230)
S1364

>  <Synonyms> (230)
N/A

>  <Target> (230)
Microtubule Associated

>  <Form> (230)
Free Base

>  <URL> (230)
http://www.selleckchem.com/products/Epothilone-B.html

>  <CAS Number> (230)
152044-54-7

>  <ALogP> (230)
3.779

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5

>  <HBD_Count> (230)
2

>  <Num_RotatableBonds> (230)
2

$$$$
BMS707035.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (231)
231

>  <Formula> (231)
C17H19FN4O5S

>  <MolWeight> (231)
410.4199632

>  <Item Name> (231)
BMS-707035

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S1366

>  <Synonyms> (231)
N/A

>  <Target> (231)
Integrase

>  <Form> (231)
Free Base

>  <URL> (231)
http://www.selleckchem.com/products/BMS-707035.html

>  <CAS Number> (231)
729607-74-3

>  <ALogP> (231)
0.385

>  <HBA_Count> (231)
5

>  <HBD_Count> (231)
2

>  <Num_RotatableBonds> (231)
4

$$$$
Amonafide.cdx
csChFnd80/05111810222D

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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (232)
232

>  <Formula> (232)
C16H17N3O2

>  <MolWeight> (232)
283.32508

>  <Item Name> (232)
Amonafide

>  <Catalog Number> (232)
S1367

>  <Synonyms> (232)
AS1413, Xanafide, Quinamed

>  <Target> (232)
Topoisomerase

>  <Form> (232)
Free Base

>  <URL> (232)
http://www.selleckchem.com/products/Amonafide.html

>  <CAS Number> (232)
69408-81-7

>  <ALogP> (232)
1.162

>  <HBA_Count> (232)
2

>  <HBD_Count> (232)
1

>  <Num_RotatableBonds> (232)
3

$$$$
Acitretin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (233)
233

>  <Formula> (233)
C21H26O3

>  <MolWeight> (233)
326.42934

>  <Item Name> (233)
Acitretin

>  <Catalog Number> (233)
S1368

>  <Synonyms> (233)
Soriatane

>  <Target> (233)
Retinoid Receptor

>  <Form> (233)
Free Base

>  <URL> (233)
http://www.selleckchem.com/products/Acitretin.html

>  <CAS Number> (233)
55079-83-9

>  <ALogP> (233)
5.665

>  <HBA_Count> (233)
2

>  <HBD_Count> (233)
0

>  <Num_RotatableBonds> (233)
6

$$$$
Gestodene.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (234)
234

>  <Formula> (234)
C21H26O2

>  <MolWeight> (234)
310.42994

>  <Item Name> (234)
Gestodene

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S1376

>  <Synonyms> (234)
N/A

>  <Target> (234)
Estrogen/progestogen Receptor

>  <Form> (234)
Free Base

>  <URL> (234)
http://www.selleckchem.com/products/Gestodene.html

>  <CAS Number> (234)
60282-87-3

>  <ALogP> (234)
4.462

>  <HBA_Count> (234)
1

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0

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1

$$$$
Drospirenone.cdx
csChFnd80/05111810222D

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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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 11  8  1  0  0  0  0
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 18 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  2 24  2  0  0  0  0
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 13 33  1  1  0  0  0
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M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
C24H30O3

>  <MolWeight> (235)
366.4932

>  <Item Name> (235)
Drospirenone

>  <Catalog Number> (235)
S1377

>  <Synonyms> (235)
Angeliq

>  <Target> (235)
Estrogen/progestogen Receptor

>  <Form> (235)
Free Base

>  <URL> (235)
http://www.selleckchem.com/products/Drospirenone.html

>  <CAS Number> (235)
67392-87-4

>  <ALogP> (235)
3.383

>  <HBA_Count> (235)
3

>  <HBD_Count> (235)
0

>  <Num_RotatableBonds> (235)
0

$$$$
Isotretinoin.cdx
csChFnd80/05111810222D

 22 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
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    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
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    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    4.6052    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  2  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
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 11 15  2  0  0  0  0
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M  END
>  <Mol_ID> (236)
236

>  <Formula> (236)
C20H28O2

>  <MolWeight> (236)
300.43512

>  <Item Name> (236)
Isotretinoin

>  <Catalog Number> (236)
S1379

>  <Synonyms> (236)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (236)
Hydroxylase

>  <Form> (236)
Free Base

>  <URL> (236)
http://www.selleckchem.com/products/Isotretinoin.html

>  <CAS Number> (236)
4759-48-2

>  <ALogP> (236)
5.551

>  <HBA_Count> (236)
1

>  <HBD_Count> (236)
0

>  <Num_RotatableBonds> (236)
5

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/05111810222D

 46 49  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
    1.2124    6.2903    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
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    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8867    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C37H48N4O5

>  <MolWeight> (237)
628.80082

>  <Item Name> (237)
Lopinavir (ABT-378)

>  <Catalog Number> (237)
S1380

>  <Synonyms> (237)
ABT-378

>  <Target> (237)
HIV Protease

>  <Form> (237)
Free Base

>  <URL> (237)
http://www.selleckchem.com/products/Lopinavir.html

>  <CAS Number> (237)
192725-17-0

>  <ALogP> (237)
4.926

>  <HBA_Count> (237)
4

>  <HBD_Count> (237)
4

>  <Num_RotatableBonds> (237)
15

$$$$
Meropenem.cdx
csChFnd80/05111810222D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.6554    6.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554    4.8157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0603    4.8157    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.0603    6.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0502    3.8257    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6879    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4025    4.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C17H25N3O5S

>  <MolWeight> (238)
383.4625

>  <Item Name> (238)
Meropenem

>  <Catalog Number> (238)
S1381

>  <Synonyms> (238)
Merrem, Meronem

>  <Target> (238)
Antifection

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/Meropenem.html

>  <CAS Number> (238)
96036-03-2

>  <ALogP> (238)
-4.129

>  <HBA_Count> (238)
3

>  <HBD_Count> (238)
2

>  <Num_RotatableBonds> (238)
5

$$$$
Mianserin hydrochloride.cdx
csChFnd80/05111810222D

 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
    4.1347    1.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6134    6.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7178    2.8043    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
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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M  END
>  <Mol_ID> (239)
239

>  <Formula> (239)
C18H21ClN2

>  <MolWeight> (239)
300.82574

>  <Item Name> (239)
Mianserin hydrochloride

>  <Catalog Number> (239)
S1382

>  <Synonyms> (239)
Bolvidon, Norval, Tolvon

>  <Target> (239)
Histamine Receptor(HT receptor)

>  <Form> (239)
Hydrochloride

>  <URL> (239)
http://www.selleckchem.com/products/Mianserin-hydrochloride.html

>  <CAS Number> (239)
21535-47-7

>  <ALogP> (239)
4.088

>  <HBA_Count> (239)
0

>  <HBD_Count> (239)
0

>  <Num_RotatableBonds> (239)
0

$$$$
Mosapride citrate.cdx
csChFnd80/05111810222D

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    4.8413    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    8.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413   10.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7488    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (240)
240

>  <Formula> (240)
C27H33ClFN3O10

>  <MolWeight> (240)
614.0164232

>  <Item Name> (240)
Mosapride citrate

>  <Catalog Number> (240)
S1385

>  <Synonyms> (240)
TAK-370, AS-4370, Gasmot

>  <Target> (240)
5-HT Receptor

>  <Form> (240)
Citrate

>  <URL> (240)
http://www.selleckchem.com/products/Mosapride-citrate.html

>  <CAS Number> (240)
112885-42-4

>  <ALogP> (240)
-1.422

>  <HBA_Count> (240)
6

>  <HBD_Count> (240)
2

>  <Num_RotatableBonds> (240)
12

$$$$
Nafamostat mesylate.cdx
csChFnd80/05111810222D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C21H25N5O8S2

>  <MolWeight> (241)
539.5819

>  <Item Name> (241)
Nafamostat mesylate

>  <Catalog Number> (241)
S1386

>  <Synonyms> (241)
Futhan, FUT-175

>  <Target> (241)
Proteasome

>  <Form> (241)
Dimesylate

>  <URL> (241)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (241)
82956-11-4

>  <ALogP> (241)
1.364

>  <HBA_Count> (241)
2

>  <HBD_Count> (241)
3

>  <Num_RotatableBonds> (241)
6

$$$$
Naftopidil.cdx
csChFnd80/05111810222D

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 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C24H30Cl2N2O3

>  <MolWeight> (242)
465.4126

>  <Item Name> (242)
Naftopidil Dihydrochloride

>  <Catalog Number> (242)
S1387

>  <Synonyms> (242)
Flivas, KT-611, Avishot

>  <Target> (242)
Adrenergic Receptor

>  <Form> (242)
Dihydrochloride

>  <URL> (242)
http://www.selleckchem.com/products/Naftopidil-Dihydrochloride.html

>  <CAS Number> (242)
57149-08-3

>  <ALogP> (242)
4.726

>  <HBA_Count> (242)
2

>  <HBD_Count> (242)
1

>  <Num_RotatableBonds> (242)
7

$$$$
Omeprazole.cdx
csChFnd80/05111810222D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (243)
243

>  <Formula> (243)
C17H19N3O3S

>  <MolWeight> (243)
345.41606

>  <Item Name> (243)
Omeprazole (Prilosec)

>  <Catalog Number> (243)
S1389

>  <Synonyms> (243)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (243)
Proton Pump, ATPase

>  <Form> (243)
Free Base

>  <URL> (243)
http://www.selleckchem.com/products/Omeprazole.html

>  <CAS Number> (243)
73590-58-6

>  <ALogP> (243)
2.904

>  <HBA_Count> (243)
5

>  <HBD_Count> (243)
1

>  <Num_RotatableBonds> (243)
5

$$$$
Pelitinib.cdx
csChFnd80/05111810222D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.4576    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8329    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0949    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0951    0.0000 C   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
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    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
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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
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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
  8 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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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> (244)
244

>  <Formula> (244)
C24H23ClFN5O2

>  <MolWeight> (244)
467.9231232

>  <Item Name> (244)
Pelitinib (EKB-569)

>  <Catalog Number> (244)
S1392

>  <Synonyms> (244)
WAY-EKB 569

>  <Target> (244)
EGFR

>  <Form> (244)
Free Base

>  <URL> (244)
http://www.selleckchem.com/products/Pelitinib.html

>  <CAS Number> (244)
257933-82-7

>  <ALogP> (244)
4.455

>  <HBA_Count> (244)
3

>  <HBD_Count> (244)
2

>  <Num_RotatableBonds> (244)
8

$$$$
Pizotifen malate.cdx
csChFnd80/05111810222D

 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
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    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
    7.4801    6.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0852    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  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
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 11  7  1  0  0  0  0
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 14  3  1  0  0  0  0
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 20 15  1  0  0  0  0
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 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> (245)
245

>  <Formula> (245)
C23H27NO5S

>  <MolWeight> (245)
429.52918

>  <Item Name> (245)
Pizotifen malate

>  <Catalog Number> (245)
S1394

>  <Synonyms> (245)
Sandomigran, pizotyline

>  <Target> (245)
5-HT Receptor

>  <Form> (245)
Malate

>  <URL> (245)
http://www.selleckchem.com/products/Pizotifen-malate.html

>  <CAS Number> (245)
5189-11-7

>  <ALogP> (245)
0.292

>  <HBA_Count> (245)
2

>  <HBD_Count> (245)
1

>  <Num_RotatableBonds> (245)
3

$$$$
resveratrol.cdx
csChFnd80/05111810222D

 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
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    0.0000    3.8837    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
  4  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 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> (246)
246

>  <Formula> (246)
C14H12O3

>  <MolWeight> (246)
228.24328

>  <Item Name> (246)
Resveratrol

>  <Catalog Number> (246)
S1396

>  <Synonyms> (246)
N/A

>  <Target> (246)
Sirtuin

>  <Form> (246)
Free Base

>  <URL> (246)
http://www.selleckchem.com/products/Resveratrol.html

>  <CAS Number> (246)
501-36-0

>  <ALogP> (246)
3.09

>  <HBA_Count> (246)
0

>  <HBD_Count> (246)
3

>  <Num_RotatableBonds> (246)
2

$$$$
Rocuronium bromide.cdx
csChFnd80/05111810222D

 43 47  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (247)
247

>  <Formula> (247)
C32H53BrN2O4

>  <MolWeight> (247)
609.67822

>  <Item Name> (247)
Rocuronium bromide

>  <Catalog Number> (247)
S1397

>  <Synonyms> (247)
Zemuron, Esmeron

>  <Target> (247)
AChR

>  <Form> (247)
Bromide

>  <URL> (247)
http://www.selleckchem.com/products/Rocuronium-bromide.html

>  <CAS Number> (247)
119302-91-9

>  <ALogP> (247)
0.282

>  <HBA_Count> (247)
3

>  <HBD_Count> (247)
1

>  <Num_RotatableBonds> (247)
6

$$$$
Stavudine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (248)
248

>  <Formula> (248)
C10H12N2O4

>  <MolWeight> (248)
224.21328

>  <Item Name> (248)
Stavudine (d4T)

>  <Catalog Number> (248)
S1398

>  <Synonyms> (248)
Zerit

>  <Target> (248)
Reverse Transcriptase

>  <Form> (248)
Free Base

>  <URL> (248)
http://www.selleckchem.com/products/Stavudine.html

>  <CAS Number> (248)
3056-17-5

>  <ALogP> (248)
-0.515

>  <HBA_Count> (248)
3

>  <HBD_Count> (248)
2

>  <Num_RotatableBonds> (248)
2

$$$$

csChFnd80/05111810222D

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M  END
>  <Mol_ID> (249)
249

>  <Formula> (249)
C23H34N5O14P

>  <MolWeight> (249)
635.514921

>  <Item Name> (249)
Tenofovir Disoproxil Fumarate

>  <Catalog Number> (249)
S1400

>  <Synonyms> (249)
Viread

>  <Target> (249)
Reverse Transcriptase

>  <Form> (249)
Fumarate

>  <URL> (249)
http://www.selleckchem.com/products/Tenofovir-Disoproxil-Fumarate.html

>  <CAS Number> (249)
202138-50-9

>  <ALogP> (249)
1.729

>  <HBA_Count> (249)
14

>  <HBD_Count> (249)
1

>  <Num_RotatableBonds> (249)
19

$$$$
Tenofovir(PMPA).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (250)
250

>  <Formula> (250)
C9H14N5O4P

>  <MolWeight> (250)
287.212321

>  <Item Name> (250)
Tenofovir (Viread)

>  <Catalog Number> (250)
S1401

>  <Synonyms> (250)
Viread

>  <Target> (250)
Reverse Transcriptase

>  <Form> (250)
Free Base

>  <URL> (250)
http://www.selleckchem.com/products/Tenofovir.html

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147127-20-6

>  <ALogP> (250)
-0.772

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4

>  <HBD_Count> (250)
1

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5

$$$$
S1130.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C20H19BrN4O3

>  <MolWeight> (251)
443.29386

>  <Item Name> (251)
YM155 (Sepantronium Bromide)

>  <Catalog Number> (251)
S1130

>  <Synonyms> (251)
N/A

>  <Target> (251)
Survivin

>  <Form> (251)
Bromide

>  <URL> (251)
http://www.selleckchem.com/products/YM155.html

>  <CAS Number> (251)
781661-94-7

>  <ALogP> (251)
-0.733

>  <HBA_Count> (251)
5

>  <HBD_Count> (251)
0

>  <Num_RotatableBonds> (251)
5

$$$$
Tigecycline.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C29H39N5O8

>  <MolWeight> (252)
585.64866

>  <Item Name> (252)
Tigecycline

>  <Catalog Number> (252)
S1403

>  <Synonyms> (252)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (252)
Antifection

>  <Form> (252)
Free Base

>  <URL> (252)
http://www.selleckchem.com/products/Tigecycline.html

>  <CAS Number> (252)
220620-09-7

>  <ALogP> (252)
-0.381

>  <HBA_Count> (252)
4

>  <HBD_Count> (252)
6

>  <Num_RotatableBonds> (252)
7

$$$$
Trilostane.cdx
csChFnd80/05111810222D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C20H27NO3

>  <MolWeight> (253)
329.43328

>  <Item Name> (253)
Trilostane

>  <Catalog Number> (253)
S1404

>  <Synonyms> (253)
Vetoryl

>  <Target> (253)
Dehydrogenase

>  <Form> (253)
Free Base

>  <URL> (253)
http://www.selleckchem.com/products/Trilostane.html

>  <CAS Number> (253)
13647-35-3

>  <ALogP> (253)
2.434

>  <HBA_Count> (253)
1

>  <HBD_Count> (253)
2

>  <Num_RotatableBonds> (253)
0

$$$$
Vecuronium Bromide.cdx
csChFnd80/05111810222D

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 25 26  1  0  0  0  0
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M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C34H57BrN2O4

>  <MolWeight> (254)
637.73138

>  <Item Name> (254)
Vecuronium Bromide

>  <Catalog Number> (254)
S1405

>  <Synonyms> (254)
Norcuron, Org NC 45

>  <Target> (254)
AChR

>  <Form> (254)
Bromide

>  <URL> (254)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

>  <CAS Number> (254)
50700-72-6

>  <ALogP> (254)
1.73

>  <HBA_Count> (254)
4

>  <HBD_Count> (254)
0

>  <Num_RotatableBonds> (254)
6

$$$$
bimatoprost.cdx
csChFnd80/05111810222D

 30 31  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
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  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
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 17 13  1  0  0  0  0
 17 18  1  1  0  0  0
 15 19  1  6  0  0  0
 14 20  1  6  0  0  0
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 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
M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C25H37NO4

>  <MolWeight> (255)
415.56558

>  <Item Name> (255)
Bimatoprost

>  <Catalog Number> (255)
S1407

>  <Synonyms> (255)
Lumigan

>  <Target> (255)
Immunology & Inflammation related

>  <Form> (255)
Free Base

>  <URL> (255)
http://www.selleckchem.com/products/Bimatoprost.html

>  <CAS Number> (255)
155206-00-1

>  <ALogP> (255)
3.03

>  <HBA_Count> (255)
1

>  <HBD_Count> (255)
4

>  <Num_RotatableBonds> (255)
12

$$$$
Linezolid.cdx
csChFnd80/05111810222D

 24 26  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
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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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  5  7  1  0  0  0  0
  2  8  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  8  1  0  0  0  0
  3 14  1  0  0  0  0
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 18  7  1  0  0  0  0
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 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C16H20FN3O4

>  <MolWeight> (256)
337.3461032

>  <Item Name> (256)
Linezolid (Zyvox)

>  <Catalog Number> (256)
S1408

>  <Synonyms> (256)
Zyvoxid, Zyvoxam

>  <Target> (256)
Antifection

>  <Form> (256)
Free Base

>  <URL> (256)
http://www.selleckchem.com/products/Linezolid(Zyvox).html

>  <CAS Number> (256)
165800-03-3

>  <ALogP> (256)
0.894

>  <HBA_Count> (256)
4

>  <HBD_Count> (256)
1

>  <Num_RotatableBonds> (256)
4

$$$$
Alfuzosin HCl.cdx
csChFnd80/05111810222D

 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
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  4  7  1  0  0  0  0
  7  8  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
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 10 15  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C19H28ClN5O4

>  <MolWeight> (257)
425.90972

>  <Item Name> (257)
Alfuzosin hydrochloride (Uroxatral)

>  <Catalog Number> (257)
S1409

>  <Synonyms> (257)
Uroxatral

>  <Target> (257)
Adrenergic Receptor

>  <Form> (257)
Hydrochloride

>  <URL> (257)
http://www.selleckchem.com/products/Alfuzosin-hydrochloride.html

>  <CAS Number> (257)
81403-68-1

>  <ALogP> (257)
1.8

>  <HBA_Count> (257)
6

>  <HBD_Count> (257)
2

>  <Num_RotatableBonds> (257)
8

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/05111810222D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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 18 19  2  0  0  0  0
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M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C16H18ClNO6S2

>  <MolWeight> (258)
419.90022

>  <Item Name> (258)
Clopidogrel (Plavix)

>  <Catalog Number> (258)
S1415

>  <Synonyms> (258)
Iscover

>  <Target> (258)
P2 Receptor

>  <Form> (258)
Sulfate

>  <URL> (258)
http://www.selleckchem.com/products/Clopidogrel-bisulfate.html

>  <CAS Number> (258)
120202-66-6

>  <ALogP> (258)
3.128

>  <HBA_Count> (258)
2

>  <HBD_Count> (258)
0

>  <Num_RotatableBonds> (258)
4

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/05111810222D

 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> (259)
259

>  <Formula> (259)
C5H10ClNO3

>  <MolWeight> (259)
167.5908

>  <Item Name> (259)
5-Aminolevulinic acid hydrochloride

>  <Catalog Number> (259)
S2553

>  <Synonyms> (259)
Levulan, ALA

>  <Target> (259)
Others

>  <Form> (259)
Hydrochloride

>  <URL> (259)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

>  <CAS Number> (259)
5451-09-2

>  <ALogP> (259)
-3.318

>  <HBA_Count> (259)
2

>  <HBD_Count> (259)
1

>  <Num_RotatableBonds> (259)
4

$$$$
Droxinostat.cdx
csChFnd80/05111810222D

 16 16  0  0  0  0  0  0  0  0999 V2000
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    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    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    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 C   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
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   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
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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
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 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C11H14ClNO3

>  <MolWeight> (260)
243.68676

>  <Item Name> (260)
Droxinostat

>  <Catalog Number> (260)
S1422

>  <Synonyms> (260)
N/A

>  <Target> (260)
HDAC

>  <Form> (260)
Free Base

>  <URL> (260)
http://www.selleckchem.com/products/Droxinostat.html

>  <CAS Number> (260)
99873-43-5

>  <ALogP> (260)
2.4

>  <HBA_Count> (260)
2

>  <HBD_Count> (260)
1

>  <Num_RotatableBonds> (260)
5

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/05111810222D

 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
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   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
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  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
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 10 11  2  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
 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> (261)
261

>  <Formula> (261)
C24H35Cl2N3O4

>  <MolWeight> (261)
500.4584

>  <Item Name> (261)
Ranolazine dihydrochloride

>  <Catalog Number> (261)
S1425

>  <Synonyms> (261)
RS 43285-193, RS-43285, Ranexa, renolazine

>  <Target> (261)
Calcium Channel

>  <Form> (261)
Dihydrochloride

>  <URL> (261)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

>  <CAS Number> (261)
95635-56-6

>  <ALogP> (261)
3.755

>  <HBA_Count> (261)
3

>  <HBD_Count> (261)
2

>  <Num_RotatableBonds> (261)
9

$$$$
Repaglinide.cdx
csChFnd80/05111810222D

 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
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    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 30  1  6  0  0  0
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 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (262)
262

>  <Formula> (262)
C27H36N2O4

>  <MolWeight> (262)
452.58574

>  <Item Name> (262)
Repaglinide

>  <Catalog Number> (262)
S1426

>  <Synonyms> (262)
Prandin, GlucoNorm, NovoNorm

>  <Target> (262)
Potassium Channel

>  <Form> (262)
Free Base

>  <URL> (262)
http://www.selleckchem.com/products/Repaglinide.html

>  <CAS Number> (262)
135062-02-1

>  <ALogP> (262)
5.307

>  <HBA_Count> (262)
3

>  <HBD_Count> (262)
1

>  <Num_RotatableBonds> (262)
10

$$$$
Rolipram.cdx
csChFnd80/05111810222D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  7  1  0  0  0  0
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 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (263)
263

>  <Formula> (263)
C16H21NO3

>  <MolWeight> (263)
275.34284

>  <Item Name> (263)
Rolipram

>  <Catalog Number> (263)
S1430

>  <Synonyms> (263)
N/A

>  <Target> (263)
PDE

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/Rolipram.html

>  <CAS Number> (263)
61413-54-5

>  <ALogP> (263)
2.349

>  <HBA_Count> (263)
3

>  <HBD_Count> (263)
1

>  <Num_RotatableBonds> (263)
4

$$$$
A 922500.cdx
csChFnd80/05111810222D

 32 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
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 29 25  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C26H24N2O4

>  <MolWeight> (264)
428.47976

>  <Item Name> (264)
A 922500

>  <Catalog Number> (264)
S2674

>  <Synonyms> (264)
N/A

>  <Target> (264)
Diacylglycerol Acyltransferase 1

>  <Form> (264)
Free Base

>  <URL> (264)
http://www.selleckchem.com/products/a-922500.html

>  <CAS Number> (264)
959122-11-3

>  <ALogP> (264)
4.636

>  <HBA_Count> (264)
3

>  <HBD_Count> (264)
2

>  <Num_RotatableBonds> (264)
6

$$$$

csChFnd80/05111810222D

 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   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7645   -5.7768    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
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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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  1 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
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
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 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
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (265)
265

>  <Formula> (265)
C18H27N3O6S

>  <MolWeight> (265)
413.48848

>  <Item Name> (265)
Sumatriptan succinate

>  <Catalog Number> (265)
S1432

>  <Synonyms> (265)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (265)
5-HT Receptor

>  <Form> (265)
Succinate

>  <URL> (265)
http://www.selleckchem.com/products/Sumatriptan-succinate.html

>  <CAS Number> (265)
103628-48-4

>  <ALogP> (265)
-1.958

>  <HBA_Count> (265)
4

>  <HBD_Count> (265)
2

>  <Num_RotatableBonds> (265)
9

$$$$
Tianeptine sodium salt.cdx
csChFnd80/05111810222D

 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
   10.2998   11.2799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.6245   12.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2998   12.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6245    7.0855    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  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  5  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  2  0  0  0  0
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  1 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  2  1  0  0  0  0
  3 19  1  0  0  0  0
 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
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C21H24ClN2NaO4S

>  <MolWeight> (266)
458.93403

>  <Item Name> (266)
Tianeptine sodium

>  <Catalog Number> (266)
S1436

>  <Synonyms> (266)
Stablon, Coaxil, Tatinol

>  <Target> (266)
5-HT Receptor

>  <Form> (266)
Sodium Salt

>  <URL> (266)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

>  <CAS Number> (266)
30123-17-2

>  <ALogP> (266)
2.453

>  <HBA_Count> (266)
2

>  <HBD_Count> (266)
1

>  <Num_RotatableBonds> (266)
8

$$$$
Topiramate.cdx
csChFnd80/05111810222D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7240    3.0357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4240    1.8233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    1.8233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5240    3.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8240    4.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1956    4.2900    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  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  3  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (267)
267

>  <Formula> (267)
C12H21NO8S

>  <MolWeight> (267)
339.36204

>  <Item Name> (267)
Topiramate

>  <Catalog Number> (267)
S1438

>  <Synonyms> (267)
Topamax

>  <Target> (267)
Carbonic Anhydrase

>  <Form> (267)
Free Base

>  <URL> (267)
http://www.selleckchem.com/products/Topiramate.html

>  <CAS Number> (267)
97240-79-4

>  <ALogP> (267)
-1.932

>  <HBA_Count> (267)
6

>  <HBD_Count> (267)
1

>  <Num_RotatableBonds> (267)
3

$$$$
Tranilast.cdx
csChFnd80/05111810222D

 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
    4.2073    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.1073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
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  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
 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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  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> (268)
268

>  <Formula> (268)
C18H17NO5

>  <MolWeight> (268)
327.33128

>  <Item Name> (268)
Tranilast (SB 252218)

>  <Catalog Number> (268)
S1439

>  <Synonyms> (268)
Rizaben, MK 341, Tranpro

>  <Target> (268)
Immunology & Inflammation related

>  <Form> (268)
Free Base

>  <URL> (268)
http://www.selleckchem.com/products/Tranilast.html

>  <CAS Number> (268)
53902-12-8
53902-12-8

>  <ALogP> (268)
2.679

>  <HBA_Count> (268)
4

>  <HBD_Count> (268)
1

>  <Num_RotatableBonds> (268)
6

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/05111810222D

 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
    4.4322    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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    4.4322    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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 17 18  2  0  0  0  0
 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> (269)
269

>  <Formula> (269)
C17H28ClNO2

>  <MolWeight> (269)
313.86272

>  <Item Name> (269)
Venlafaxine HCl

>  <Catalog Number> (269)
S1441

>  <Synonyms> (269)
Effexor, Efexor

>  <Target> (269)
5-HT Receptor

>  <Form> (269)
Hydrochloride

>  <URL> (269)
http://www.selleckchem.com/products/Venlafaxine-hydrochloride.html

>  <CAS Number> (269)
99300-78-4

>  <ALogP> (269)
3.404

>  <HBA_Count> (269)
1

>  <HBD_Count> (269)
0

>  <Num_RotatableBonds> (269)
5

$$$$
Voriconazole.cdx
csChFnd80/05111810222D

 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
    2.7976    4.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    4.1903    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.9903    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1599    6.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    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
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  0  0  0  0
 11 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 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (270)
270

>  <Formula> (270)
C16H14F3N5O

>  <MolWeight> (270)
349.3104696

>  <Item Name> (270)
Voriconazole

>  <Catalog Number> (270)
S1442

>  <Synonyms> (270)
Vfend

>  <Target> (270)
P450

>  <Form> (270)
Free Base

>  <URL> (270)
http://www.selleckchem.com/products/Voriconazole.html

>  <CAS Number> (270)
137234-62-9

>  <ALogP> (270)
2.071

>  <HBA_Count> (270)
4

>  <HBD_Count> (270)
0

>  <Num_RotatableBonds> (270)
5

$$$$
Zileuton.cdx
csChFnd80/05111810222D

 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
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    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
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C11H12N2O2S

>  <MolWeight> (271)
236.29018

>  <Item Name> (271)
Zileuton

>  <Catalog Number> (271)
S1443

>  <Synonyms> (271)
ZYFLO

>  <Target> (271)
Lipoxygenase

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/Zileuton.html

>  <CAS Number> (271)
111406-87-2

>  <ALogP> (271)
2.184

>  <HBA_Count> (271)
1

>  <HBD_Count> (271)
1

>  <Num_RotatableBonds> (271)
2

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/05111810222D

 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
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8540    5.6572    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  2  0  0  0  0
  4  5  1  0  0  0  0
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  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  6  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
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 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
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 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
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 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C21H22Cl2N4OS

>  <MolWeight> (272)
449.39658

>  <Item Name> (272)
Ziprasidone hydrochloride

>  <Catalog Number> (272)
S1444

>  <Synonyms> (272)
Geodon, Zeldox

>  <Target> (272)
5-HT Receptor,Dopamine Receptor

>  <Form> (272)
Hydrochloride

>  <URL> (272)
http://www.selleckchem.com/products/Ziprasidone-hydrochloride.html

>  <CAS Number> (272)
122883-93-6

>  <ALogP> (272)
4.641

>  <HBA_Count> (272)
2

>  <HBD_Count> (272)
1

>  <Num_RotatableBonds> (272)
4

$$$$
Zonisamide.cdx
csChFnd80/05111810222D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.7698    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8698    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8698    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4004    1.8547    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  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
 11 14  2  0  0  0  0
M  END
>  <Mol_ID> (273)
273

>  <Formula> (273)
C8H8N2O3S

>  <MolWeight> (273)
212.22572

>  <Item Name> (273)
Zonisamide

>  <Catalog Number> (273)
S1445

>  <Synonyms> (273)
Zonegran

>  <Target> (273)
Sodium Channel

>  <Form> (273)
Free Base

>  <URL> (273)
http://www.selleckchem.com/products/Zonisamide.html

>  <CAS Number> (273)
68291-97-4

>  <ALogP> (273)
0.411

>  <HBA_Count> (273)
4

>  <HBD_Count> (273)
1

>  <Num_RotatableBonds> (273)
2

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/05111810222D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    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
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    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
  3  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 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 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C31H31ClFN7O2

>  <MolWeight> (274)
588.0749432

>  <Item Name> (274)
Aurora A Inhibitor I

>  <Catalog Number> (274)
S1451

>  <Synonyms> (274)
N/A

>  <Target> (274)
Aurora Kinase

>  <Form> (274)
Free Base

>  <URL> (274)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

>  <CAS Number> (274)
1158838-45-9

>  <ALogP> (274)
5.621

>  <HBA_Count> (274)
4

>  <HBD_Count> (274)
3

>  <Num_RotatableBonds> (274)
9

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/05111810222D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 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
    6.0580    0.0000    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
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    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
  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  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
  9 14  2  0  0  0  0
 10 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 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C30H33ClN4O2

>  <MolWeight> (275)
517.06162

>  <Item Name> (275)
Ispinesib (SB-715992)

>  <Catalog Number> (275)
S1452

>  <Synonyms> (275)
N/A

>  <Target> (275)
Kinesin

>  <Form> (275)
Free Base

>  <URL> (275)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (275)
336113-53-2

>  <ALogP> (275)
5.259

>  <HBA_Count> (275)
3

>  <HBD_Count> (275)
1

>  <Num_RotatableBonds> (275)
9

$$$$
Tipifarnib.cdx
csChFnd80/05111810222D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  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  9  1  0  0  0  0
 10 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 10  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 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 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C27H22Cl2N4O

>  <MolWeight> (276)
489.39578

>  <Item Name> (276)
Tipifarnib (Zarnestra)

>  <Catalog Number> (276)
S1453

>  <Synonyms> (276)
R115777

>  <Target> (276)
Farnesyltransferase, Ras

>  <Form> (276)
Free Base

>  <URL> (276)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

>  <CAS Number> (276)
192185-72-1

>  <ALogP> (276)
4.808

>  <HBA_Count> (276)
2

>  <HBD_Count> (276)
1

>  <Num_RotatableBonds> (276)
4

$$$$
PHA-6806320.cdx
csChFnd80/05111810222D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.5914   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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PDE

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    3.6373    5.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3207    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
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  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  2  0  0  0  0
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 14  9  1  0  0  0  0
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 17 11  1  0  0  0  0
M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C14H8N2O

>  <MolWeight> (281)
220.22612

>  <Item Name> (281)
SP600125

>  <Catalog Number> (281)
S1460

>  <Synonyms> (281)
N/A

>  <Target> (281)
JNK

>  <Form> (281)
Free Base

>  <URL> (281)
http://www.selleckchem.com/products/SP600125.html

>  <CAS Number> (281)
129-56-6

>  <ALogP> (281)
2.994

>  <HBA_Count> (281)
2

>  <HBD_Count> (281)
1

>  <Num_RotatableBonds> (281)
0

$$$$
FG-4592.cdx
csChFnd80/05111810222D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    6.2976    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
  8  9  1  0  0  0  0
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 10  2  1  0  0  0  0
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  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 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
 17 19  2  0  0  0  0
  9 20  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (282)
282

>  <Formula> (282)
C19H16N2O5

>  <MolWeight> (282)
352.34074

>  <Item Name> (282)
Roxadustat (FG-4592)

>  <Catalog Number> (282)
S1007

>  <Synonyms> (282)
N/A

>  <Target> (282)
HIF

>  <Form> (282)
Free Base

>  <URL> (282)
http://www.selleckchem.com/products/fg-4592.html

>  <CAS Number> (282)
808118-40-3

>  <ALogP> (282)
2.306

>  <HBA_Count> (282)
4

>  <HBD_Count> (282)
2

>  <Num_RotatableBonds> (282)
5

$$$$
Marbofloxacin.cdx
csChFnd80/05111810222D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.1743    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5992    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  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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 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
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 25 12  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C17H19FN4O4

>  <MolWeight> (283)
362.3555632

>  <Item Name> (283)
Marbofloxacin

>  <Catalog Number> (283)
S1464

>  <Synonyms> (283)
Marbocyl, Zeniquin

>  <Target> (283)
Topoisomerase

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/Marbofloxacin.html

>  <CAS Number> (283)
115550-35-1

>  <ALogP> (283)
-2.038

>  <HBA_Count> (283)
3

>  <HBD_Count> (283)
0

>  <Num_RotatableBonds> (283)
2

$$$$
Doxercalciferol.cdx
csChFnd80/05111810222D

 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> (284)
284

>  <Formula> (284)
C28H44O2

>  <MolWeight> (284)
412.64776

>  <Item Name> (284)
Doxercalciferol (Hectorol)

>  <Catalog Number> (284)
S1467

>  <Synonyms> (284)
Hectorol

>  <Target> (284)
Vitamin

>  <Form> (284)
Free Base

>  <URL> (284)
http://www.selleckchem.com/products/Doxercalciferol(Hectorol).html

>  <CAS Number> (284)
54573-75-0

>  <ALogP> (284)
6.337

>  <HBA_Count> (284)
0

>  <HBD_Count> (284)
2

>  <Num_RotatableBonds> (284)
5

$$$$
Alfacalcidol.cdx
csChFnd80/05111810222D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C27H44O2

>  <MolWeight> (285)
400.63706

>  <Item Name> (285)
Alfacalcidol

>  <Catalog Number> (285)
S1468

>  <Synonyms> (285)
Alpha D3, Etalpha

>  <Target> (285)
Vitamin

>  <Form> (285)
Free Base

>  <URL> (285)
http://www.selleckchem.com/products/Alfacalcidol.html

>  <CAS Number> (285)
41294-56-8

>  <ALogP> (285)
6.53

>  <HBA_Count> (285)
0

>  <HBD_Count> (285)
2

>  <Num_RotatableBonds> (285)
6

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C21H25ClFN3O4

>  <MolWeight> (286)
437.8923032

>  <Item Name> (286)
Moxifloxacin hydrochloride

>  <Catalog Number> (286)
S1465

>  <Synonyms> (286)
Avelox, Avalox

>  <Target> (286)
Topoisomerase

>  <Form> (286)
Hydrochloride

>  <URL> (286)
http://www.selleckchem.com/products/Moxifloxacin.html

>  <CAS Number> (286)
186826-86-8

>  <ALogP> (286)
-0.32

>  <HBA_Count> (286)
3

>  <HBD_Count> (286)
1

>  <Num_RotatableBonds> (286)
4

$$$$
Cyclamic acid.cdx
csChFnd80/05111810222D

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    1.2051    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5482    3.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (287)
287

>  <Formula> (287)
C6H13NO3S

>  <MolWeight> (287)
179.23732

>  <Item Name> (287)
Cyclamic acid

>  <Catalog Number> (287)
S4015

>  <Synonyms> (287)
N/A

>  <Target> (287)
Others

>  <Form> (287)
Free Base

>  <URL> (287)
http://www.selleckchem.com/products/cyclamic-acid.html

>  <CAS Number> (287)
100-88-9

>  <ALogP> (287)
0.829

>  <HBA_Count> (287)
0

>  <HBD_Count> (287)
1

>  <Num_RotatableBonds> (287)
2

$$$$
TSU-68 (SU6668).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (288)
288

>  <Formula> (288)
C18H18N2O3

>  <MolWeight> (288)
310.34712

>  <Item Name> (288)
TSU-68 (SU6668, Orantinib)

>  <Catalog Number> (288)
S1470

>  <Synonyms> (288)
SU6668

>  <Target> (288)
VEGFR, PDGFR , FGFR

>  <Form> (288)
Free Base

>  <URL> (288)
http://www.selleckchem.com/products/TSU-68(SU6668).html

>  <CAS Number> (288)
252916-29-3

>  <ALogP> (288)
2.868

>  <HBA_Count> (288)
2

>  <HBD_Count> (288)
2

>  <Num_RotatableBonds> (288)
4

$$$$
FCE28073.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C18H23FN2O5S

>  <MolWeight> (289)
398.4490232

>  <Item Name> (289)
Safinamide Mesylate (FCE28073)

>  <Catalog Number> (289)
S1472

>  <Synonyms> (289)
FCE-28073(R-isomer), PNU-151774E, NW-1015

>  <Target> (289)
MAO

>  <Form> (289)
Mesylate

>  <URL> (289)
http://www.selleckchem.com/products/Safinamide-mesilate.html

>  <CAS Number> (289)
202825-46-5

>  <ALogP> (289)
2.064

>  <HBA_Count> (289)
2

>  <HBD_Count> (289)
2

>  <Num_RotatableBonds> (289)
7

$$$$
GSK429286A.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (294)
294

>  <Formula> (294)
C32H34Cl3F2N3O2

>  <MolWeight> (294)
636.9870664

>  <Item Name> (294)
LY335979 (Zosuquidar trihydrochloride)

>  <Catalog Number> (294)
S1481

>  <Synonyms> (294)
RS-33295-198

>  <Target> (294)
P-gp

>  <Form> (294)
Trihydrochloride

>  <URL> (294)
http://www.selleckchem.com/products/LY335979.html

>  <CAS Number> (294)
167465-36-3

>  <ALogP> (294)
5.845

>  <HBA_Count> (294)
2

>  <HBD_Count> (294)
1

>  <Num_RotatableBonds> (294)
6

$$$$
BMS-790052.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (295)
295

>  <Formula> (295)
C40H50N8O6

>  <MolWeight> (295)
738.875

>  <Item Name> (295)
Daclatasvir (BMS-790052)

>  <Catalog Number> (295)
S1482

>  <Synonyms> (295)
N/A

>  <Target> (295)
HCV Protease

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/BMS-790052.html

>  <CAS Number> (295)
1009119-64-5

>  <ALogP> (295)
5.048

>  <HBA_Count> (295)
8

>  <HBD_Count> (295)
4

>  <Num_RotatableBonds> (295)
13

$$$$
Iloperidone.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (296)
296

>  <Formula> (296)
C24H27FN2O4

>  <MolWeight> (296)
426.4805832

>  <Item Name> (296)
Iloperidone (Fanapt)

>  <Catalog Number> (296)
S1483

>  <Synonyms> (296)
Fanapta, Zomaril

>  <Target> (296)
5-HT Receptor

>  <Form> (296)
Free Base

>  <URL> (296)
http://www.selleckchem.com/products/Iloperidone(Fanapt).html

>  <CAS Number> (296)
133454-47-4

>  <ALogP> (296)
4.016

>  <HBA_Count> (296)
5

>  <HBD_Count> (296)
0

>  <Num_RotatableBonds> (296)
8

$$$$
MC-1568.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (297)
297

>  <Formula> (297)
C17H15FN2O3

>  <MolWeight> (297)
314.3110032

>  <Item Name> (297)
MC1568

>  <Catalog Number> (297)
S1484

>  <Synonyms> (297)
N/A

>  <Target> (297)
HDAC

>  <Form> (297)
Free Base

>  <URL> (297)
http://www.selleckchem.com/products/MC1568.html

>  <CAS Number> (297)
852475-26-4

>  <ALogP> (297)
2.981

>  <HBA_Count> (297)
2

>  <HBD_Count> (297)
1

>  <Num_RotatableBonds> (297)
5

$$$$
HMN-214.cdx
csChFnd80/05111810222D

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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (298)
298

>  <Formula> (298)
C22H20N2O5S

>  <MolWeight> (298)
424.4696

>  <Item Name> (298)
HMN-214

>  <Catalog Number> (298)
S1485

>  <Synonyms> (298)
N/A

>  <Target> (298)
PLK

>  <Form> (298)
Free Base

>  <URL> (298)
http://www.selleckchem.com/products/HMN-214.html

>  <CAS Number> (298)
173529-46-9

>  <ALogP> (298)
2.282

>  <HBA_Count> (298)
4

>  <HBD_Count> (298)
0

>  <Num_RotatableBonds> (298)
6

$$$$
AEE-788.cdx
csChFnd80/05111810222D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (299)
299

>  <Formula> (299)
C27H32N6

>  <MolWeight> (299)
440.58318

>  <Item Name> (299)
AEE788 (NVP-AEE788)

>  <Catalog Number> (299)
S1486

>  <Synonyms> (299)
N/A

>  <Target> (299)
EGFR, Flt, VEGFR, HER2

>  <Form> (299)
Free Base

>  <URL> (299)
http://www.selleckchem.com/products/AEE788.html

>  <CAS Number> (299)
497839-62-0

>  <ALogP> (299)
5.042

>  <HBA_Count> (299)
2

>  <HBD_Count> (299)
2

>  <Num_RotatableBonds> (299)
7

$$$$
PHA-793887.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (300)
300

>  <Formula> (300)
C19H31N5O2

>  <MolWeight> (300)
361.48174

>  <Item Name> (300)
PHA-793887

>  <Catalog Number> (300)
S1487

>  <Synonyms> (300)
N/A

>  <Target> (300)
CDK

>  <Form> (300)
Free Base

>  <URL> (300)
http://www.selleckchem.com/products/PHA-793887.html

>  <CAS Number> (300)
718630-59-2

>  <ALogP> (300)
1.895

>  <HBA_Count> (300)
3

>  <HBD_Count> (300)
2

>  <Num_RotatableBonds> (300)
4

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/05111810222D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (301)
301

>  <Formula> (301)
C17H26ClN3O2S

>  <MolWeight> (301)
371.92524

>  <Item Name> (301)
Naratriptan HCl

>  <Catalog Number> (301)
S1488

>  <Synonyms> (301)
Amerge, Naramig

>  <Target> (301)
5-HT Receptor

>  <Form> (301)
Hydrochloride

>  <URL> (301)
http://www.selleckchem.com/products/Naratriptan(Amerge).html

>  <CAS Number> (301)
143388-64-1

>  <ALogP> (301)
2.435

>  <HBA_Count> (301)
2

>  <HBD_Count> (301)
2

>  <Num_RotatableBonds> (301)
5

$$$$

csChFnd80/05111810222D

 24 25  0  0  0  0  0  0  0  0999 V2000
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389.87754

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PIK-93

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S1489

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N/A

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PI3K, VEGFR

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Free Base

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http://www.selleckchem.com/products/PIK-93.html

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593960-11-3

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1.076

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$$$$
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Ponatinib (AP24534)

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S1490

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N/A

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Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

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Free Base

>  <URL> (303)
http://www.selleckchem.com/products/AP24534.html

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943319-70-8

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4.884

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$$$$
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304

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LY2228820

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S1494

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N/A

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p38 MAPK

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Mesylate

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http://www.selleckchem.com/products/LY2228820.html

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862507-23-1

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5.117

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3

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2

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5

$$$$
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Mycophenolate mofetil (CellCept)

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S1501

>  <Synonyms> (305)
CellCept, RS 61443, TM-MMF

>  <Target> (305)
Dehydrogenase

>  <Form> (305)
Free Base

>  <URL> (305)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (305)
128794-94-5

>  <ALogP> (305)
3.209

>  <HBA_Count> (305)
6

>  <HBD_Count> (305)
1

>  <Num_RotatableBonds> (305)
10

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (306)
306

>  <Formula> (306)
C10H14N4O4

>  <MolWeight> (306)
254.24256

>  <Item Name> (306)
Dyphylline (Dilor)

>  <Catalog Number> (306)
S1504

>  <Synonyms> (306)
Neothylline, Lufyllin, diprophylline

>  <Target> (306)
PDE

>  <Form> (306)
Free Base

>  <URL> (306)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

>  <CAS Number> (306)
479-18-5

>  <ALogP> (306)
-1.151

>  <HBA_Count> (306)
3

>  <HBD_Count> (306)
2

>  <Num_RotatableBonds> (306)
3

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (307)
307

>  <Formula> (307)
C13H17N5O8S2

>  <MolWeight> (307)
435.43278

>  <Item Name> (307)
Aztreonam (Azactam, Cayston)

>  <Catalog Number> (307)
S1505

>  <Synonyms> (307)
Monobactam, SQ 26776, Squibb 26776

>  <Target> (307)
Antifection

>  <Form> (307)
Free Base

>  <URL> (307)
http://www.selleckchem.com/products/Aztreonam(Azactam).html

>  <CAS Number> (307)
78110-38-0

>  <ALogP> (307)
-1.035

>  <HBA_Count> (307)
6

>  <HBD_Count> (307)
2

>  <Num_RotatableBonds> (307)
7

$$$$
CIALIS (tadalafil).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C22H19N3O4

>  <MolWeight> (308)
389.40396

>  <Item Name> (308)
Tadalafil (Cialis)

>  <Catalog Number> (308)
S1512

>  <Synonyms> (308)
IC 351

>  <Target> (308)
PDE

>  <Form> (308)
Free Base

>  <URL> (308)
http://www.selleckchem.com/products/Tadalafil(Cialis).html

>  <CAS Number> (308)
171596-29-5

>  <ALogP> (308)
2.183

>  <HBA_Count> (308)
4

>  <HBD_Count> (308)
1

>  <Num_RotatableBonds> (308)
1

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (309)
309

>  <Formula> (309)
C62H111N11O12

>  <MolWeight> (309)
1202.61124

>  <Item Name> (309)
Cyclosporine (Neoral)

>  <Catalog Number> (309)
S1514

>  <Synonyms> (309)
Sandimmune, Gengraf, Restasis, Atopica, Sangcya

>  <Target> (309)
phosphatase

>  <Form> (309)
Free Base

>  <URL> (309)
http://www.selleckchem.com/products/Cyclosporine.html

>  <CAS Number> (309)
79217-60-0

>  <ALogP> (309)
4.333

>  <HBA_Count> (309)
11

>  <HBD_Count> (309)
5

>  <Num_RotatableBonds> (309)
15

$$$$
SB 939.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (310)
310

>  <Formula> (310)
C20H30N4O2

>  <MolWeight> (310)
358.4778

>  <Item Name> (310)
SB939 (Pracinostat)

>  <Catalog Number> (310)
S1515

>  <Synonyms> (310)
N/A

>  <Target> (310)
HDAC

>  <Form> (310)
Free Base

>  <URL> (310)
http://www.selleckchem.com/products/SB939.html

>  <CAS Number> (310)
929016-96-6

>  <ALogP> (310)
3.71

>  <HBA_Count> (310)
2

>  <HBD_Count> (310)
1

>  <Num_RotatableBonds> (310)
10

$$$$
XL-765.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (311)
311

>  <Formula> (311)
C31H29N5O6S

>  <MolWeight> (311)
599.65686

>  <Item Name> (311)
XL765

>  <Catalog Number> (311)
S1523

>  <Synonyms> (311)
N/A

>  <Target> (311)
PI3K, mTOR

>  <Form> (311)
Free Base

>  <URL> (311)
http://www.selleckchem.com/products/XL765(SAR245409).html#

>  <CAS Number> (311)
1349796-36-6

>  <ALogP> (311)
5.631

>  <HBA_Count> (311)
8

>  <HBD_Count> (311)
3

>  <Num_RotatableBonds> (311)
10

$$$$
MK-1775.cdx
csChFnd80/05111810222D

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MK-1775

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N/A

>  <Target> (312)
Wee1

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Free Base

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http://www.selleckchem.com/products/MK-1775.html

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955365-80-7

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4.158

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$$$$
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>  <Mol_ID> (313)
313

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Quizartinib (AC220)

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S1526

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N/A

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Flt

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Free Base

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950769-58-1

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5.064

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6

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2

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8

$$$$
s4075.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (314)
314

>  <Formula> (314)
C10H8N2O2S2Zn

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Zinc Pyrithione

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S4075

>  <Synonyms> (314)
N/A

>  <Target> (314)
Proton Pump

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Free Base

>  <URL> (314)
http://www.selleckchem.com/products/zinc-pyrithione.html

>  <CAS Number> (314)
13463-41-7

>  <ALogP> (314)
0.874

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2

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0

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0

$$$$
A-966492.cdx
csChFnd80/05111810222D

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315

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A-966492

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PARP

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Free Base

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934162-61-5

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3

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3

$$$$
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>  <Mol_ID> (316)
316

>  <Formula> (316)
C29H32N4O3S

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516.65438

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Hesperadin

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S1529

>  <Synonyms> (316)
N/A

>  <Target> (316)
Aurora Kinase

>  <Form> (316)
Free Base

>  <URL> (316)
http://www.selleckchem.com/products/Hesperadin.html

>  <CAS Number> (316)
422513-13-1

>  <ALogP> (316)
4.071

>  <HBA_Count> (316)
3

>  <HBD_Count> (316)
3

>  <Num_RotatableBonds> (316)
8

$$$$
BIX02188.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (317)
317

>  <Formula> (317)
C26H26N4O2

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BIX 02188

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S1530

>  <Synonyms> (317)
N/A

>  <Target> (317)
MEK

>  <Form> (317)
Free Base

>  <URL> (317)
http://www.selleckchem.com/products/BIX-02188.html

>  <CAS Number> (317)
1094614-84-2

>  <ALogP> (317)
3.102

>  <HBA_Count> (317)
2

>  <HBD_Count> (317)
3

>  <Num_RotatableBonds> (317)
6

$$$$
BIX02189.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (318)
318

>  <Formula> (318)
C27H28N4O2

>  <MolWeight> (318)
440.53682

>  <Item Name> (318)
BIX 02189

>  <Catalog Number> (318)
S1531

>  <Synonyms> (318)
N/A

>  <Target> (318)
MEK

>  <Form> (318)
Free Base

>  <URL> (318)
http://www.selleckchem.com/products/BIX-02189.html

>  <CAS Number> (318)
1094614-85-3

>  <ALogP> (318)
3.308

>  <HBA_Count> (318)
2

>  <HBD_Count> (318)
2

>  <Num_RotatableBonds> (318)
6

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (319)
319

>  <Formula> (319)
C15H23ClN2O

>  <MolWeight> (319)
282.80892

>  <Item Name> (319)
Milnacipran HCl

>  <Catalog Number> (319)
S3140

>  <Synonyms> (319)
N/A

>  <Target> (319)
5-HT Receptor

>  <Form> (319)
HCl

>  <URL> (319)
http://www.selleckchem.com/products/milnacipran-hydrochloride.html

>  <CAS Number> (319)
101152-94-7

>  <ALogP> (319)
1.67

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1

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1

>  <Num_RotatableBonds> (319)
5

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C28H31BrN2O2

>  <MolWeight> (320)
507.46194

>  <Item Name> (320)
Darifenacin HBr

>  <Catalog Number> (320)
S3144

>  <Synonyms> (320)
N/A

>  <Target> (320)
AChR

>  <Form> (320)
HBr

>  <URL> (320)
http://www.selleckchem.com/products/darifenacin-hydrobromide.html

>  <CAS Number> (320)
133099-07-7

>  <ALogP> (320)
5.048

>  <HBA_Count> (320)
2

>  <HBD_Count> (320)
1

>  <Num_RotatableBonds> (320)
7

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (321)
321

>  <Formula> (321)
C16H22ClN3

>  <MolWeight> (321)
291.81898

>  <Item Name> (321)
Tripelennamine HCl

>  <Catalog Number> (321)
S3146

>  <Synonyms> (321)
N/A

>  <Target> (321)
Histamine Receptor

>  <Form> (321)
HCl

>  <URL> (321)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

>  <CAS Number> (321)
154-69-8

>  <ALogP> (321)
3.484

>  <HBA_Count> (321)
1

>  <HBD_Count> (321)
0

>  <Num_RotatableBonds> (321)
6

$$$$
2-Thiouracil.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (322)
322

>  <Formula> (322)
C4H4N2OS

>  <MolWeight> (322)
128.15236

>  <Item Name> (322)
2-Thiouracil

>  <Catalog Number> (322)
S3100

>  <Synonyms> (322)
N/A

>  <Target> (322)
Others

>  <Form> (322)
Free Base

>  <URL> (322)
http://www.selleckchem.com/products/2-thiouracil.html

>  <CAS Number> (322)
141-90-2

>  <ALogP> (322)
0.081

>  <HBA_Count> (322)
1

>  <HBD_Count> (322)
2

>  <Num_RotatableBonds> (322)
0

$$$$
AZD7762.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C17H19FN4O2S

>  <MolWeight> (323)
362.4217632

>  <Item Name> (323)
AZD7762

>  <Catalog Number> (323)
S1532

>  <Synonyms> (323)
N/A

>  <Target> (323)
Chk

>  <Form> (323)
Free Base

>  <URL> (323)
http://www.selleckchem.com/products/AZD7762.html

>  <CAS Number> (323)
860352-01-8

>  <ALogP> (323)
2.009

>  <HBA_Count> (323)
2

>  <HBD_Count> (323)
4

>  <Num_RotatableBonds> (323)
4

$$$$
R406 free base.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (324)
324

>  <Formula> (324)
C22H23FN6O5

>  <MolWeight> (324)
470.4536232

>  <Item Name> (324)
R406(free base)

>  <Catalog Number> (324)
S1533

>  <Synonyms> (324)
N/A

>  <Target> (324)
Syk

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/R406(free-base).html

>  <CAS Number> (324)
841290-80-0

>  <ALogP> (324)
3.881

>  <HBA_Count> (324)
8

>  <HBD_Count> (324)
3

>  <Num_RotatableBonds> (324)
7

$$$$
DMXAA.cdx
csChFnd80/05111810222D

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VDA

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Febuxostat.cdx
csChFnd80/05111810222D

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326

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S1547

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Adenuric

>  <Target> (326)
Others

>  <Form> (326)
Free Base

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http://www.selleckchem.com/products/Febuxostat(Uloric).html

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144060-53-7

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3.468

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$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/05111810222D

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Dapagliflozin

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S1548

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SGLT

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Free Base

>  <URL> (327)
http://www.selleckchem.com/products/Dapagliflozin.html

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461432-26-8

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Pimobendan.cdx
csChFnd80/05111810222D

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PDE

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74150-27-9

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$$$$
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csChFnd80/05111810222D

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M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C47H73NO17

>  <MolWeight> (329)
924.07902

>  <Item Name> (329)
Amphotericin B

>  <Catalog Number> (329)
S1636

>  <Synonyms> (329)
N/A

>  <Target> (329)
Antifection

>  <Form> (329)
Free Base

>  <URL> (329)
http://www.selleckchem.com/products/Amphotericin-B(Abelcet).

>  <CAS Number> (329)
1397-89-3

>  <ALogP> (329)
-2.617

>  <HBA_Count> (329)
6

>  <HBD_Count> (329)
10

>  <Num_RotatableBonds> (329)
3

$$$$
Azelastine hydrochloride.cdx
csChFnd80/05111810222D

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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
 10 11  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C22H25Cl2N3O

>  <MolWeight> (330)
418.3594

>  <Item Name> (330)
Azelastine hydrochloride (Astelin)

>  <Catalog Number> (330)
S2552

>  <Synonyms> (330)
Allergodil, Rhinolast, Astelin, Optilas, Optivar

>  <Target> (330)
Histamine Receptor

>  <Form> (330)
Hydrochloride

>  <URL> (330)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

>  <CAS Number> (330)
79307-93-0

>  <ALogP> (330)
4.476

>  <HBA_Count> (330)
2

>  <HBD_Count> (330)
0

>  <Num_RotatableBonds> (330)
3

$$$$
Clarithromycin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C38H69NO13

>  <MolWeight> (331)
747.95336

>  <Item Name> (331)
Clarithromycin (Biaxin, Klacid)

>  <Catalog Number> (331)
S2555

>  <Synonyms> (331)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari

>  <Target> (331)
P450

>  <Form> (331)
Free Base

>  <URL> (331)
http://www.selleckchem.com/products/clarithromycin.html

>  <CAS Number> (331)
81103-11-9

>  <ALogP> (331)
2.2

>  <HBA_Count> (331)
9

>  <HBD_Count> (331)
3

>  <Num_RotatableBonds> (331)
8

$$$$
AZD 8055.cdx
csChFnd80/05111810222D

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BMS 777607

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N/A

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c-Met

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Free Base

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http://www.selleckchem.com/products/BMS-777607.html

>  <CAS Number> (337)
1025720-94-8

>  <ALogP> (337)
3.517

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5

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2

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7

$$$$
VX-809.cdx
csChFnd80/05111810222D

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VX-809 (Lumacaftor)

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S1565

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N/A

>  <Target> (338)
CFTR

>  <Form> (338)
Free Base

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http://www.selleckchem.com/products/VX-809.html

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936727-05-8

>  <ALogP> (338)
6.411

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5

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1

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5

$$$$
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csChFnd80/05111810222D

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339

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C13H11N3O4

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Pomalidomide

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S1567

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CC-4047

>  <Target> (339)
TNF-alpha, COX

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Free Base

>  <URL> (339)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

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19171-19-8

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-0.65

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4

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2

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1

$$$$
PD318088.cdx
csChFnd80/05111810222D

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340

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C16H13BrF3IN2O4

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>  <Item Name> (340)
PD318088

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S1568

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N/A

>  <Target> (340)
MEK

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Free Base

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391210-00-7

>  <ALogP> (340)
3.327

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2

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$$$$
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M  END
>  <Mol_ID> (341)
341

>  <Formula> (341)
C21H21NO2S

>  <MolWeight> (341)
351.46194

>  <Item Name> (341)
Tazarotene (Avage)

>  <Catalog Number> (341)
S1569

>  <Synonyms> (341)
Tazorac, Avage, Zora

>  <Target> (341)
Retinoid Receptor
Retinoid Receptor

>  <Form> (341)
Free Base

>  <URL> (341)
http://www.selleckchem.com/products/Tazarotene(Avage).html

>  <CAS Number> (341)
118292-40-3

>  <ALogP> (341)
4.951

>  <HBA_Count> (341)
3

>  <HBD_Count> (341)
0

>  <Num_RotatableBonds> (341)
5

$$$$
KU-60019.cdx
csChFnd80/05111810222D

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 37 25  1  0  0  0  0
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 34 39  1  1  0  0  0
M  END
>  <Mol_ID> (342)
342

>  <Formula> (342)
C30H33N3O5S

>  <MolWeight> (342)
547.66512

>  <Item Name> (342)
KU-60019

>  <Catalog Number> (342)
S1570

>  <Synonyms> (342)
N/A

>  <Target> (342)
ATM

>  <Form> (342)
Free Base

>  <URL> (342)
http://www.selleckchem.com/products/KU-60019.html

>  <CAS Number> (342)
925701-49-1

>  <ALogP> (342)
3.818

>  <HBA_Count> (342)
5

>  <HBD_Count> (342)
1

>  <Num_RotatableBonds> (342)
5

$$$$
BS-181.cdx
csChFnd80/05111810222D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (343)
343

>  <Formula> (343)
C22H33ClN6

>  <MolWeight> (343)
416.99062

>  <Item Name> (343)
BS-181 HCl

>  <Catalog Number> (343)
S1572

>  <Synonyms> (343)
N/A

>  <Target> (343)
CDK

>  <Form> (343)
Hydrochloride

>  <URL> (343)
http://www.selleckchem.com/products/BS-181.html

>  <CAS Number> (343)
1397219-81-6

>  <ALogP> (343)
4.684

>  <HBA_Count> (343)
2

>  <HBD_Count> (343)
3

>  <Num_RotatableBonds> (343)
11

$$$$
Fasudil HCl.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (344)
344

>  <Formula> (344)
C14H18ClN3O2S

>  <MolWeight> (344)
327.82962

>  <Item Name> (344)
Fasudil HCl (HA-1077)

>  <Catalog Number> (344)
S1573

>  <Synonyms> (344)
AT-877

>  <Target> (344)
ROCK

>  <Form> (344)
Hydrochloride

>  <URL> (344)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

>  <CAS Number> (344)
105628-07-7

>  <ALogP> (344)
0.57

>  <HBA_Count> (344)
3

>  <HBD_Count> (344)
1

>  <Num_RotatableBonds> (344)
2

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/05111810222D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (345)
345

>  <Formula> (345)
C31H37N5O3

>  <MolWeight> (345)
527.65718

>  <Item Name> (345)
BIRB 796 (Doramapimod)

>  <Catalog Number> (345)
S1574

>  <Synonyms> (345)
N/A

>  <Target> (345)
p38 MAPK

>  <Form> (345)
Free Base

>  <URL> (345)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (345)
285983-48-4

>  <ALogP> (345)
5.907

>  <HBA_Count> (345)
4

>  <HBD_Count> (345)
2

>  <Num_RotatableBonds> (345)
8

$$$$
RO4929097.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (346)
346

>  <Formula> (346)
C22H20F5N3O3

>  <MolWeight> (346)
469.404516

>  <Item Name> (346)
RO4929097

>  <Catalog Number> (346)
S1575

>  <Synonyms> (346)
RO-4929097

>  <Target> (346)
Y-Secretase

>  <Form> (346)
Free Base

>  <URL> (346)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (346)
847925-91-1

>  <ALogP> (346)
3.184

>  <HBA_Count> (346)
3

>  <HBD_Count> (346)
3

>  <Num_RotatableBonds> (346)
6

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/05111810222D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8455    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> (347)
347

>  <Formula> (347)
C26H21N3O2S

>  <MolWeight> (347)
439.52884

>  <Item Name> (347)
Tie2 kinase inhibitor

>  <Catalog Number> (347)
S1577

>  <Synonyms> (347)
N/A

>  <Target> (347)
Tie-2

>  <Form> (347)
Free Base

>  <URL> (347)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <CAS Number> (347)
948557-43-5

>  <ALogP> (347)
4.57

>  <HBA_Count> (347)
4

>  <HBD_Count> (347)
1

>  <Num_RotatableBonds> (347)
5

$$$$
Candesartan.cdx
csChFnd80/05111810222D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.4384    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (348)
348

>  <Formula> (348)
C24H20N6O3

>  <MolWeight> (348)
440.454

>  <Item Name> (348)
Candesartan (Atacand)

>  <Catalog Number> (348)
S1578

>  <Synonyms> (348)
Atacand, Blopress, Amias, Ratacand

>  <Target> (348)
RAAS

>  <Form> (348)
Free Base

>  <URL> (348)
http://www.selleckchem.com/products/Candesartan(Atacand).html

>  <CAS Number> (348)
139481-59-7

>  <ALogP> (348)
4.626

>  <HBA_Count> (348)
6

>  <HBD_Count> (348)
1

>  <Num_RotatableBonds> (348)
7

$$$$
Altrenogest.cdx
csChFnd80/05111810222D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (349)
349

>  <Formula> (349)
C21H26O2

>  <MolWeight> (349)
310.42994

>  <Item Name> (349)
Altrenogest

>  <Catalog Number> (349)
S3167

>  <Synonyms> (349)
N/A

>  <Target> (349)
Estrogen/progestogen Receptor

>  <Form> (349)
Free Base

>  <URL> (349)
http://www.selleckchem.com/products/altrenogest.html

>  <CAS Number> (349)
850-52-2

>  <ALogP> (349)
3.561

>  <HBA_Count> (349)
1

>  <HBD_Count> (349)
0

>  <Num_RotatableBonds> (349)
2

$$$$
Apixaban.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (350)
350

>  <Formula> (350)
C25H25N5O4

>  <MolWeight> (350)
459.4971

>  <Item Name> (350)
Apixaban

>  <Catalog Number> (350)
S1593

>  <Synonyms> (350)
N/A

>  <Target> (350)
Factor Xa

>  <Form> (350)
Free Base

>  <URL> (350)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (350)
503612-47-3

>  <ALogP> (350)
2.865

>  <HBA_Count> (350)
5

>  <HBD_Count> (350)
1

>  <Num_RotatableBonds> (350)
5

$$$$
Semagacestat.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (351)
351

>  <Formula> (351)
C19H27N3O4

>  <MolWeight> (351)
361.43538

>  <Item Name> (351)
Semagacestat (LY450139)

>  <Catalog Number> (351)
S1594

>  <Synonyms> (351)
LY-450139, LY450139

>  <Target> (351)
Gamma-secretase

>  <Form> (351)
Free Base

>  <URL> (351)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

>  <CAS Number> (351)
425386-60-3

>  <ALogP> (351)
0.632

>  <HBA_Count> (351)
3

>  <HBD_Count> (351)
3

>  <Num_RotatableBonds> (351)
5

$$$$
Reserpine.cdx
csChFnd80/05111810222D

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 27 28  1  0  0  0  0
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 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 13 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
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 39 40  1  0  0  0  0
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 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (352)
352

>  <Formula> (352)
C33H40N2O9

>  <MolWeight> (352)
608.6787

>  <Item Name> (352)
Reserpine

>  <Catalog Number> (352)
S1601

>  <Synonyms> (352)
N/A

>  <Target> (352)
Others

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/Reserpine.html

>  <CAS Number> (352)
50-55-5

>  <ALogP> (352)
4.242

>  <HBA_Count> (352)
9

>  <HBD_Count> (352)
1

>  <Num_RotatableBonds> (352)
10

$$$$

csChFnd80/05111810222D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.2249  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0745  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -8.3950    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
  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 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 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
M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C27H30Cl2F2N6O

>  <MolWeight> (353)
563.4695064

>  <Item Name> (353)
NVP-BSK805 2HCl

>  <Catalog Number> (353)
S2686

>  <Synonyms> (353)
N/A

>  <Target> (353)
JAK

>  <Form> (353)
HCl

>  <URL> (353)
http://www.selleckchem.com/products/nvp-bsk805.html

>  <CAS Number> (353)
1092499-93-8 (free base)

>  <ALogP> (353)
3.92

>  <HBA_Count> (353)
4

>  <HBD_Count> (353)
1

>  <Num_RotatableBonds> (353)
5

$$$$
Furosemide.cdx
csChFnd80/05111810222D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.8951    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
    3.6289    2.7951    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
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 N   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    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 O   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
    5.0240    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    9.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    9.9132    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
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 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  9  1  0  0  0  0
M  END
>  <Mol_ID> (354)
354

>  <Formula> (354)
C12H11ClN2O5S

>  <MolWeight> (354)
330.74414

>  <Item Name> (354)
Furosemide (Lasix)

>  <Catalog Number> (354)
S1603

>  <Synonyms> (354)
Lasix, Frusemide

>  <Target> (354)
Sodium Channel

>  <Form> (354)
Free Base

>  <URL> (354)
http://www.selleckchem.com/products/Furosemide(Lasix).html

>  <CAS Number> (354)
54-31-9

>  <ALogP> (354)
1.403

>  <HBA_Count> (354)
4

>  <HBD_Count> (354)
2

>  <Num_RotatableBonds> (354)
5

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/05111810222D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (355)
355

>  <Formula> (355)
C14H13N5O5S2

>  <MolWeight> (355)
395.41352

>  <Item Name> (355)
Cefdinir (Omnicef)

>  <Catalog Number> (355)
S1605

>  <Synonyms> (355)
FK-482, BMY-28488, PD 134393, CI-983

>  <Target> (355)
Antifection

>  <Form> (355)
Free Base

>  <URL> (355)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

>  <CAS Number> (355)
91832-40-5

>  <ALogP> (355)
-0.172

>  <HBA_Count> (355)
5

>  <HBD_Count> (355)
2

>  <Num_RotatableBonds> (355)
5

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/05111810222D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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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    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  6  1  1  0  0  0  0
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 13  8  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> (356)
356

>  <Formula> (356)
C22H17ClN2

>  <MolWeight> (356)
344.83678

>  <Item Name> (356)
Clotrimazole (Canesten)

>  <Catalog Number> (356)
S1606

>  <Synonyms> (356)
Lotrimin, Mycelex, Canesten

>  <Target> (356)
Antifection

>  <Form> (356)
Free Base

>  <URL> (356)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

>  <CAS Number> (356)
23593-75-1

>  <ALogP> (356)
5.222

>  <HBA_Count> (356)
1

>  <HBD_Count> (356)
0

>  <Num_RotatableBonds> (356)
4

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/05111810222D

 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
    0.0000    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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> (357)
357

>  <Formula> (357)
C22H25N5O2

>  <MolWeight> (357)
391.4662

>  <Item Name> (357)
Rizatriptan Benzoate (Maxalt)

>  <Catalog Number> (357)
S1607

>  <Synonyms> (357)
MK-462, Maxalt

>  <Target> (357)
NULL

>  <Form> (357)
Benzoate

>  <URL> (357)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

>  <CAS Number> (357)
145202-66-0

>  <ALogP> (357)
0.492

>  <HBA_Count> (357)
3

>  <HBD_Count> (357)
1

>  <Num_RotatableBonds> (357)
6

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/05111810222D

 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> (358)
358

>  <Formula> (358)
C9H13BrN2O2

>  <MolWeight> (358)
261.11572

>  <Item Name> (358)
Pyridostigmine Bromide (Mestinon)

>  <Catalog Number> (358)
S1608

>  <Synonyms> (358)
Mestinon, Regonol

>  <Target> (358)
AChR

>  <Form> (358)
Bromide

>  <URL> (358)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

>  <CAS Number> (358)
101-26-8

>  <ALogP> (358)
-1.014

>  <HBA_Count> (358)
2

>  <HBD_Count> (358)
0

>  <Num_RotatableBonds> (358)
2

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/05111810222D

  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> (359)
359

>  <Formula> (359)
C4H6N2S

>  <MolWeight> (359)
114.16884

>  <Item Name> (359)
Methimazole (Tapazole, Northyx)

>  <Catalog Number> (359)
S1609

>  <Synonyms> (359)
Basolan, Metazolo, Thiamazole

>  <Target> (359)
Others

>  <Form> (359)
Free Base

>  <URL> (359)
http://www.selleckchem.com/products/Methimazole(Tapazole).html

>  <CAS Number> (359)
60-56-0

>  <ALogP> (359)
0.414

>  <HBA_Count> (359)
0

>  <HBD_Count> (359)
1

>  <Num_RotatableBonds> (359)
0

$$$$
METOLAZONE (metolazone).cdx
csChFnd80/05111810222D

 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> (360)
360

>  <Formula> (360)
C16H16ClN3O3S

>  <MolWeight> (360)
365.83454

>  <Item Name> (360)
Metolazone (Zaroxolyn)

>  <Catalog Number> (360)
S1610

>  <Synonyms> (360)
Mykrox, Zaroxolyn, Diulo

>  <Target> (360)
Others

>  <Form> (360)
Free Base

>  <URL> (360)
http://www.selleckchem.com/products/Metolazone(Zaroxolyn).html

>  <CAS Number> (360)
17560-51-9

>  <ALogP> (360)
2.463

>  <HBA_Count> (360)
3

>  <HBD_Count> (360)
2

>  <Num_RotatableBonds> (360)
2

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/05111810222D

 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
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    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  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 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 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (361)
361

>  <Formula> (361)
C29H35NO2

>  <MolWeight> (361)
429.5937

>  <Item Name> (361)
Mifepristone (Mifeprex)

>  <Catalog Number> (361)
S2606

>  <Synonyms> (361)
RU-486, Mifegyne

>  <Target> (361)
Estrogen/progestogen Receptor

>  <Form> (361)
Free Base

>  <URL> (361)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

>  <CAS Number> (361)
84371-65-3

>  <ALogP> (361)
5.655

>  <HBA_Count> (361)
1

>  <HBD_Count> (361)
0

>  <Num_RotatableBonds> (361)
3

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/05111810222D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (362)
362

>  <Formula> (362)
C8H5F3N2OS

>  <MolWeight> (362)
234.1983096

>  <Item Name> (362)
Riluzole (Rilutek)

>  <Catalog Number> (362)
S1614

>  <Synonyms> (362)
PK-26124, RP-54274, Rilutek

>  <Target> (362)
Sodium Channel

>  <Form> (362)
Free Base

>  <URL> (362)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

>  <CAS Number> (362)
1744-22-5

>  <ALogP> (362)
3.828

>  <HBA_Count> (362)
2

>  <HBD_Count> (362)
1

>  <Num_RotatableBonds> (362)
2

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/05111810222D

 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> (363)
363

>  <Formula> (363)
C23H27FN4O2

>  <MolWeight> (363)
410.4844832

>  <Item Name> (363)
Risperidone (Risperdal)

>  <Catalog Number> (363)
S1615

>  <Synonyms> (363)
R 64 766, Risperdal

>  <Target> (363)
5-HT Receptor

>  <Form> (363)
Free Base

>  <URL> (363)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

>  <CAS Number> (363)
106266-06-2

>  <ALogP> (363)
3.317

>  <HBA_Count> (363)
4

>  <HBD_Count> (363)
0

>  <Num_RotatableBonds> (363)
4

$$$$
Artemether.cdx
csChFnd80/05111810222D

 24 27  0  0  0  0  0  0  0  0999 V2000
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    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
>  <Mol_ID> (364)
364

>  <Formula> (364)
C16H26O5

>  <MolWeight> (364)
298.37464

>  <Item Name> (364)
Artemether

>  <Catalog Number> (364)
S2264

>  <Synonyms> (364)
SM-224, CGP 56696

>  <Target> (364)
Antifection

>  <Form> (364)
Free Base

>  <URL> (364)
http://www.selleckchem.com/products/Artemether(SM-224).html

>  <CAS Number> (364)
71963-77-4

>  <ALogP> (364)
2.029

>  <HBA_Count> (364)
5

>  <HBD_Count> (364)
0

>  <Num_RotatableBonds> (364)
1

$$$$
SULLA (sulfameter).cdx
csChFnd80/05111810222D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (365)
365

>  <Formula> (365)
C11H12N4O3S

>  <MolWeight> (365)
280.30298

>  <Item Name> (365)
Sulfameter (Bayrena)

>  <Catalog Number> (365)
S1618

>  <Synonyms> (365)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid

>  <Target> (365)
DHFR

>  <Form> (365)
Free Base

>  <URL> (365)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

>  <CAS Number> (365)
651-06-9

>  <ALogP> (365)
0.297

>  <HBA_Count> (365)
5

>  <HBD_Count> (365)
2

>  <Num_RotatableBonds> (365)
4

$$$$
Prilocaine.cdx
csChFnd80/05111810222D

 16 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (366)
366

>  <Formula> (366)
C13H20N2O

>  <MolWeight> (366)
220.3107

>  <Item Name> (366)
Prilocaine

>  <Catalog Number> (366)
S1619

>  <Synonyms> (366)
N/A

>  <Target> (366)
Sodium Channel

>  <Form> (366)
Free Base

>  <URL> (366)
http://www.selleckchem.com/products/Prilocaine.html

>  <CAS Number> (366)
721-50-6

>  <ALogP> (366)
2.263

>  <HBA_Count> (366)
1

>  <HBD_Count> (366)
2

>  <Num_RotatableBonds> (366)
5

$$$$
FERNISONE (prednisone).cdx
csChFnd80/05111810222D

 29 32  0  0  0  0  0  0  0  0999 V2000
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    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> (367)
367

>  <Formula> (367)
C21H26O5

>  <MolWeight> (367)
358.42814

>  <Item Name> (367)
Prednisone (Adasone)

>  <Catalog Number> (367)
S1622

>  <Synonyms> (367)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (367)
Glucocorticoid Receptor

>  <Form> (367)
Free Base

>  <URL> (367)
http://www.selleckchem.com/products/Prednisone.html

>  <CAS Number> (367)
53-03-2

>  <ALogP> (367)
1.217

>  <HBA_Count> (367)
3

>  <HBD_Count> (367)
1

>  <Num_RotatableBonds> (367)
2

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/05111810222D

 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> (368)
368

>  <Formula> (368)
C5H9NO3S

>  <MolWeight> (368)
163.19486

>  <Item Name> (368)
Acetylcysteine

>  <Catalog Number> (368)
S1623

>  <Synonyms> (368)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (368)
AChR

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/Acetylcysteine.html

>  <CAS Number> (368)
616-91-1

>  <ALogP> (368)
-0.578

>  <HBA_Count> (368)
2

>  <HBD_Count> (368)
1

>  <Num_RotatableBonds> (368)
3

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/05111810222D

 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> (369)
369

>  <Formula> (369)
C20H24O2

>  <MolWeight> (369)
296.40336

>  <Item Name> (369)
Ethinyl Estradiol

>  <Catalog Number> (369)
S1625

>  <Synonyms> (369)
Ethynylestradiol

>  <Target> (369)
Estrogen/progestogen Receptor

>  <Form> (369)
Free Base

>  <URL> (369)
http://www.selleckchem.com/products/Ethinyl-Estradiol.html

>  <CAS Number> (369)
57-63-6

>  <ALogP> (369)
4.886

>  <HBA_Count> (369)
0

>  <HBD_Count> (369)
1

>  <Num_RotatableBonds> (369)
0

$$$$
Naproxen sodium.cdx
csChFnd80/05111810222D

 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> (370)
370

>  <Formula> (370)
C14H13NaO3

>  <MolWeight> (370)
252.24099

>  <Item Name> (370)
Naproxen Sodium

>  <Catalog Number> (370)
S1626

>  <Synonyms> (370)
Anaprox, Naprelan

>  <Target> (370)
COX

>  <Form> (370)
Sodium Salt

>  <URL> (370)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

>  <CAS Number> (370)
26159-34-2

>  <ALogP> (370)
1.375

>  <HBA_Count> (370)
1

>  <HBD_Count> (370)
0

>  <Num_RotatableBonds> (370)
3

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/05111810222D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2040    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7693    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3999    4.1899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3368    5.7555    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5167    6.8842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3852    5.9938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C12H9N3O5S

>  <MolWeight> (371)
307.28196

>  <Item Name> (371)
Nitazoxanide (Alinia, Annita)

>  <Catalog Number> (371)
S1627

>  <Synonyms> (371)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (371)
Others

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

>  <CAS Number> (371)
55981-09-4

>  <ALogP> (371)
1.398

>  <HBA_Count> (371)
4

>  <HBD_Count> (371)
1

>  <Num_RotatableBonds> (371)
5

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/05111810222D

 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> (372)
372

>  <Formula> (372)
C24H31FO6

>  <MolWeight> (372)
434.4977432

>  <Item Name> (372)
Triamcinolone Acetonide

>  <Catalog Number> (372)
S1628

>  <Synonyms> (372)
Azmacort

>  <Target> (372)
Glucocorticoid Receptor

>  <Form> (372)
Free Base

>  <URL> (372)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

>  <CAS Number> (372)
76-25-5

>  <ALogP> (372)
1.157

>  <HBA_Count> (372)
4

>  <HBD_Count> (372)
2

>  <Num_RotatableBonds> (372)
2

$$$$
ALLI (orlistat).cdx
csChFnd80/05111810222D

 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> (373)
373

>  <Formula> (373)
C29H53NO5

>  <MolWeight> (373)
495.73482

>  <Item Name> (373)
Orlistat (Alli, Xenical)

>  <Catalog Number> (373)
S1629

>  <Synonyms> (373)
Tetrahydrolipstatin

>  <Target> (373)
Lipase

>  <Form> (373)
Free Base

>  <URL> (373)
http://www.selleckchem.com/products/Orlistat(Alli).html

>  <CAS Number> (373)
96829-58-2

>  <ALogP> (373)
8.333

>  <HBA_Count> (373)
5

>  <HBD_Count> (373)
1

>  <Num_RotatableBonds> (373)
23

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/05111810222D

 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> (374)
374

>  <Formula> (374)
C5H4N4NaO+

>  <MolWeight> (374)
159.10123

>  <Item Name> (374)
Allopurinol Sodium (Aloprim)

>  <Catalog Number> (374)
S1631

>  <Synonyms> (374)
Lopurin, Zyloprim, Aloprim

>  <Target> (374)
Others

>  <Form> (374)
Sodium Salt

>  <URL> (374)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

>  <CAS Number> (374)
17795-21-0

>  <ALogP> (374)
-0.681

>  <HBA_Count> (374)
3

>  <HBD_Count> (374)
2

>  <Num_RotatableBonds> (374)
0

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/05111810222D

 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
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   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> (375)
375

>  <Formula> (375)
C31H33N3O6S

>  <MolWeight> (375)
575.67522

>  <Item Name> (375)
Zafirlukast (Accolate)

>  <Catalog Number> (375)
S1633

>  <Synonyms> (375)
Accolate, Accoleit, Vanticon

>  <Target> (375)
LTR

>  <Form> (375)
Free Base

>  <URL> (375)
http://www.selleckchem.com/products/Zafirlukast(Accolate).html

>  <CAS Number> (375)
107753-78-6

>  <ALogP> (375)
6.299

>  <HBA_Count> (375)
6

>  <HBD_Count> (375)
2

>  <Num_RotatableBonds> (375)
9

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/05111810222D

 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> (376)
376

>  <Formula> (376)
C13H18O2

>  <MolWeight> (376)
206.28082

>  <Item Name> (376)
Ibuprofen (Advil)

>  <Catalog Number> (376)
S1638

>  <Synonyms> (376)
Brufen, Nurofen, Motrin

>  <Target> (376)
COX

>  <Form> (376)
Free Base

>  <URL> (376)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

>  <CAS Number> (376)
15687-27-1

>  <ALogP> (376)
3.607

>  <HBA_Count> (376)
1

>  <HBD_Count> (376)
0

>  <Num_RotatableBonds> (376)
4

$$$$
ALBENZA (albendazole).cdx
csChFnd80/05111810222D

 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> (377)
377

>  <Formula> (377)
C12H15N3O2S

>  <MolWeight> (377)
265.3314

>  <Item Name> (377)
Albendazole (Albenza)

>  <Catalog Number> (377)
S1640

>  <Synonyms> (377)
Albenza, Eskazole, Zentel, Andazol

>  <Target> (377)
Microtubule Associated

>  <Form> (377)
Free Base

>  <URL> (377)
http://www.selleckchem.com/products/Albendazole(Albenza).html

>  <CAS Number> (377)
54965-21-8

>  <ALogP> (377)
3.065

>  <HBA_Count> (377)
3

>  <HBD_Count> (377)
2

>  <Num_RotatableBonds> (377)
5

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/05111810222D

 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> (378)
378

>  <Formula> (378)
C7H6ClN3O4S2

>  <MolWeight> (378)
295.72324

>  <Item Name> (378)
Chlorothiazide

>  <Catalog Number> (378)
S1641

>  <Synonyms> (378)
Diuril, Chlotride

>  <Target> (378)
Others

>  <Form> (378)
Free Base

>  <URL> (378)
http://www.selleckchem.com/products/Chlorothiazide(Diuril).html

>  <CAS Number> (378)
58-94-6

>  <ALogP> (378)
-0.177

>  <HBA_Count> (378)
5

>  <HBD_Count> (378)
2

>  <Num_RotatableBonds> (378)
1

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/05111810222D

 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> (379)
379

>  <Formula> (379)
C24H40O4

>  <MolWeight> (379)
392.572

>  <Item Name> (379)
Ursodiol (Actigal Urso)

>  <Catalog Number> (379)
S1643

>  <Synonyms> (379)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv

>  <Target> (379)
Others

>  <Form> (379)
Free Base

>  <URL> (379)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

>  <CAS Number> (379)
128-13-2

>  <ALogP> (379)
4.014

>  <HBA_Count> (379)
1

>  <HBD_Count> (379)
2

>  <Num_RotatableBonds> (379)
4

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/05111810222D

 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> (380)
380

>  <Formula> (380)
C6H6N4O4

>  <MolWeight> (380)
198.13624

>  <Item Name> (380)
Nitrofurazone (Nitrofural)

>  <Catalog Number> (380)
S1644

>  <Synonyms> (380)
Nitrofural, Furacilin, ACTIN-N, Otofuran

>  <Target> (380)
Antifection

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/Nitrofurazone(ACTIN-N).html

>  <CAS Number> (380)
59-87-0

>  <ALogP> (380)
0.223

>  <HBA_Count> (380)
3

>  <HBD_Count> (380)
2

>  <Num_RotatableBonds> (380)
3

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/05111810222D

 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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (381)
381

>  <Formula> (381)
C16H14O3

>  <MolWeight> (381)
254.28056

>  <Item Name> (381)
Ketoprofen (Actron)

>  <Catalog Number> (381)
S1645

>  <Synonyms> (381)
Orudis, Oruvail

>  <Target> (381)
COX

>  <Form> (381)
Free Base

>  <URL> (381)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

>  <CAS Number> (381)
22071-15-4

>  <ALogP> (381)
3.361

>  <HBA_Count> (381)
2

>  <HBD_Count> (381)
0

>  <Num_RotatableBonds> (381)
4

$$$$
Adenosine.cdx
csChFnd80/05111810222D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6157    3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.7240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6943    1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0866    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6561    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    2.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    0.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730    3.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463    4.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    5.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    3.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    2.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946    3.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8678    4.4108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6937    5.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    6.5665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (382)
382

>  <Formula> (382)
C10H13N5O4

>  <MolWeight> (382)
267.24132

>  <Item Name> (382)
Adenosine (Adenocard)

>  <Catalog Number> (382)
S1647

>  <Synonyms> (382)
Adenocard

>  <Target> (382)
Others

>  <Form> (382)
Free Base

>  <URL> (382)
http://www.selleckchem.com/products/Adenosine(Adenocard).html

>  <CAS Number> (382)
58-61-7

>  <ALogP> (382)
-1.881

>  <HBA_Count> (382)
4

>  <HBD_Count> (382)
4

>  <Num_RotatableBonds> (382)
2

$$$$
Artemisinin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (383)
383

>  <Formula> (383)
C15H22O5

>  <MolWeight> (383)
282.33218

>  <Item Name> (383)
Artemisinin

>  <Catalog Number> (383)
S1282

>  <Synonyms> (383)
Qinghaosu

>  <Target> (383)
Antifection

>  <Form> (383)
Free Base

>  <URL> (383)
http://www.selleckchem.com/products/Artemisinin.html

>  <CAS Number> (383)
63968-64-9

>  <ALogP> (383)
1.998

>  <HBA_Count> (383)
5

>  <HBD_Count> (383)
0

>  <Num_RotatableBonds> (383)
0

$$$$
Artesunate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (384)
384

>  <Formula> (384)
C19H28O8

>  <MolWeight> (384)
384.42082

>  <Item Name> (384)
Artesunate

>  <Catalog Number> (384)
S2265

>  <Synonyms> (384)
N/A

>  <Target> (384)
STAT

>  <Form> (384)
Free Base

>  <URL> (384)
http://www.selleckchem.com/products/Artesunate.html

>  <CAS Number> (384)
88495-63-0

>  <ALogP> (384)
1.845

>  <HBA_Count> (384)
7

>  <HBD_Count> (384)
0

>  <Num_RotatableBonds> (384)
5

$$$$
AT101.cdx
csChFnd80/05111810222D

 42 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (385)
385

>  <Formula> (385)
C32H34O10

>  <MolWeight> (385)
578.60636

>  <Item Name> (385)
AT101

>  <Catalog Number> (385)
S2812

>  <Synonyms> (385)
N/A

>  <Target> (385)
Bcl-2

>  <Form> (385)
acetic acid salt

>  <URL> (385)
http://www.selleckchem.com/products/at101.html

>  <CAS Number> (385)
866541-93-7

>  <ALogP> (385)
6.388

>  <HBA_Count> (385)
3

>  <HBD_Count> (385)
6

>  <Num_RotatableBonds> (385)
5

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (386)
386

>  <Formula> (386)
C16H21N3O2

>  <MolWeight> (386)
287.35684

>  <Item Name> (386)
Zolmitriptan (Zomig)

>  <Catalog Number> (386)
S1649

>  <Synonyms> (386)
Zomig, Zomigon, AscoTopand, Zomigoro

>  <Target> (386)
5-HT Receptor

>  <Form> (386)
Free Base

>  <URL> (386)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

>  <CAS Number> (386)
139264-17-8

>  <ALogP> (386)
2.457

>  <HBA_Count> (386)
2

>  <HBD_Count> (386)
2

>  <Num_RotatableBonds> (386)
5

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/05111810222D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3376    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.6791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    5.0179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.3180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9015    1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6619    2.4365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4878    3.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9644    2.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1776    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    2.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 10  5  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C10H14N2O5

>  <MolWeight> (387)
242.22856

>  <Item Name> (387)
Telbivudine (Sebivo, Tyzeka)

>  <Catalog Number> (387)
S1651

>  <Synonyms> (387)
N/A

>  <Target> (387)
Reverse Transcriptase

>  <Form> (387)
Free Base

>  <URL> (387)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

>  <CAS Number> (387)
3424-98-4

>  <ALogP> (387)
-1.238

>  <HBA_Count> (387)
3

>  <HBD_Count> (387)
3

>  <Num_RotatableBonds> (387)
2

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/05111810222D

 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> (388)
388

>  <Formula> (388)
C13H12O2

>  <MolWeight> (388)
200.23318

>  <Item Name> (388)
Monobenzone (Benoquin)

>  <Catalog Number> (388)
S1652

>  <Synonyms> (388)
Benoquin

>  <Target> (388)
Tyrosinase

>  <Form> (388)
Free Base

>  <URL> (388)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

>  <CAS Number> (388)
103-16-2

>  <ALogP> (388)
3.155

>  <HBA_Count> (388)
1

>  <HBD_Count> (388)
1

>  <Num_RotatableBonds> (388)
3

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/05111810222D

 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> (389)
389

>  <Formula> (389)
C20H28O2

>  <MolWeight> (389)
300.43512

>  <Item Name> (389)
All-trans Retinoic Acid (Tretinoin)

>  <Catalog Number> (389)
S1653

>  <Synonyms> (389)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (389)
Retinoid Receptor

>  <Form> (389)
Free Base

>  <URL> (389)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

>  <CAS Number> (389)
302-79-4

>  <ALogP> (389)
5.551

>  <HBA_Count> (389)
1

>  <HBD_Count> (389)
0

>  <Num_RotatableBonds> (389)
5

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/05111810222D

 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> (390)
390

>  <Formula> (390)
C19H20N2O2

>  <MolWeight> (390)
308.3743

>  <Item Name> (390)
Phenylbutazone (Butazolidin, Butatron)

>  <Catalog Number> (390)
S1654

>  <Synonyms> (390)
Bute, Butazolidin, Butatron

>  <Target> (390)
COX

>  <Form> (390)
Free Base

>  <URL> (390)
http://www.selleckchem.com/products/Phenylbutazone(Butazolidin).html

>  <CAS Number> (390)
50-33-9

>  <ALogP> (390)
3.954

>  <HBA_Count> (390)
2

>  <HBD_Count> (390)
0

>  <Num_RotatableBonds> (390)
5

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/05111810222D

 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> (391)
391

>  <Formula> (391)
C24H21F2NO3

>  <MolWeight> (391)
409.4252464

>  <Item Name> (391)
Ezetimibe (Zetia)

>  <Catalog Number> (391)
S1655

>  <Synonyms> (391)
Zetia, Ezetrol

>  <Target> (391)
Others

>  <Form> (391)
Free Base

>  <URL> (391)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

>  <CAS Number> (391)
163222-33-1

>  <ALogP> (391)
4.633

>  <HBA_Count> (391)
1

>  <HBD_Count> (391)
2

>  <Num_RotatableBonds> (391)
6

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/05111810222D

 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
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    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> (392)
392

>  <Formula> (392)
C19H27N3O5S2

>  <MolWeight> (392)
441.56478

>  <Item Name> (392)
Dofetilide (Tikosyn)

>  <Catalog Number> (392)
S1658

>  <Synonyms> (392)
Tikosyn, UK68798

>  <Target> (392)
Potassium Channel

>  <Form> (392)
Free Base

>  <URL> (392)
http://www.selleckchem.com/products/Dofetilide(Tikosyn).html

>  <CAS Number> (392)
115256-11-6

>  <ALogP> (392)
1.679

>  <HBA_Count> (392)
5

>  <HBD_Count> (392)
2

>  <Num_RotatableBonds> (392)
11

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/05111810222D

 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
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    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (393)
393

>  <Formula> (393)
C19H21N3O5

>  <MolWeight> (393)
371.38714

>  <Item Name> (393)
Isradipine (Dynacirc)

>  <Catalog Number> (393)
S1662

>  <Synonyms> (393)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin

>  <Target> (393)
Calcium Channel

>  <Form> (393)
Free Base

>  <URL> (393)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

>  <CAS Number> (393)
75695-93-1

>  <ALogP> (393)
2.168

>  <HBA_Count> (393)
7

>  <HBD_Count> (393)
1

>  <Num_RotatableBonds> (393)
6

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/05111810222D

 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> (394)
394

>  <Formula> (394)
C18H22O2

>  <MolWeight> (394)
270.36608

>  <Item Name> (394)
Estrone

>  <Catalog Number> (394)
S1665

>  <Synonyms> (394)
Oestrone

>  <Target> (394)
Estrogen/progestogen Receptor

>  <Form> (394)
Free Base

>  <URL> (394)
http://www.selleckchem.com/products/Estrone.html

>  <CAS Number> (394)
53-16-7

>  <ALogP> (394)
3.938

>  <HBA_Count> (394)
1

>  <HBD_Count> (394)
1

>  <Num_RotatableBonds> (394)
0

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/05111810222D

  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> (395)
395

>  <Formula> (395)
C4H4FN3O

>  <MolWeight> (395)
129.0924632

>  <Item Name> (395)
Flucytosine (Ancobon)

>  <Catalog Number> (395)
S1666

>  <Synonyms> (395)
5-fluorocytosine, Ancotil

>  <Target> (395)
Antifection

>  <Form> (395)
Free Base

>  <URL> (395)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

>  <CAS Number> (395)
2022-85-7

>  <ALogP> (395)
-1.048

>  <HBA_Count> (395)
2

>  <HBD_Count> (395)
2

>  <Num_RotatableBonds> (395)
0

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/05111810222D

 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
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    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> (396)
396

>  <Formula> (396)
C24H31ClO7

>  <MolWeight> (396)
466.95174

>  <Item Name> (396)
Loteprednol etabonate

>  <Catalog Number> (396)
S1669

>  <Synonyms> (396)
Alrex, Lotemax

>  <Target> (396)
Glucocorticoid Receptor

>  <Form> (396)
Free Base

>  <URL> (396)
http://www.selleckchem.com/products/Loteprednol-etabonate.html

>  <CAS Number> (396)
82034-46-6

>  <ALogP> (396)
3.865

>  <HBA_Count> (396)
6

>  <HBD_Count> (396)
1

>  <Num_RotatableBonds> (396)
7

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/05111810222D

  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> (397)
397

>  <Formula> (397)
C6H13NO2

>  <MolWeight> (397)
131.17292

>  <Item Name> (397)
£¨6-£©¦Å-Aminocaproic acid

>  <Catalog Number> (397)
S1671

>  <Synonyms> (397)
Amicar, ¦Å-amino caproic acid, ¦Å-Ahx, 6-aminohexanoic acid

>  <Target> (397)
Others

>  <Form> (397)
Free Base

>  <URL> (397)
http://www.selleckchem.com/products/Aminocaproic-acid(Amicar).html

>  <CAS Number> (397)
60-32-2

>  <ALogP> (397)
-2.164

>  <HBA_Count> (397)
1

>  <HBD_Count> (397)
1

>  <Num_RotatableBonds> (397)
5

$$$$
Pregnenolone.cdx
csChFnd80/05111810222D

 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> (398)
398

>  <Formula> (398)
C21H32O2

>  <MolWeight> (398)
316.47758

>  <Item Name> (398)
Pregnenolone

>  <Catalog Number> (398)
S1914

>  <Synonyms> (398)
N/A

>  <Target> (398)
Estrogen/progestogen Receptor

>  <Form> (398)
Free Base

>  <URL> (398)
http://www.selleckchem.com/products/pregnenolone.html

>  <CAS Number> (398)
145-13-1

>  <ALogP> (398)
3.624

>  <HBA_Count> (398)
1

>  <HBD_Count> (398)
1

>  <Num_RotatableBonds> (398)
1

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/05111810222D

 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> (399)
399

>  <Formula> (399)
C16H24N10O4

>  <MolWeight> (399)
420.42636

>  <Item Name> (399)
Aminophylline (Truphylline)

>  <Catalog Number> (399)
S1673

>  <Synonyms> (399)
Somopphyllin, Aminocadol, Phyllocontin

>  <Target> (399)
PDE

>  <Form> (399)
Ethylenediamine

>  <URL> (399)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

>  <CAS Number> (399)
317-34-0

>  <ALogP> (399)
-2.089

>  <HBA_Count> (399)
6

>  <HBD_Count> (399)
4

>  <Num_RotatableBonds> (399)
1

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/05111810222D

 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> (400)
400

>  <Formula> (400)
C21H36ClNO

>  <MolWeight> (400)
353.96964

>  <Item Name> (400)
Amorolfine Hydrochloride

>  <Catalog Number> (400)
S1676

>  <Synonyms> (400)
Amorolfin, Curanail, Loceryl, Locetar, Odenil

>  <Target> (400)
Antifection

>  <Form> (400)
Hydrochloride

>  <URL> (400)
http://www.selleckchem.com/products/Amorolfine-Hydrochloride.html

>  <CAS Number> (400)
78613-38-4

>  <ALogP> (400)
5.681

>  <HBA_Count> (400)
1

>  <HBD_Count> (400)
0

>  <Num_RotatableBonds> (400)
6

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/05111810222D

 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> (401)
401

>  <Formula> (401)
C11H12Cl2N2O5

>  <MolWeight> (401)
323.12938

>  <Item Name> (401)
Chloramphenicol (Chloromycetin)

>  <Catalog Number> (401)
S1677

>  <Synonyms> (401)
Alficetyn, Chlornitromycin, Chloromycetin

>  <Target> (401)
Antifection

>  <Form> (401)
Free Base

>  <URL> (401)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

>  <CAS Number> (401)
56-75-7

>  <ALogP> (401)
1.025

>  <HBA_Count> (401)
1

>  <HBD_Count> (401)
3

>  <Num_RotatableBonds> (401)
6

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/05111810222D

 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> (402)
402

>  <Formula> (402)
C10H20N2S4

>  <MolWeight> (402)
296.5392

>  <Item Name> (402)
Disulfiram (Antabuse)

>  <Catalog Number> (402)
S1680

>  <Synonyms> (402)
Antabuse, Antabus

>  <Target> (402)
Dehydrogenase

>  <Form> (402)
Free Base

>  <URL> (402)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

>  <CAS Number> (402)
97-77-8

>  <ALogP> (402)
5.6

>  <HBA_Count> (402)
0

>  <HBD_Count> (402)
0

>  <Num_RotatableBonds> (402)
9

$$$$
APRISO (mesalamine).cdx
csChFnd80/05111810222D

 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> (403)
403

>  <Formula> (403)
C7H7NO3

>  <MolWeight> (403)
153.13538

>  <Item Name> (403)
Mesalamine (Lialda)

>  <Catalog Number> (403)
S1681

>  <Synonyms> (403)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa

>  <Target> (403)
I¦ÊB/IKK

>  <Form> (403)
Free Base

>  <URL> (403)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

>  <CAS Number> (403)
89-57-6

>  <ALogP> (403)
0.471

>  <HBA_Count> (403)
1

>  <HBD_Count> (403)
2

>  <Num_RotatableBonds> (403)
1

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/05111810222D

 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> (404)
404

>  <Formula> (404)
C20H30BrNO3

>  <MolWeight> (404)
412.3611

>  <Item Name> (404)
Ipratropium bromide

>  <Catalog Number> (404)
S1683

>  <Synonyms> (404)
Atrovent, Apovent, Aerovent

>  <Target> (404)
AChR

>  <Form> (404)
Bromide

>  <URL> (404)
http://www.selleckchem.com/products/Ipratropium-bromide.html

>  <CAS Number> (404)
22254-24-6

>  <ALogP> (404)
-1.326

>  <HBA_Count> (404)
2

>  <HBD_Count> (404)
1

>  <Num_RotatableBonds> (404)
6

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/05111810222D

 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> (405)
405

>  <Formula> (405)
C22H28O5

>  <MolWeight> (405)
372.45472

>  <Item Name> (405)
Betapar (Meprednisone)

>  <Catalog Number> (405)
S1689

>  <Synonyms> (405)
Betanisona

>  <Target> (405)
Glucocorticoid Receptor

>  <Form> (405)
Free Base

>  <URL> (405)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

>  <CAS Number> (405)
1247-42-3

>  <ALogP> (405)
1.536

>  <HBA_Count> (405)
3

>  <HBD_Count> (405)
1

>  <Num_RotatableBonds> (405)
2

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/05111810222D

 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
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  6  1  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
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 13 14  1  0  0  0  0
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 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
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 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
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 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> (406)
406

>  <Formula> (406)
C27H37FO6

>  <MolWeight> (406)
476.5774832

>  <Item Name> (406)
Betamethasone valerate (Betnovate)

>  <Catalog Number> (406)
S1690

>  <Synonyms> (406)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (406)
Glucocorticoid Receptor

>  <Form> (406)
Free Base

>  <URL> (406)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

>  <CAS Number> (406)
2152-44-5

>  <ALogP> (406)
3.666

>  <HBA_Count> (406)
4

>  <HBD_Count> (406)
2

>  <Num_RotatableBonds> (406)
7

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/05111810222D

 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> (407)
407

>  <Formula> (407)
C19H24N2O2

>  <MolWeight> (407)
312.40606

>  <Item Name> (407)
Praziquantel (Biltricide)

>  <Catalog Number> (407)
S1691

>  <Synonyms> (407)
Droncit

>  <Target> (407)
Antifection

>  <Form> (407)
Free Base

>  <URL> (407)
http://www.selleckchem.com/products/Praziquantel(Biltricide).html

>  <CAS Number> (407)
55268-74-1

>  <ALogP> (407)
2.477

>  <HBA_Count> (407)
2

>  <HBD_Count> (407)
0

>  <Num_RotatableBonds> (407)
1

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/05111810222D

 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> (408)
408

>  <Formula> (408)
C6H14O6S2

>  <MolWeight> (408)
246.30176

>  <Item Name> (408)
Busulfan (Myleran, Busulfex)

>  <Catalog Number> (408)
S1692

>  <Synonyms> (408)
Myleran, Busulfex

>  <Target> (408)
NULL

>  <Form> (408)
Free Base

>  <URL> (408)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

>  <CAS Number> (408)
55-98-1

>  <ALogP> (408)
-0.289

>  <HBA_Count> (408)
2

>  <HBD_Count> (408)
0

>  <Num_RotatableBonds> (408)
7

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/05111810222D

 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> (409)
409

>  <Formula> (409)
C15H12N2O

>  <MolWeight> (409)
236.26858

>  <Item Name> (409)
Carbamazepine (Carbatrol)

>  <Catalog Number> (409)
S1693

>  <Synonyms> (409)
Equetro, Tegretol, Biston

>  <Target> (409)
Autophagy,Sodium Channel

>  <Form> (409)
Free Base

>  <URL> (409)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

>  <CAS Number> (409)
298-46-4

>  <ALogP> (409)
2.679

>  <HBA_Count> (409)
1

>  <HBD_Count> (409)
1

>  <Num_RotatableBonds> (409)
0

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/05111810222D

 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> (410)
410

>  <Formula> (410)
C21H30O5

>  <MolWeight> (410)
362.4599

>  <Item Name> (410)
Hydrocortisone (Cortisol)

>  <Catalog Number> (410)
S1696

>  <Synonyms> (410)
Cortisol

>  <Target> (410)
Glucocorticoid Receptor

>  <Form> (410)
Free Base

>  <URL> (410)
http://www.selleckchem.com/products/Hydrocortisone.html

>  <CAS Number> (410)
50-23-7

>  <ALogP> (410)
1.283

>  <HBA_Count> (410)
2

>  <HBD_Count> (410)
2

>  <Num_RotatableBonds> (410)
2

$$$$
DESOWEN (desonide).cdx
csChFnd80/05111810222D

 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
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  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> (411)
411

>  <Formula> (411)
C24H32O6

>  <MolWeight> (411)
416.50728

>  <Item Name> (411)
Desonide

>  <Catalog Number> (411)
S1701

>  <Synonyms> (411)
Locapred, Topifug, Tridesilon

>  <Target> (411)
Glucocorticoid Receptor

>  <Form> (411)
Free Base

>  <URL> (411)
http://www.selleckchem.com/products/Desonide.html

>  <CAS Number> (411)
638-94-8

>  <ALogP> (411)
1.028

>  <HBA_Count> (411)
4

>  <HBD_Count> (411)
2

>  <Num_RotatableBonds> (411)
2

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/05111810222D

 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> (412)
412

>  <Formula> (412)
C10H12N4O3

>  <MolWeight> (412)
236.22728

>  <Item Name> (412)
Didanosine (Videx)

>  <Catalog Number> (412)
S1702

>  <Synonyms> (412)
Videx EC

>  <Target> (412)
NULL

>  <Form> (412)
Free Base

>  <URL> (412)
http://www.selleckchem.com/products/Didanosine(Videx).html

>  <CAS Number> (412)
69655-05-6

>  <ALogP> (412)
-0.844

>  <HBA_Count> (412)
4

>  <HBD_Count> (412)
2

>  <Num_RotatableBonds> (412)
2

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/05111810222D

 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> (413)
413

>  <Formula> (413)
C16H31NaO4

>  <MolWeight> (413)
310.40471

>  <Item Name> (413)
Divalproex sodium

>  <Catalog Number> (413)
S1703

>  <Synonyms> (413)
Depakote, Epival

>  <Target> (413)
HDAC

>  <Form> (413)
Sodium Salt

>  <URL> (413)
http://www.selleckchem.com/products/Divalproex-sodium.html

>  <CAS Number> (413)
76584-70-8

>  <ALogP> (413)
4.025

>  <HBA_Count> (413)
1

>  <HBD_Count> (413)
0

>  <Num_RotatableBonds> (413)
10

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/05111810222D

 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> (414)
414

>  <Formula> (414)
C21H30O2

>  <MolWeight> (414)
314.4617

>  <Item Name> (414)
Progesterone (Prometrium)

>  <Catalog Number> (414)
S1705

>  <Synonyms> (414)
Prometrium, Agolutin, Corlutin

>  <Target> (414)
Estrogen/progestogen Receptor

>  <Form> (414)
Free Base

>  <URL> (414)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

>  <CAS Number> (414)
57-83-0

>  <ALogP> (414)
3.86

>  <HBA_Count> (414)
2

>  <HBD_Count> (414)
0

>  <Num_RotatableBonds> (414)
1

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/05111810222D

 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> (415)
415

>  <Formula> (415)
C8H11N3O3S

>  <MolWeight> (415)
229.25624

>  <Item Name> (415)
Lamivudine (Epivir)

>  <Catalog Number> (415)
S1706

>  <Synonyms> (415)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV

>  <Target> (415)
Reverse Transcriptase

>  <Form> (415)
Free Base

>  <URL> (415)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

>  <CAS Number> (415)
134678-17-4

>  <ALogP> (415)
-0.59

>  <HBA_Count> (415)
3

>  <HBD_Count> (415)
2

>  <Num_RotatableBonds> (415)
2

$$$$
ESIDRIX (hydrochlorothiazide).cdx
csChFnd80/05111810222D

 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> (416)
416

>  <Formula> (416)
C7H8ClN3O4S2

>  <MolWeight> (416)
297.73912

>  <Item Name> (416)
Hydrochlorothiazide

>  <Catalog Number> (416)
S1708

>  <Synonyms> (416)
Aquazide H,Carozide,Diaqua,Esidrix,Ezide,HydroPar,HydroDIURIL,Hydrocot,Hydrokraft,Loqua,Oretic

>  <Target> (416)
Others

>  <Form> (416)
Free Base

>  <URL> (416)
http://www.selleckchem.com/products/Hydrochlorothiazide.html

>  <CAS Number> (416)
58-93-5

>  <ALogP> (416)
-0.28

>  <HBA_Count> (416)
4

>  <HBD_Count> (416)
3

>  <Num_RotatableBonds> (416)
1

$$$$
estradiol.cdx
csChFnd80/05111810222D

 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> (417)
417

>  <Formula> (417)
C18H24O2

>  <MolWeight> (417)
272.38196

>  <Item Name> (417)
Estradiol

>  <Catalog Number> (417)
S1709

>  <Synonyms> (417)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol

>  <Target> (417)
Estrogen/progestogen Receptor

>  <Form> (417)
Free Base

>  <URL> (417)
http://www.selleckchem.com/products/Estradiol.html

>  <CAS Number> (417)
50-28-2

>  <ALogP> (417)
3.838

>  <HBA_Count> (417)
0

>  <HBD_Count> (417)
2

>  <Num_RotatableBonds> (417)
0

$$$$
EXJADE (deferasirox).cdx
csChFnd80/05111810222D

 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
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    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  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 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
 15 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 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (418)
418

>  <Formula> (418)
C21H15N3O4

>  <MolWeight> (418)
373.3615

>  <Item Name> (418)
Deferasirox (Exjade)

>  <Catalog Number> (418)
S1712

>  <Synonyms> (418)
Exjade, ICL-670, ICL-670A, CGP-72670

>  <Target> (418)
P450 (e.g. CYP17)

>  <Form> (418)
Free Base

>  <URL> (418)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

>  <CAS Number> (418)
201530-41-8

>  <ALogP> (418)
4.063

>  <HBA_Count> (418)
3

>  <HBD_Count> (418)
2

>  <Num_RotatableBonds> (418)
4

$$$$
DCC-2036.cdx
csChFnd80/05111810222D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  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
 28 31  1  0  0  0  0
 24 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
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 38 39  2  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
M  END
>  <Mol_ID> (419)
419

>  <Formula> (419)
C30H28FN7O3

>  <MolWeight> (419)
553.5868232

>  <Item Name> (419)
DCC-2036 (Rebastinib)

>  <Catalog Number> (419)
S2634

>  <Synonyms> (419)
N/A

>  <Target> (419)
Bcr-Abl

>  <Form> (419)
Free Base

>  <URL> (419)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (419)
1020172-07-9

>  <ALogP> (419)
5.14

>  <HBA_Count> (419)
6

>  <HBD_Count> (419)
3

>  <Num_RotatableBonds> (419)
7

$$$$
FELDENE (piroxicam).cdx
csChFnd80/05111810222D

 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
    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    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  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
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C15H13N3O4S

>  <MolWeight> (420)
331.34642

>  <Item Name> (420)
Piroxicam (Feldene)

>  <Catalog Number> (420)
S1713

>  <Synonyms> (420)
Roxam

>  <Target> (420)
COX

>  <Form> (420)
Free Base

>  <URL> (420)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

>  <CAS Number> (420)
36322-90-4

>  <ALogP> (420)
0.501

>  <HBA_Count> (420)
4

>  <HBD_Count> (420)
2

>  <Num_RotatableBonds> (420)
2

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/05111810222D

 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
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    4.8413    4.8951    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
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   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
  7 18  2  0  0  0  0
  7 19  2  0  0  0  0
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 20 21  1  0  0  0  0
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 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> (421)
421

>  <Formula> (421)
C21H27N5O4S

>  <MolWeight> (421)
445.53518

>  <Item Name> (421)
Glipizide (Glucotrol)

>  <Catalog Number> (421)
S1715

>  <Synonyms> (421)
Glucotrol XL

>  <Target> (421)
Others

>  <Form> (421)
Free Base

>  <URL> (421)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

>  <CAS Number> (421)
29094-61-9

>  <ALogP> (421)
1.902

>  <HBA_Count> (421)
6

>  <HBD_Count> (421)
3

>  <Num_RotatableBonds> (421)
7

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/05111810222D

 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
   14.5156    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.7238    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  2  0  0  0  0
 15 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
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C23H28ClN3O5S

>  <MolWeight> (422)
494.00352

>  <Item Name> (422)
Glyburide (Glibenclamide)

>  <Catalog Number> (422)
S1716

>  <Synonyms> (422)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide

>  <Target> (422)
Potassium Channel

>  <Form> (422)
Free Base

>  <URL> (422)
http://www.selleckchem.com/products/Glyburide(Diabeta).html

>  <CAS Number> (422)
10238-21-8

>  <ALogP> (422)
4.14

>  <HBA_Count> (422)
5

>  <HBD_Count> (422)
3

>  <Num_RotatableBonds> (422)
8

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/05111810222D

 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
    4.5793    9.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    5.8351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    7.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    4.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725    6.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0873    5.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    7.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    0.3577    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  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
  6 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 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
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (423)
423

>  <Formula> (423)
C20H32N5O8P

>  <MolWeight> (423)
501.470541

>  <Item Name> (423)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Catalog Number> (423)
S1718

>  <Synonyms> (423)
Bis-POM PMEA, Preveon, Hepsera

>  <Target> (423)
Reverse Transcriptase

>  <Form> (423)
Free Base

>  <URL> (423)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

>  <CAS Number> (423)
142340-99-6

>  <ALogP> (423)
1.666

>  <HBA_Count> (423)
10

>  <HBD_Count> (423)
1

>  <Num_RotatableBonds> (423)
15

$$$$
HIVID (zalcitabine).cdx
csChFnd80/05111810222D

 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
    4.5576    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7347    3.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7527    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6527    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  4  7  1  1  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (424)
424

>  <Formula> (424)
C9H13N3O3

>  <MolWeight> (424)
211.21782

>  <Item Name> (424)
Zalcitabine

>  <Catalog Number> (424)
S1719

>  <Synonyms> (424)
Hivid, Dideoxycytidine

>  <Target> (424)
Reverse Transcriptase

>  <Form> (424)
Free Base

>  <URL> (424)
http://www.selleckchem.com/products/Zalcitabine.html

>  <CAS Number> (424)
7481-89-2

>  <ALogP> (424)
-0.991

>  <HBA_Count> (424)
3

>  <HBD_Count> (424)
2

>  <Num_RotatableBonds> (424)
2

$$$$
IMURAN (azathioprine).cdx
csChFnd80/05111810222D

 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
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  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> (425)
425

>  <Formula> (425)
C9H7N7O2S

>  <MolWeight> (425)
277.26258

>  <Item Name> (425)
Azathioprine (Azasan, Imuran)

>  <Catalog Number> (425)
S1721

>  <Synonyms> (425)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084

>  <Target> (425)
Rho

>  <Form> (425)
Free Base

>  <URL> (425)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

>  <CAS Number> (425)
446-86-6

>  <ALogP> (425)
1.071

>  <HBA_Count> (425)
4

>  <HBD_Count> (425)
1

>  <Num_RotatableBonds> (425)
3

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/05111810222D

 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
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    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
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    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 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
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 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
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M  END
>  <Mol_ID> (426)
426

>  <Formula> (426)
C19H16ClNO4

>  <MolWeight> (426)
357.78764

>  <Item Name> (426)
Indomethacin (Indocid, Indocin)

>  <Catalog Number> (426)
S1723

>  <Synonyms> (426)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (426)
COX

>  <Form> (426)
Free Base

>  <URL> (426)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

>  <CAS Number> (426)
53-86-1

>  <ALogP> (426)
4.235

>  <HBA_Count> (426)
3

>  <HBD_Count> (426)
0

>  <Num_RotatableBonds> (426)
4

$$$$
Levonorgestrel.cdx
csChFnd80/05111810222D

 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  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
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    7.4162    1.4125    0.0000 H   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
    6.4263    6.5774    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
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (427)
427

>  <Formula> (427)
C21H28O2

>  <MolWeight> (427)
312.44582

>  <Item Name> (427)
Levonorgestrel (Levonelle)

>  <Catalog Number> (427)
S1727

>  <Synonyms> (427)
Levonelle, D-Norgestrel, Levonova

>  <Target> (427)
Estrogen/progestogen Receptor

>  <Form> (427)
Free Base

>  <URL> (427)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

>  <CAS Number> (427)
797-63-7

>  <ALogP> (427)
4.771

>  <HBA_Count> (427)
1

>  <HBD_Count> (427)
0

>  <Num_RotatableBonds> (427)
1

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/05111810222D

 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
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 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
    3.6458    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
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   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> (428)
428

>  <Formula> (428)
C15H22O3

>  <MolWeight> (428)
250.33338

>  <Item Name> (428)
Gemfibrozil (Lopid)

>  <Catalog Number> (428)
S1729

>  <Synonyms> (428)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (428)
PPAR

>  <Form> (428)
Free Base

>  <URL> (428)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

>  <CAS Number> (428)
25812-30-0

>  <ALogP> (428)
4.172

>  <HBA_Count> (428)
2

>  <HBD_Count> (428)
0

>  <Num_RotatableBonds> (428)
6

$$$$
LOZOL (indapamide).cdx
csChFnd80/05111810222D

 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
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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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 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  1  0  0  0  0
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 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> (429)
429

>  <Formula> (429)
C16H16ClN3O3S

>  <MolWeight> (429)
365.83454

>  <Item Name> (429)
Indapamide (Lozol)

>  <Catalog Number> (429)
S1730

>  <Synonyms> (429)
Arifon, Fludex, Noranat, Veroxil, Tertensif

>  <Target> (429)
Others

>  <Form> (429)
Free Base

>  <URL> (429)
http://www.selleckchem.com/products/Indapamide(Lozol).html

>  <CAS Number> (429)
26807-65-8

>  <ALogP> (429)
2.664

>  <HBA_Count> (429)
3

>  <HBD_Count> (429)
2

>  <Num_RotatableBonds> (429)
3

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/05111810222D

 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
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    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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    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
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  2  3  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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> (430)
430

>  <Formula> (430)
C22H30O5

>  <MolWeight> (430)
374.4706

>  <Item Name> (430)
Methylprednisolone

>  <Catalog Number> (430)
S1733

>  <Synonyms> (430)
Medrol, Solu-Medrol, Medrone

>  <Target> (430)
Glucocorticoid Receptor

>  <Form> (430)
Free Base

>  <URL> (430)
http://www.selleckchem.com/products/Methylprednisolone.html

>  <CAS Number> (430)
83-43-2

>  <ALogP> (430)
1.512

>  <HBA_Count> (430)
2

>  <HBD_Count> (430)
2

>  <Num_RotatableBonds> (430)
2

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/05111810222D

 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> (431)
431

>  <Formula> (431)
C14H13N3O4S2

>  <MolWeight> (431)
351.40072

>  <Item Name> (431)
Meloxicam (Mobic)

>  <Catalog Number> (431)
S1734

>  <Synonyms> (431)
Metacam, Parocin

>  <Target> (431)
COX

>  <Form> (431)
Free Base

>  <URL> (431)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

>  <CAS Number> (431)
71125-38-7

>  <ALogP> (431)
0.255

>  <HBA_Count> (431)
4

>  <HBD_Count> (431)
2

>  <Num_RotatableBonds> (431)
2

$$$$
Mesna.cdx
csChFnd80/05111810222D

  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> (432)
432

>  <Formula> (432)
C2H5NaO3S2

>  <MolWeight> (432)
164.17907

>  <Item Name> (432)
Mesna (Uromitexan, Mesnex)

>  <Catalog Number> (432)
S1735

>  <Synonyms> (432)
Uromitexan, Mesnex

>  <Target> (432)
Others

>  <Form> (432)
Sodium Salt

>  <URL> (432)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

>  <CAS Number> (432)
19767-45-4

>  <ALogP> (432)
-2.227

>  <HBA_Count> (432)
0

>  <HBD_Count> (432)
0

>  <Num_RotatableBonds> (432)
2

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/05111810222D

 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> (433)
433

>  <Formula> (433)
C11H15NO5

>  <MolWeight> (433)
241.2405

>  <Item Name> (433)
Methocarbamol (Robaxin)

>  <Catalog Number> (433)
S1736

>  <Synonyms> (433)
Robaxin

>  <Target> (433)
Carbonic Anhydrase

>  <Form> (433)
Free Base

>  <URL> (433)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

>  <CAS Number> (433)
532-03-6

>  <ALogP> (433)
0.916

>  <HBA_Count> (433)
4

>  <HBD_Count> (433)
2

>  <Num_RotatableBonds> (433)
7

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/05111810222D

 39 44  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    1.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    3.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0113    4.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4063    3.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6253    5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    5.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    5.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7555    7.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029    7.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7839    9.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012    9.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    8.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6650   10.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1633   11.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7805   11.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.4905    2.8077    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
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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  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
 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 21  1  0  0  0  0
 18 26  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  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 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
 30 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <Mol_ID> (434)
434

>  <Formula> (434)
C33H30N4O2

>  <MolWeight> (434)
514.6169

>  <Item Name> (434)
Telmisartan (Micardis)

>  <Catalog Number> (434)
S1738

>  <Synonyms> (434)
Targit

>  <Target> (434)
RAAS

>  <Form> (434)
Free Base

>  <URL> (434)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

>  <CAS Number> (434)
144701-48-4

>  <ALogP> (434)
7.799

>  <HBA_Count> (434)
3

>  <HBD_Count> (434)
0

>  <Num_RotatableBonds> (434)
7

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/05111810222D

 14 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756    2.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2388    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599    4.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5450    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    5.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    6.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  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  6  2  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
M  END
>  <Mol_ID> (435)
435

>  <Formula> (435)
C10H7N3S

>  <MolWeight> (435)
201.24768

>  <Item Name> (435)
Thiabendazole

>  <Catalog Number> (435)
S1739

>  <Synonyms> (435)
Mintezol, Equizole

>  <Target> (435)
P450 (e.g. CYP17)

>  <Form> (435)
Free Base

>  <URL> (435)
http://www.selleckchem.com/products/Thiabendazole.html

>  <CAS Number> (435)
148-79-8

>  <ALogP> (435)
2.154

>  <HBA_Count> (435)
2

>  <HBD_Count> (435)
1

>  <Num_RotatableBonds> (435)
1

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/05111810222D

 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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  4  2  0  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 11  1  0  0  0  0
  9 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (436)
436

>  <Formula> (436)
C10H14O4

>  <MolWeight> (436)
198.21576

>  <Item Name> (436)
Guaifenesin (Guaiphenesin)

>  <Catalog Number> (436)
S1740

>  <Synonyms> (436)
Guaiphenesin, Glyceryl guaiacolate

>  <Target> (436)
Others

>  <Form> (436)
Free Base

>  <URL> (436)
http://www.selleckchem.com/products/Guaifenesin(Guaiphenesin).html

>  <CAS Number> (436)
93-14-1

>  <ALogP> (436)
0.747

>  <HBA_Count> (436)
2

>  <HBD_Count> (436)
2

>  <Num_RotatableBonds> (436)
5

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/05111810222D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9370    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    5.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    5.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    3.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    4.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    2.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    2.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    6.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    6.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  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  4  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 12 17  1  0  0  0  0
  6 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
>  <Mol_ID> (437)
437

>  <Formula> (437)
C15H14N4O

>  <MolWeight> (437)
266.29786

>  <Item Name> (437)
Nevirapine (Viramune)

>  <Catalog Number> (437)
S1742

>  <Synonyms> (437)
Viramune, BI-RG 587

>  <Target> (437)
Reverse Transcriptase

>  <Form> (437)
Free Base

>  <URL> (437)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

>  <CAS Number> (437)
129618-40-2

>  <ALogP> (437)
2.293

>  <HBA_Count> (437)
3

>  <HBD_Count> (437)
1

>  <Num_RotatableBonds> (437)
1

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/05111810222D

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.4171    0.0000 N   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
    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
    8.4955    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.4955    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2098    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
  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  7  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  1 17  1  0  0  0  0
  4 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
 18 24  2  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 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> (438)
438

>  <Formula> (438)
C21H26N2O7

>  <MolWeight> (438)
418.44034

>  <Item Name> (438)
Nimodipine (Nimotop)

>  <Catalog Number> (438)
S1747

>  <Synonyms> (438)
Nimotop

>  <Target> (438)
Autophagy,Calcium Channel

>  <Form> (438)
Free Base

>  <URL> (438)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

>  <CAS Number> (438)
66085-59-4

>  <ALogP> (438)
2.361

>  <HBA_Count> (438)
5

>  <HBD_Count> (438)
1

>  <Num_RotatableBonds> (438)
10

$$$$
Pitavastatin calcium.cdx
csChFnd80/05111810222D

 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
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 11 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
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  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
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 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 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (439)
439

>  <Formula> (439)
C50H46CaF2N2O8

>  <MolWeight> (439)
880.9836464

>  <Item Name> (439)
Pitavastatin calcium (Livalo)

>  <Catalog Number> (439)
S1759

>  <Synonyms> (439)
Livalo

>  <Target> (439)
HMG-CoA Reductase

>  <Form> (439)
Calcium salt

>  <URL> (439)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

>  <CAS Number> (439)
147526-32-7

>  <ALogP> (439)
4.96

>  <HBA_Count> (439)
2

>  <HBD_Count> (439)
4

>  <Num_RotatableBonds> (439)
16

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/05111810222D

  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> (440)
440

>  <Formula> (440)
C5H5N3O

>  <MolWeight> (440)
123.1127

>  <Item Name> (440)
Pyrazinamide (Pyrazinoic acid amide)

>  <Catalog Number> (440)
S1762

>  <Synonyms> (440)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat

>  <Target> (440)
Antifection

>  <Form> (440)
Free Base

>  <URL> (440)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

>  <CAS Number> (440)
98-96-4

>  <ALogP> (440)
-1.041

>  <HBA_Count> (440)
3

>  <HBD_Count> (440)
1

>  <Num_RotatableBonds> (440)
1

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/05111810222D

 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
    1.8726   11.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607   12.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   14.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   10.4018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    9.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    9.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324   11.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   12.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    7.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    7.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997    8.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   11.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    9.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283   11.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271   12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246   12.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196   11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208   12.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109   12.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511   13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470   13.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872   14.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476    5.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    4.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    3.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    2.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9607    3.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491    5.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726    1.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   -0.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292    2.1701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0269    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4274    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0246    3.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5196    2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2208    3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6109    3.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3511    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470    4.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4872    5.6652    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
  5  7  2  0  0  0  0
  2  8  2  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
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  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
 18 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 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
 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> (441)
441

>  <Formula> (441)
C46H54N6O8S2

>  <MolWeight> (441)
883.08636

>  <Item Name> (441)
Quetiapine fumarate (Seroquel)

>  <Catalog Number> (441)
S1763

>  <Synonyms> (441)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR

>  <Target> (441)
Dopamine Receptor

>  <Form> (441)
Fumarate

>  <URL> (441)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

>  <CAS Number> (441)
111974-72-2

>  <ALogP> (441)
-0.718

>  <HBA_Count> (441)
6

>  <HBD_Count> (441)
2

>  <Num_RotatableBonds> (441)
14

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/05111810222D

 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> (442)
442

>  <Formula> (442)
C25H28N6O7S3

>  <MolWeight> (442)
620.72082

>  <Item Name> (442)
Cefditoren pivoxil

>  <Catalog Number> (442)
S1768

>  <Synonyms> (442)
Spectracef , Meiact

>  <Target> (442)
5-alpha Reductase

>  <Form> (442)
Free Base

>  <URL> (442)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

>  <CAS Number> (442)
117467-28-4

>  <ALogP> (442)
1.926

>  <HBA_Count> (442)
10

>  <HBD_Count> (442)
2

>  <Num_RotatableBonds> (442)
12

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/05111810222D

 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> (443)
443

>  <Formula> (443)
C34H36MgN6O6S2

>  <MolWeight> (443)
713.12124

>  <Item Name> (443)
Esomeprazole magnesium

>  <Catalog Number> (443)
S1743

>  <Synonyms> (443)
N/A

>  <Target> (443)
Proton Pump

>  <Form> (443)
Magnesium salt

>  <URL> (443)
http://www.selleckchem.com/products/Esomeprazole-magnesium(Nexium).html

>  <CAS Number> (443)
161973-10-0

>  <ALogP> (443)
6.1

>  <HBA_Count> (443)
10

>  <HBD_Count> (443)
0

>  <Num_RotatableBonds> (443)
10

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/05111810222D

 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> (444)
444

>  <Formula> (444)
C10H10N4O2S

>  <MolWeight> (444)
250.277

>  <Item Name> (444)
Sulfadiazine

>  <Catalog Number> (444)
S1770

>  <Synonyms> (444)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (444)
Antifection

>  <Form> (444)
Free Base

>  <URL> (444)
http://www.selleckchem.com/products/Sulfadiazine.html

>  <CAS Number> (444)
68-35-9

>  <ALogP> (444)
0.313

>  <HBA_Count> (444)
4

>  <HBD_Count> (444)
2

>  <Num_RotatableBonds> (444)
3

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/05111810222D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (445)
445

>  <Formula> (445)
C18H18ClNS

>  <MolWeight> (445)
315.86022

>  <Item Name> (445)
Chlorprothixene

>  <Catalog Number> (445)
S1771

>  <Synonyms> (445)
Cloxan, Taractan, Truxal

>  <Target> (445)
Dopamine Receptor

>  <Form> (445)
Free Base

>  <URL> (445)
http://www.selleckchem.com/products/Chlorprothixene.html

>  <CAS Number> (445)
113-59-7

>  <ALogP> (445)
5.123

>  <HBA_Count> (445)
0

>  <HBD_Count> (445)
0

>  <Num_RotatableBonds> (445)
3

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/05111810222D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    1.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1163    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  2 18  1  0  0  0  0
  6 19  2  0  0  0  0
  3 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 10 23  2  0  0  0  0
 14 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  1  0  0  0
  5 31  1  6  0  0  0
  4 32  1  6  0  0  0
  7 33  1  6  0  0  0
  8 34  1  6  0  0  0
 11 35  1  6  0  0  0
M  END
>  <Mol_ID> (446)
446

>  <Formula> (446)
C22H24N2O9

>  <MolWeight> (446)
460.43396

>  <Item Name> (446)
Oxytetracycline (Terramycin)

>  <Catalog Number> (446)
S1773

>  <Synonyms> (446)
Terramycin, Liquamycin

>  <Target> (446)
NULL

>  <Form> (446)
Free Base

>  <URL> (446)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

>  <CAS Number> (446)
79-57-2

>  <ALogP> (446)
-1.904

>  <HBA_Count> (446)
3

>  <HBD_Count> (446)
5

>  <Num_RotatableBonds> (446)
2

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/05111810222D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (447)
447

>  <Formula> (447)
C8H10N2S

>  <MolWeight> (447)
166.2434

>  <Item Name> (447)
Ethionamide

>  <Catalog Number> (447)
S1777

>  <Synonyms> (447)
2-ethylthioisonicotinamide, Trecator SC, Amidazine

>  <Target> (447)
Antifection

>  <Form> (447)
Free Base

>  <URL> (447)
http://www.selleckchem.com/products/Ethionamide.html

>  <CAS Number> (447)
536-33-4

>  <ALogP> (447)
1.498

>  <HBA_Count> (447)
1

>  <HBD_Count> (447)
1

>  <Num_RotatableBonds> (447)
2

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/05111810222D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (448)
448

>  <Formula> (448)
C10H11F3N2O5

>  <MolWeight> (448)
296.1999496

>  <Item Name> (448)
Trifluridine (Viroptic)

>  <Catalog Number> (448)
S1778

>  <Synonyms> (448)
Viroptic, Trifluorothymidine

>  <Target> (448)
NULL

>  <Form> (448)
Free Base

>  <URL> (448)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

>  <CAS Number> (448)
70-00-8

>  <ALogP> (448)
-0.782

>  <HBA_Count> (448)
3

>  <HBD_Count> (448)
3

>  <Num_RotatableBonds> (448)
3

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/05111810222D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C8H12N4O5

>  <MolWeight> (449)
244.20468

>  <Item Name> (449)
Azacitidine (Vidaza)

>  <Catalog Number> (449)
S1782

>  <Synonyms> (449)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (449)
DNA/RNA Synthesis

>  <Form> (449)
Free Base

>  <URL> (449)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

>  <CAS Number> (449)
320-67-2

>  <ALogP> (449)
-2.505

>  <HBA_Count> (449)
4

>  <HBD_Count> (449)
4

>  <Num_RotatableBonds> (449)
2

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/05111810222D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5190    5.6872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190    7.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1875    7.5199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3646    6.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    7.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917    9.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  6  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (450)
450

>  <Formula> (450)
C10H13N5O4

>  <MolWeight> (450)
267.24132

>  <Item Name> (450)
Vidarabine (Vira-A)

>  <Catalog Number> (450)
S1784

>  <Synonyms> (450)
Vira-A

>  <Target> (450)
5-alpha Reductase

>  <Form> (450)
Free Base

>  <URL> (450)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

>  <CAS Number> (450)
5536-17-4

>  <ALogP> (450)
-1.881

>  <HBA_Count> (450)
4

>  <HBD_Count> (450)
4

>  <Num_RotatableBonds> (450)
2

$$$$
VUMON (teniposide).cdx
csChFnd80/05111810222D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
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 10  3  1  0  0  0  0
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 20 21  1  0  0  0  0
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 30 34  1  6  0  0  0
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 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
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 44 40  1  0  0  0  0
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 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (451)
451

>  <Formula> (451)
C32H32O13S

>  <MolWeight> (451)
656.65368

>  <Item Name> (451)
Teniposide (Vumon)

>  <Catalog Number> (451)
S1787

>  <Synonyms> (451)
Vumon, VM-26, Vehem, NSC 122819

>  <Target> (451)
Topoisomerase

>  <Form> (451)
Free Base

>  <URL> (451)
http://www.selleckchem.com/products/Teniposide(Vumon).html

>  <CAS Number> (451)
29767-20-2

>  <ALogP> (451)
2.516

>  <HBA_Count> (451)
10

>  <HBD_Count> (451)
3

>  <Num_RotatableBonds> (451)
6

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/05111810222D

 57 62  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    8.5259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.9259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.6259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.6259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    8.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.4259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291    5.7283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4291    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    2.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    6.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126    5.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.2332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0492    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    2.2613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3857    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1322    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  3  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  2  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  3 13  1  6  0  0  0
  8 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 20  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 25 36  1  6  0  0  0
 26 37  1  6  0  0  0
 37 38  1  0  0  0  0
  6 39  1  1  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 33 42  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 41 44  1  6  0  0  0
 24 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
  2 49  1  1  0  0  0
 21 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 22  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 52  1  0  0  0  0
 54 57  1  0  0  0  0
M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C43H51N3O11

>  <MolWeight> (452)
785.87854

>  <Item Name> (452)
Rifaximin (Xifaxan)

>  <Catalog Number> (452)
S1790

>  <Synonyms> (452)
Rifacol, Fatroximin

>  <Target> (452)
DNA/RNA Synthesis

>  <Form> (452)
Free Base

>  <URL> (452)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

>  <CAS Number> (452)
80621-81-4

>  <ALogP> (452)
4.805

>  <HBA_Count> (452)
8

>  <HBD_Count> (452)
5

>  <Num_RotatableBonds> (452)
3

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/05111810222D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  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
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    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
    7.2578    4.1951    0.0000 C   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
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 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
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (453)
453

>  <Formula> (453)
C25H38O5

>  <MolWeight> (453)
418.56622

>  <Item Name> (453)
Simvastatin (Zocor)

>  <Catalog Number> (453)
S1792

>  <Synonyms> (453)
Simlup, Simcard, Simvacor, Simvoget, Zorced

>  <Target> (453)
HMG-CoA Reductase

>  <Form> (453)
Free Base

>  <URL> (453)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

>  <CAS Number> (453)
79902-63-9

>  <ALogP> (453)
4.634

>  <HBA_Count> (453)
4

>  <HBD_Count> (453)
1

>  <Num_RotatableBonds> (453)
7

$$$$
ALTACE (ramipril).cdx
csChFnd80/05111810222D

 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> (454)
454

>  <Formula> (454)
C23H32N2O5

>  <MolWeight> (454)
416.51058

>  <Item Name> (454)
Ramipril (Altace)

>  <Catalog Number> (454)
S1793

>  <Synonyms> (454)
Tritace

>  <Target> (454)
RAAS

>  <Form> (454)
Free Base

>  <URL> (454)
http://www.selleckchem.com/products/Ramipril(Altace).html

>  <CAS Number> (454)
87333-19-5

>  <ALogP> (454)
0.308

>  <HBA_Count> (454)
4

>  <HBD_Count> (454)
1

>  <Num_RotatableBonds> (454)
10

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/05111810222D

 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> (455)
455

>  <Formula> (455)
C20H21ClO4

>  <MolWeight> (455)
360.83134

>  <Item Name> (455)
Fenofibrate (Tricor, Trilipix)

>  <Catalog Number> (455)
S1794

>  <Synonyms> (455)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide

>  <Target> (455)
NULL

>  <Form> (455)
Free Base

>  <URL> (455)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

>  <CAS Number> (455)
49562-28-9

>  <ALogP> (455)
5.111

>  <HBA_Count> (455)
4

>  <HBD_Count> (455)
0

>  <Num_RotatableBonds> (455)
7

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/05111810222D

 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
   14.3570    0.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (456)
456

>  <Formula> (456)
C13H23ClN4O3S

>  <MolWeight> (456)
350.86472

>  <Item Name> (456)
Ranitidine Hydrochloride

>  <Catalog Number> (456)
S1801

>  <Synonyms> (456)
Azantac

>  <Target> (456)
NULL

>  <Form> (456)
Hydrochloride

>  <URL> (456)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

>  <CAS Number> (456)
66357-59-3

>  <ALogP> (456)
1.421

>  <HBA_Count> (456)
1

>  <HBD_Count> (456)
2

>  <Num_RotatableBonds> (456)
10

$$$$
Acipimox.cdx
csChFnd80/05111810222D

 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> (457)
457

>  <Formula> (457)
C6H6N2O3

>  <MolWeight> (457)
154.12344

>  <Item Name> (457)
Acipimox

>  <Catalog Number> (457)
S1806

>  <Synonyms> (457)
K-9321, Olbemox, Olbetam

>  <Target> (457)
Others

>  <Form> (457)
Free Base

>  <URL> (457)
http://www.selleckchem.com/products/Acipimox.html

>  <CAS Number> (457)
51037-30-0

>  <ALogP> (457)
-0.975

>  <HBA_Count> (457)
2

>  <HBD_Count> (457)
0

>  <Num_RotatableBonds> (457)
1

$$$$
Acyclovir.cdx
csChFnd80/05111810222D

 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> (458)
458

>  <Formula> (458)
C8H11N5O3

>  <MolWeight> (458)
225.20464

>  <Item Name> (458)
Acyclovir (Aciclovir)

>  <Catalog Number> (458)
S1807

>  <Synonyms> (458)
Aciclovir, Acycloguanosine, Zovirax

>  <Target> (458)
Antifection

>  <Form> (458)
Free Base

>  <URL> (458)
http://www.selleckchem.com/products/Acyclovir(Aciclovir).html

>  <CAS Number> (458)
59277-89-3

>  <ALogP> (458)
-1.423

>  <HBA_Count> (458)
4

>  <HBD_Count> (458)
3

>  <Num_RotatableBonds> (458)
4

$$$$
ADALAT (nifedipine).cdx
csChFnd80/05111810222D

 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
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    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> (459)
459

>  <Formula> (459)
C17H18N2O6

>  <MolWeight> (459)
346.33462

>  <Item Name> (459)
Nifedipine (Adalat)

>  <Catalog Number> (459)
S1808

>  <Synonyms> (459)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia

>  <Target> (459)
Calcium Channel

>  <Form> (459)
Free Base

>  <URL> (459)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

>  <CAS Number> (459)
21829-25-4

>  <ALogP> (459)
1.766

>  <HBA_Count> (459)
4

>  <HBD_Count> (459)
1

>  <Num_RotatableBonds> (459)
6

$$$$
Azatadine dimaleate.cdx
csChFnd80/05111810222D

 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
    6.7397    4.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    3.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CFW  26 B_NG_STER 3
M  CFW  33 B_NG_STER 3
M  END
>  <Mol_ID> (460)
460

>  <Formula> (460)
C28H30N2O8

>  <MolWeight> (460)
522.5464

>  <Item Name> (460)
Azatadine maleate

>  <Catalog Number> (460)
S3186

>  <Synonyms> (460)
N/A

>  <Target> (460)
Histamine Receptor

>  <Form> (460)
Maleate

>  <URL> (460)
http://www.selleckchem.com/products/azatadine-dimaleate.html

>  <CAS Number> (460)
3978-86-7

>  <ALogP> (460)
1.128

>  <HBA_Count> (460)
5

>  <HBD_Count> (460)
0

>  <Num_RotatableBonds> (460)
4

$$$$
Baricitinib.cdx
csChFnd80/05111810222D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (461)
461

>  <Formula> (461)
C16H17N7O2S

>  <MolWeight> (461)
371.41688

>  <Item Name> (461)
Baricitinib (LY3009104)

>  <Catalog Number> (461)
S2851

>  <Synonyms> (461)
INCB 28050

>  <Target> (461)
JAK

>  <Form> (461)
Free Base

>  <URL> (461)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

>  <CAS Number> (461)
1187594-09-7

>  <ALogP> (461)
0.36

>  <HBA_Count> (461)
5

>  <HBD_Count> (461)
1

>  <Num_RotatableBonds> (461)
5

$$$$
CTEP.cdx
csChFnd80/05111810222D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (462)
462

>  <Formula> (462)
C19H13ClF3N3O

>  <MolWeight> (462)
391.7742296

>  <Item Name> (462)
CTEP (RO4956371)

>  <Catalog Number> (462)
S2861

>  <Target> (462)
GluR

>  <Form> (462)
Free Base

>  <URL> (462)
http://www.selleckchem.com/products/ctep.html

>  <CAS Number> (462)
871362-31-1

>  <ALogP> (462)
6.286

>  <HBA_Count> (462)
3

>  <HBD_Count> (462)
0

>  <Num_RotatableBonds> (462)
5

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/05111810222D

 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
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 10  4  1  0  0  0  0
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M  END
>  <Mol_ID> (463)
463

>  <Formula> (463)
C9H5Cl2NO

>  <MolWeight> (463)
214.0481

>  <Item Name> (463)
Chloroxine

>  <Catalog Number> (463)
S1839

>  <Synonyms> (463)
Capitrol

>  <Target> (463)
Antifection

>  <Form> (463)
Free Base

>  <URL> (463)
http://www.selleckchem.com/products/Chloroxine.html

>  <CAS Number> (463)
773-76-2

>  <ALogP> (463)
3.103

>  <HBA_Count> (463)
1

>  <HBD_Count> (463)
1

>  <Num_RotatableBonds> (463)
0

$$$$
CEENU (lomustine).cdx
csChFnd80/05111810222D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (464)
464

>  <Formula> (464)
C9H16ClN3O2

>  <MolWeight> (464)
233.69524

>  <Item Name> (464)
Lomustine (CeeNU)

>  <Catalog Number> (464)
S1840

>  <Synonyms> (464)
CCNU

>  <Target> (464)
DNA/RNA Synthesis

>  <Form> (464)
Free Base

>  <URL> (464)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

>  <CAS Number> (464)
13010-47-4

>  <ALogP> (464)
2.394

>  <HBA_Count> (464)
2

>  <HBD_Count> (464)
1

>  <Num_RotatableBonds> (464)
4

$$$$
CHENIX (chenodiol).cdx
csChFnd80/05111810222D

 33 36  0  0  0  0  0  0  0  0999 V2000
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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  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
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (465)
465

>  <Formula> (465)
C24H40O4

>  <MolWeight> (465)
392.572

>  <Item Name> (465)
Chenodeoxycholic acid

>  <Catalog Number> (465)
S1843

>  <Synonyms> (465)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid

>  <Target> (465)
NULL

>  <Form> (465)
Free Base

>  <URL> (465)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

>  <CAS Number> (465)
474-25-9

>  <ALogP> (465)
4.014

>  <HBA_Count> (465)
1

>  <HBD_Count> (465)
2

>  <Num_RotatableBonds> (465)
4

$$$$
cimetidine.cdx
csChFnd80/05111810222D

 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
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    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
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  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
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 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (466)
466

>  <Formula> (466)
C10H16N6S

>  <MolWeight> (466)
252.33924

>  <Item Name> (466)
Cimetidine (Tagamet)

>  <Catalog Number> (466)
S1845

>  <Synonyms> (466)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

>  <Target> (466)
NULL

>  <Form> (466)
Free Base

>  <URL> (466)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

>  <CAS Number> (466)
51481-61-9

>  <ALogP> (466)
0.007

>  <HBA_Count> (466)
2

>  <HBD_Count> (466)
3

>  <Num_RotatableBonds> (466)
7

$$$$
clemastine fumarate.cdx
csChFnd80/05111810222D

 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
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    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
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 12  1  0  0  0  0
  8 17  1  1  0  0  0
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 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
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 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> (467)
467

>  <Formula> (467)
C25H30ClNO5

>  <MolWeight> (467)
459.9624

>  <Item Name> (467)
Clemastine Fumarate

>  <Catalog Number> (467)
S1847

>  <Synonyms> (467)
Tavist, Agasten

>  <Target> (467)
Histamine Receptor

>  <Form> (467)
Fumarate

>  <URL> (467)
http://www.selleckchem.com/products/Clemastine-Fumarate.html

>  <CAS Number> (467)
14976-57-9

>  <ALogP> (467)
1.81

>  <HBA_Count> (467)
3

>  <HBD_Count> (467)
0

>  <Num_RotatableBonds> (467)
8

$$$$
Daidzein.cdx
csChFnd80/05111810222D

 19 21  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    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
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    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (468)
468

>  <Formula> (468)
C15H10O4

>  <MolWeight> (468)
254.2375

>  <Item Name> (468)
Daidzein

>  <Catalog Number> (468)
S1849

>  <Synonyms> (468)
N/A

>  <Target> (468)
Others

>  <Form> (468)
Free Base

>  <URL> (468)
http://www.selleckchem.com/products/Daidzein.html

>  <CAS Number> (468)
486-66-8

>  <ALogP> (468)
2.382

>  <HBA_Count> (468)
2

>  <HBD_Count> (468)
2

>  <Num_RotatableBonds> (468)
1

$$$$
Methylthiouracil.cdx
csChFnd80/05111810222D

  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> (469)
469

>  <Formula> (469)
C5H6N2OS

>  <MolWeight> (469)
142.17894

>  <Item Name> (469)
Methylthiouracil

>  <Catalog Number> (469)
S3138

>  <Synonyms> (469)
N/A

>  <Target> (469)
Others

>  <Form> (469)
Free Base

>  <URL> (469)
http://www.selleckchem.com/products/methylthiouracil.html

>  <CAS Number> (469)
56-04-2

>  <ALogP> (469)
0.595

>  <HBA_Count> (469)
1

>  <HBD_Count> (469)
2

>  <Num_RotatableBonds> (469)
0

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/05111810222D

 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> (470)
470

>  <Formula> (470)
C6H7N3O

>  <MolWeight> (470)
137.13928

>  <Item Name> (470)
Isoniazid (Tubizid)

>  <Catalog Number> (470)
S1937

>  <Synonyms> (470)
Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

>  <Target> (470)
Angiogenesis

>  <Form> (470)
Free Base

>  <URL> (470)
http://www.selleckchem.com/products/Isoniazid(Tubizid).html

>  <CAS Number> (470)
54-85-3

>  <ALogP> (470)
-0.811

>  <HBA_Count> (470)
2

>  <HBD_Count> (470)
2

>  <Num_RotatableBonds> (470)
1

$$$$
LEXXEL (enalapril maleate).cdx
csChFnd80/05111810222D

 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
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    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
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    3.6458    7.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    2.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 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> (471)
471

>  <Formula> (471)
C24H32N2O9

>  <MolWeight> (471)
492.51888

>  <Item Name> (471)
Enalapril maleate (Vasotec)

>  <Catalog Number> (471)
S1941

>  <Synonyms> (471)
Glioten, Renitec

>  <Target> (471)
Opioid Receptor

>  <Form> (471)
Maleate

>  <URL> (471)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

>  <CAS Number> (471)
76095-16-4

>  <ALogP> (471)
-0.502

>  <HBA_Count> (471)
6

>  <HBD_Count> (471)
1

>  <Num_RotatableBonds> (471)
12

$$$$
MENADIONE (menadione).cdx
csChFnd80/05111810222D

 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> (472)
472

>  <Formula> (472)
C11H8O2

>  <MolWeight> (472)
172.18002

>  <Item Name> (472)
Menadione

>  <Catalog Number> (472)
S1949

>  <Synonyms> (472)
Vitamin K3

>  <Target> (472)
DNA/RNA Synthesis,phosphatase

>  <Form> (472)
Free Base

>  <URL> (472)
http://www.selleckchem.com/products/Menadione.html

>  <CAS Number> (472)
58-27-5

>  <ALogP> (472)
2.204

>  <HBA_Count> (472)
2

>  <HBD_Count> (472)
0

>  <Num_RotatableBonds> (472)
0

$$$$
Methoxsalen.cdx
csChFnd80/05111810222D

 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> (473)
473

>  <Formula> (473)
C12H8O4

>  <MolWeight> (473)
216.18952

>  <Item Name> (473)
Methoxsalen (Oxsoralen)

>  <Catalog Number> (473)
S1952

>  <Synonyms> (473)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (473)
P450 (e.g. CYP17)

>  <Form> (473)
Free Base

>  <URL> (473)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

>  <CAS Number> (473)
298-81-7

>  <ALogP> (473)
2.187

>  <HBA_Count> (473)
4

>  <HBD_Count> (473)
0

>  <Num_RotatableBonds> (473)
1

$$$$
Miconazole nitrate.cdx
csChFnd80/05111810222D

 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
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (474)
474

>  <Formula> (474)
C18H15Cl4N3O4

>  <MolWeight> (474)
479.1414

>  <Item Name> (474)
Miconazole nitrate

>  <Catalog Number> (474)
S1956

>  <Synonyms> (474)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (474)
Antifection

>  <Form> (474)
Nitrate

>  <URL> (474)
http://www.selleckchem.com/products/Miconazole-nitrate.html

>  <CAS Number> (474)
22832-87-7

>  <ALogP> (474)
4.387

>  <HBA_Count> (474)
2

>  <HBD_Count> (474)
0

>  <Num_RotatableBonds> (474)
6

$$$$
MYSOLINE (primidone).cdx
csChFnd80/05111810222D

 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> (475)
475

>  <Formula> (475)
C12H14N2O2

>  <MolWeight> (475)
218.25176

>  <Item Name> (475)
Primidone (Mysoline)

>  <Catalog Number> (475)
S1965

>  <Synonyms> (475)
Mysoline, Neurosyn, Mylepsin

>  <Target> (475)
Sodium Channel

>  <Form> (475)
Free Base

>  <URL> (475)
http://www.selleckchem.com/products/Primidone(Mysoline).html

>  <CAS Number> (475)
125-33-7

>  <ALogP> (475)
0.931

>  <HBA_Count> (475)
2

>  <HBD_Count> (475)
2

>  <Num_RotatableBonds> (475)
2

$$$$
Nefiracetam.cdx
csChFnd80/05111810222D

 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
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   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
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (476)
476

>  <Formula> (476)
C14H18N2O2

>  <MolWeight> (476)
246.30492

>  <Item Name> (476)
Nefiracetam (Translon)

>  <Catalog Number> (476)
S1969

>  <Synonyms> (476)
DM 9384, Translon, DZL-221

>  <Target> (476)
GABA Receptor

>  <Form> (476)
Free Base

>  <URL> (476)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

>  <CAS Number> (476)
77191-36-7

>  <ALogP> (476)
1.443

>  <HBA_Count> (476)
2

>  <HBD_Count> (476)
1

>  <Num_RotatableBonds> (476)
3

$$$$
Nicorandil.cdx
csChFnd80/05111810222D

 15 15  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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    2.4249    2.1000    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
    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
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M  END
>  <Mol_ID> (477)
477

>  <Formula> (477)
C8H9N3O4

>  <MolWeight> (477)
211.17476

>  <Item Name> (477)
Nicorandil (Ikorel)

>  <Catalog Number> (477)
S1971

>  <Synonyms> (477)
Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Sigmart

>  <Target> (477)
Potassium Channel

>  <Form> (477)
Free Base

>  <URL> (477)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

>  <CAS Number> (477)
65141-46-0

>  <ALogP> (477)
1.758

>  <HBA_Count> (477)
3

>  <HBD_Count> (477)
1

>  <Num_RotatableBonds> (477)
5

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/05111810222D

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    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
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    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
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 29 30  2  0  0  0  0
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 38 39  2  0  0  0  0
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M  END
>  <Mol_ID> (478)
478

>  <Formula> (478)
C32H37NO8

>  <MolWeight> (478)
563.63808

>  <Item Name> (478)
Tamoxifen Citrate (Nolvadex)

>  <Catalog Number> (478)
S1972

>  <Synonyms> (478)
Istubal

>  <Target> (478)
Estrogen/progestogen Receptor

>  <Form> (478)
Citrate

>  <URL> (478)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

>  <CAS Number> (478)
54965-24-1

>  <ALogP> (478)
1.966

>  <HBA_Count> (478)
4

>  <HBD_Count> (478)
0

>  <Num_RotatableBonds> (478)
13

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/05111810222D

 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
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (479)
479

>  <Formula> (479)
C18H24BrNO4

>  <MolWeight> (479)
398.29146

>  <Item Name> (479)
Methscopolamine (Pamine)

>  <Catalog Number> (479)
S1978

>  <Synonyms> (479)
N/A

>  <Target> (479)
AChR

>  <Form> (479)
quaternary-N bromide salt

>  <URL> (479)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

>  <CAS Number> (479)
155-41-9

>  <ALogP> (479)
-2.949

>  <HBA_Count> (479)
3

>  <HBD_Count> (479)
1

>  <Num_RotatableBonds> (479)
5

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/05111810222D

 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
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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> (480)
480

>  <Formula> (480)
C7H10N2OS

>  <MolWeight> (480)
170.2321

>  <Item Name> (480)
Propylthiouracil

>  <Catalog Number> (480)
S1988

>  <Synonyms> (480)
6-n-Propylthiouracil

>  <Target> (480)
Others

>  <Form> (480)
Free Base

>  <URL> (480)
http://www.selleckchem.com/products/Propylthiouracil.html

>  <CAS Number> (480)
51-52-5

>  <ALogP> (480)
1.575

>  <HBA_Count> (480)
1

>  <HBD_Count> (480)
2

>  <Num_RotatableBonds> (480)
2

$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (481)
481

>  <Formula> (481)
C23H23ClFNO5

>  <MolWeight> (481)
447.8838232

>  <Item Name> (481)
Elvitegravir (GS-9137)

>  <Catalog Number> (481)
S2001

>  <Synonyms> (481)
N/A

>  <Target> (481)
Integrase

>  <Form> (481)
Free Base

>  <URL> (481)
http://www.selleckchem.com/products/Elvitegravir.html

>  <CAS Number> (481)
697761-98-1

>  <ALogP> (481)
4.665

>  <HBA_Count> (481)
3

>  <HBD_Count> (481)
1

>  <Num_RotatableBonds> (481)
7

$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (482)
482

>  <Formula> (482)
C29H41F2N5O

>  <MolWeight> (482)
513.6655464

>  <Item Name> (482)
Maraviroc

>  <Catalog Number> (482)
S2003

>  <Synonyms> (482)
UK-427857, Celsentri

>  <Target> (482)
CCR5

>  <Form> (482)
Free Base

>  <URL> (482)
http://www.selleckchem.com/products/Maraviroc.html

>  <CAS Number> (482)
376348-65-1

>  <ALogP> (482)
3.921

>  <HBA_Count> (482)
3

>  <HBD_Count> (482)
1

>  <Num_RotatableBonds> (482)
8

$$$$
Raltegravir.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (483)
483

>  <Formula> (483)
C20H21FN6O5

>  <MolWeight> (483)
444.4163432

>  <Item Name> (483)
Raltegravir (MK-0518)

>  <Catalog Number> (483)
S2005

>  <Synonyms> (483)
Isentress

>  <Target> (483)
Integrase

>  <Form> (483)
Free Base

>  <URL> (483)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

>  <CAS Number> (483)
518048-05-0

>  <ALogP> (483)
-0.291

>  <HBA_Count> (483)
7

>  <HBD_Count> (483)
3

>  <Num_RotatableBonds> (483)
6

$$$$
pyrimethamine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (484)
484

>  <Formula> (484)
C12H13ClN4

>  <MolWeight> (484)
248.71142

>  <Item Name> (484)
Pyrimethamine

>  <Catalog Number> (484)
S2006

>  <Synonyms> (484)
Daraprim

>  <Target> (484)
NULL

>  <Form> (484)
Free Base

>  <URL> (484)
http://www.selleckchem.com/products/Pyrimethamine.html

>  <CAS Number> (484)
58-14-0

>  <ALogP> (484)
2.75

>  <HBA_Count> (484)
2

>  <HBD_Count> (484)
2

>  <Num_RotatableBonds> (484)
2

$$$$
Sulindac.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (485)
485

>  <Formula> (485)
C20H17FO3S

>  <MolWeight> (485)
356.4105832

>  <Item Name> (485)
Sulindac (Clinoril)

>  <Catalog Number> (485)
S2007

>  <Synonyms> (485)
Clinoril, Aflodac, Sulreuma

>  <Target> (485)
NULL

>  <Form> (485)
Free Base

>  <URL> (485)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

>  <CAS Number> (485)
38194-50-2

>  <ALogP> (485)
3.639

>  <HBA_Count> (485)
2

>  <HBD_Count> (485)
0

>  <Num_RotatableBonds> (485)
4

$$$$
Sclareolide.cdx
csChFnd80/05111810222D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.7875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5495    1.3875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7620    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7620    3.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5868    3.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    4.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9643    1.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495    3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  2  1  0  0  0  0
 12 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  6  0  0  0
  5 19  1  1  0  0  0
  1 20  1  1  0  0  0
M  END
>  <Mol_ID> (486)
486

>  <Formula> (486)
C16H26O2

>  <MolWeight> (486)
250.37644

>  <Item Name> (486)
Sclareolide (Norambreinolide)

>  <Catalog Number> (486)
S2355

>  <Synonyms> (486)
Norambreinolide

>  <Target> (486)
Others

>  <Form> (486)
Free Base

>  <URL> (486)
http://www.selleckchem.com/products/Sclareolide(Norambreinolide).html

>  <CAS Number> (486)
564-20-5

>  <ALogP> (486)
3.495

>  <HBA_Count> (486)
2

>  <HBD_Count> (486)
0

>  <Num_RotatableBonds> (486)
0

$$$$
Shikimic acid.cdx
csChFnd80/05111810222D

 12 12  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  3  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
    3.6331    2.0951    0.0000 C   0  0  1  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 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
    3.6289    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 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
  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
  6  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
  3 11  1  0  0  0  0
  4 12  1  1  0  0  0
M  END
>  <Mol_ID> (487)
487

>  <Formula> (487)
C7H10O5

>  <MolWeight> (487)
174.1513

>  <Item Name> (487)
Shikimic acid (Shikimate)

>  <Catalog Number> (487)
S2356

>  <Synonyms> (487)
Shikimate, Bracken fern toxic component, L-Shikimic acid

>  <Target> (487)
Others

>  <Form> (487)
Free Base

>  <URL> (487)
http://www.selleckchem.com/products/Shikimic-acid(Shikimate).html

>  <CAS Number> (487)
138-59-0

>  <ALogP> (487)
-1.154

>  <HBA_Count> (487)
1

>  <HBD_Count> (487)
3

>  <Num_RotatableBonds> (487)
1

$$$$
Silibinin.cdx
csChFnd80/05111810222D

 35 39  0  0  0  0  0  0  0  0999 V2000
    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
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1159    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    4.1951    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
    4.8413    2.0951    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
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    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  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  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 13  1  0  0  0  0
 15 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 16  2  0  0  0  0
  2 22  1  6  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
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (488)
488

>  <Formula> (488)
C25H22O10

>  <MolWeight> (488)
482.43618

>  <Item Name> (488)
Silibinin (Silybin)

>  <Catalog Number> (488)
S2357

>  <Synonyms> (488)
Silybin

>  <Target> (488)
Others

>  <Form> (488)
Free Base

>  <URL> (488)
http://www.selleckchem.com/products/Silibinin(Silybin).html

>  <CAS Number> (488)
22888-70-6

>  <ALogP> (488)
2.592

>  <HBA_Count> (488)
5

>  <HBD_Count> (488)
5

>  <Num_RotatableBonds> (488)
4

$$$$
Silymarin.cdx
csChFnd80/05111810222D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    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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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 11  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
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 23 19  1  0  0  0  0
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 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (489)
489

>  <Formula> (489)
C25H22O10

>  <MolWeight> (489)
482.43618

>  <Item Name> (489)
Silymarin (Silybin B)

>  <Catalog Number> (489)
S2358

>  <Synonyms> (489)
Silybin B, Silibinin B

>  <Target> (489)
NULL

>  <Form> (489)
Free Base

>  <URL> (489)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

>  <CAS Number> (489)
65666-07-1

>  <ALogP> (489)
2.592

>  <HBA_Count> (489)
5

>  <HBD_Count> (489)
5

>  <Num_RotatableBonds> (489)
4

$$$$
Sinomenine.cdx
csChFnd80/05111810222D

 25 28  0  0  0  0  0  0  0  0999 V2000
    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
    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  0  0  0  0  0  0  0  0  0  0
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    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    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
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    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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    8.4683    4.9056    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  7 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
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  6  0  0  0
  7 22  1  6  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  6  0  0  0
M  END
>  <Mol_ID> (490)
490

>  <Formula> (490)
C19H23NO4

>  <MolWeight> (490)
329.39022

>  <Item Name> (490)
Sinomenine (Cucoline)

>  <Catalog Number> (490)
S2359

>  <Synonyms> (490)
Cucoline, Kukoline, Coculine, Sabianine A

>  <Target> (490)
Others

>  <Form> (490)
Free Base

>  <URL> (490)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

>  <CAS Number> (490)
115-53-7

>  <ALogP> (490)
1.674

>  <HBA_Count> (490)
3

>  <HBD_Count> (490)
1

>  <Num_RotatableBonds> (490)
2

$$$$
Synephrine.cdx
csChFnd80/05111810222D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 N   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (491)
491

>  <Formula> (491)
C9H13NO2

>  <MolWeight> (491)
167.20502

>  <Item Name> (491)
Synephrine (Oxedrine)

>  <Catalog Number> (491)
S2362

>  <Synonyms> (491)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine

>  <Target> (491)
Androgen Receptor

>  <Form> (491)
Free Base

>  <URL> (491)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

>  <CAS Number> (491)
94-07-5

>  <ALogP> (491)
0.615

>  <HBA_Count> (491)
0

>  <HBD_Count> (491)
3

>  <Num_RotatableBonds> (491)
3

$$$$
Tangeretin.cdx
csChFnd80/05111810222D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    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
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (492)
492

>  <Formula> (492)
C20H20O7

>  <MolWeight> (492)
372.3686

>  <Item Name> (492)
Tangeretin (Tangeritin)

>  <Catalog Number> (492)
S2363

>  <Synonyms> (492)
Tangeritin, Ponkanetin, Pentamethoxyflavone

>  <Target> (492)
ROS

>  <Form> (492)
Free Base

>  <URL> (492)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

>  <CAS Number> (492)
481-53-8

>  <ALogP> (492)
3.054

>  <HBA_Count> (492)
7

>  <HBD_Count> (492)
0

>  <Num_RotatableBonds> (492)
6

$$$$
Tanshinone IIA.cdx
csChFnd80/05111810222D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 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  1  0  0  0  0
 11 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
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (493)
493

>  <Formula> (493)
C19H18O3

>  <MolWeight> (493)
294.34442

>  <Item Name> (493)
Tanshinone IIA (Tanshinone B)

>  <Catalog Number> (493)
S2365

>  <Synonyms> (493)
Tanshinone B, Tanshinone II

>  <Target> (493)
Lipase

>  <Form> (493)
Free Base

>  <URL> (493)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

>  <CAS Number> (493)
568-72-9

>  <ALogP> (493)
4.66

>  <HBA_Count> (493)
3

>  <HBD_Count> (493)
0

>  <Num_RotatableBonds> (493)
0

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/05111810222D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    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
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.1618    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
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 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
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (494)
494

>  <Formula> (494)
C20H26ClNO4

>  <MolWeight> (494)
379.87774

>  <Item Name> (494)
Tetrahydropapaverine hydrochloride

>  <Catalog Number> (494)
S2367

>  <Synonyms> (494)
N/A

>  <Target> (494)
Hydroxylase

>  <Form> (494)
Hydrochloride

>  <URL> (494)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

>  <CAS Number> (494)
6429-04-5

>  <ALogP> (494)
3.692

>  <HBA_Count> (494)
4

>  <HBD_Count> (494)
1

>  <Num_RotatableBonds> (494)
6

$$$$
Troxerutin.cdx
csChFnd80/05111810222D

 52 56  0  0  0  0  0  0  0  0999 V2000
    4.8371    4.2000    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
    6.0496    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
    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
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   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
   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
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
    6.0496    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1024    0.0000 O   0  0  0  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    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538   10.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413   11.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289   10.4976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1951    0.0000 O   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   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13  9  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 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  6  0  0  0
 26 27  1  0  0  0  0
 28 10  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  0  0  0  0
  2 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 38  1  6  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  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 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
 44 47  1  1  0  0  0
 42 48  1  1  0  0  0
 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> (495)
495

>  <Formula> (495)
C33H42O19

>  <MolWeight> (495)
742.67518

>  <Item Name> (495)
Troxerutin

>  <Catalog Number> (495)
S2369

>  <Synonyms> (495)
Trihydroxyethylrutin, Troxerutin

>  <Target> (495)
Thrombin

>  <Form> (495)
Free Base

>  <URL> (495)
http://www.selleckchem.com/products/Troxerutin.html

>  <CAS Number> (495)
7085-55-4

>  <ALogP> (495)
-2.1

>  <HBA_Count> (495)
9

>  <HBD_Count> (495)
10

>  <Num_RotatableBonds> (495)
15

$$$$
Ursolic acid.cdx
csChFnd80/05111810222D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  1  0  0  0
 18 29  1  1  0  0  0
  9 30  1  1  0  0  0
  5 31  1  1  0  0  0
  2 32  1  1  0  0  0
  4 33  1  6  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
 21 36  1  6  0  0  0
M  END
>  <Mol_ID> (496)
496

>  <Formula> (496)
C30H48O3

>  <MolWeight> (496)
456.70032

>  <Item Name> (496)
Ursolic acid (Malol)

>  <Catalog Number> (496)
S2370

>  <Synonyms> (496)
Malol, Prunol, Urson

>  <Target> (496)
Others

>  <Form> (496)
Free Base

>  <URL> (496)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

>  <CAS Number> (496)
77-52-1

>  <ALogP> (496)
6.327

>  <HBA_Count> (496)
1

>  <HBD_Count> (496)
1

>  <Num_RotatableBonds> (496)
1

$$$$
Vanillylacetone.cdx
csChFnd80/05111810222D

 14 14  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  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2854    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
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (497)
497

>  <Formula> (497)
C11H14O3

>  <MolWeight> (497)
194.22706

>  <Item Name> (497)
Vanillylacetone

>  <Catalog Number> (497)
S2371

>  <Synonyms> (497)
N/A

>  <Target> (497)
Others

>  <Form> (497)
Free Base

>  <URL> (497)
http://www.selleckchem.com/products/Vanillylacetone.html

>  <CAS Number> (497)
122-48-5

>  <ALogP> (497)
1.792

>  <HBA_Count> (497)
2

>  <HBD_Count> (497)
1

>  <Num_RotatableBonds> (497)
4

$$$$
Xanthone.cdx
csChFnd80/05111810222D

 15 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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  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  2  0  0  0  0
M  END
>  <Mol_ID> (498)
498

>  <Formula> (498)
C13H8O2

>  <MolWeight> (498)
196.20142

>  <Item Name> (498)
Xanthone (Genicide)

>  <Catalog Number> (498)
S2372

>  <Synonyms> (498)
Genicide, Benzophenone oxide, Diphenylene ketone oxide

>  <Target> (498)
Others

>  <Form> (498)
Free Base

>  <URL> (498)
http://www.selleckchem.com/products/Xanthone(Genicide).html

>  <CAS Number> (498)
90-47-1

>  <ALogP> (498)
2.964

>  <HBA_Count> (498)
2

>  <HBD_Count> (498)
0

>  <Num_RotatableBonds> (498)
0

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/05111810222D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4388    4.7859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    5.3177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8776    6.3581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756    7.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7429    3.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6797    4.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2470    6.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5449    2.0726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4817    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491    4.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6132    5.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7529    2.7052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9760    0.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8773    1.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632    1.4463    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  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 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  3  1  0  0  0  0
 10 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  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 16 22  1  1  0  0  0
 10 23  1  6  0  0  0
 15 24  1  6  0  0  0
 19 25  1  6  0  0  0
 18 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (499)
499

>  <Formula> (499)
C21H27ClN2O3

>  <MolWeight> (499)
390.90368

>  <Item Name> (499)
Yohimbine hydrochloride (Antagonil)

>  <Catalog Number> (499)
S2373

>  <Synonyms> (499)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride

>  <Target> (499)
NULL

>  <Form> (499)
Hydrochloride

>  <URL> (499)
http://www.selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

>  <CAS Number> (499)
65-19-0

>  <ALogP> (499)
3.204

>  <HBA_Count> (499)
2

>  <HBD_Count> (499)
2

>  <Num_RotatableBonds> (499)
2

$$$$
5-HTP.cdx
csChFnd80/05111810222D

 16 17  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
    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
  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
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (500)
500

>  <Formula> (500)
C11H12N2O3

>  <MolWeight> (500)
220.22458

>  <Item Name> (500)
5-hydroxytryptophan (5-HTP)

>  <Catalog Number> (500)
S2374

>  <Synonyms> (500)
N/A

>  <Target> (500)
Others

>  <Form> (500)
Free Base

>  <URL> (500)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

>  <CAS Number> (500)
56-69-9

>  <ALogP> (500)
-1.554

>  <HBA_Count> (500)
1

>  <HBD_Count> (500)
3

>  <Num_RotatableBonds> (500)
3

$$$$
Aloin.cdx
csChFnd80/05111810222D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  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
 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
 11 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 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (501)
501

>  <Formula> (501)
C21H22O9

>  <MolWeight> (501)
418.39398

>  <Item Name> (501)
Aloin (Barbaloin)

>  <Catalog Number> (501)
S2375

>  <Synonyms> (501)
Barbaloin

>  <Target> (501)
Tyrosinase

>  <Form> (501)
Free Base

>  <URL> (501)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

>  <CAS Number> (501)
1415-73-2

>  <ALogP> (501)
-0.404

>  <HBA_Count> (501)
2

>  <HBD_Count> (501)
7

>  <Num_RotatableBonds> (501)
3

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/05111810222D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7575    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825    4.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9398   10.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  6  0  0  0
  1 32  1  1  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 13 36  2  0  0  0  0
  9 37  1  1  0  0  0
 12 38  1  1  0  0  0
 17 39  1  1  0  0  0
 24 40  1  1  0  0  0
 26 41  1  1  0  0  0
 28 42  1  1  0  0  0
 11 43  1  6  0  0  0
 18 44  1  6  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 27 47  1  6  0  0  0
 41 48  1  0  0  0  0
 41 49  2  0  0  0  0
 29 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
 53 58  1  6  0  0  0
 54 59  1  1  0  0  0
 52 60  1  1  0  0  0
 57 61  2  0  0  0  0
 57 62  1  0  0  0  0
 51 63  1  1  0  0  0
M  END
>  <Mol_ID> (502)
502

>  <Formula> (502)
C42H65NO16

>  <MolWeight> (502)
839.9626

>  <Item Name> (502)
Ammonium Glycyrrhizinate (AMGZ)

>  <Catalog Number> (502)
S2376

>  <Synonyms> (502)
AMGZ

>  <Target> (502)
Dehydrogenase

>  <Form> (502)
Glycyrrhizic acid salt

>  <URL> (502)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

>  <CAS Number> (502)
1407-03-0

>  <ALogP> (502)
-0.915

>  <HBA_Count> (502)
8

>  <HBD_Count> (502)
5

>  <Num_RotatableBonds> (502)
7

$$$$
Biochanin A.cdx
csChFnd80/05111810222D

 21 23  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
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 10  5  1  0  0  0  0
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  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (503)
503

>  <Formula> (503)
C16H12O5

>  <MolWeight> (503)
284.26348

>  <Item Name> (503)
Biochanin A (4-Methylgenistein)

>  <Catalog Number> (503)
S2377

>  <Synonyms> (503)
4-Methylgenistein

>  <Target> (503)
FAAH

>  <Form> (503)
Free Base

>  <URL> (503)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

>  <CAS Number> (503)
491-80-5

>  <ALogP> (503)
2.366

>  <HBA_Count> (503)
3

>  <HBD_Count> (503)
2

>  <Num_RotatableBonds> (503)
2

$$$$
Dioscin.cdx
csChFnd80/05111810222D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 50 51  1  0  0  0  0
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 55 59  1  1  0  0  0
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M  END
>  <Mol_ID> (504)
504

>  <Formula> (504)
C45H72O16

>  <MolWeight> (504)
869.04358

>  <Item Name> (504)
Dioscin (Collettiside III)

>  <Catalog Number> (504)
S2379

>  <Synonyms> (504)
Collettiside III, CCRIS 4123

>  <Target> (504)
Others

>  <Form> (504)
Free Base

>  <URL> (504)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

>  <CAS Number> (504)
19057-60-4

>  <ALogP> (504)
1.169

>  <HBA_Count> (504)
8

>  <HBD_Count> (504)
8

>  <Num_RotatableBonds> (504)
7

$$$$
Diosmetin.cdx
csChFnd80/05111810222D

 22 24  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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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (505)
505

>  <Formula> (505)
C16H12O6

>  <MolWeight> (505)
300.26288

>  <Item Name> (505)
Diosmetin (Luteolin 4-methyl ether)

>  <Catalog Number> (505)
S2380

>  <Synonyms> (505)
Luteolin 4-methyl ether

>  <Target> (505)
P450 (e.g. CYP17)

>  <Form> (505)
Free Base

>  <URL> (505)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

>  <CAS Number> (505)
520-34-3

>  <ALogP> (505)
2.394

>  <HBA_Count> (505)
3

>  <HBD_Count> (505)
3

>  <Num_RotatableBonds> (505)
2

$$$$
D-Mannitol.cdx
csChFnd80/05111810222D

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    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
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    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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M  END
>  <Mol_ID> (506)
506

>  <Formula> (506)
C6H14O6

>  <MolWeight> (506)
182.17176

>  <Item Name> (506)
D-Mannitol (Osmitrol)

>  <Catalog Number> (506)
S2381

>  <Synonyms> (506)
Mannitol, Osmitrol, Osmofundin

>  <Target> (506)
Others

>  <Form> (506)
Free Base

>  <URL> (506)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

>  <CAS Number> (506)
69-65-8

>  <ALogP> (506)
-2.941

>  <HBA_Count> (506)
0

>  <HBD_Count> (506)
6

>  <Num_RotatableBonds> (506)
5

$$$$
Gastrodin.cdx
csChFnd80/05111810222D

 20 21  0  0  0  0  0  0  0  0999 V2000
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    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (507)
507

>  <Formula> (507)
C13H18O7

>  <MolWeight> (507)
286.27782

>  <Item Name> (507)
Gastrodin (Gastrodine)

>  <Catalog Number> (507)
S2383

>  <Synonyms> (507)
Gastrodine

>  <Target> (507)
Others

>  <Form> (507)
Free Base

>  <URL> (507)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

>  <CAS Number> (507)
62499-27-8

>  <ALogP> (507)
-0.947

>  <HBA_Count> (507)
2

>  <HBD_Count> (507)
5

>  <Num_RotatableBonds> (507)
4

$$$$
Hematoxylin.cdx
csChFnd80/05111810222D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.5036    4.5325    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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 13  2  1  0  0  0  0
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  1 22  1  6  0  0  0
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M  END
>  <Mol_ID> (508)
508

>  <Formula> (508)
C16H14O6

>  <MolWeight> (508)
302.27876

>  <Item Name> (508)
Hematoxylin (Hydroxybrazilin)

>  <Catalog Number> (508)
S2384

>  <Synonyms> (508)
Hydroxybrazilin, Natural Black 1

>  <Target> (508)
Others

>  <Form> (508)
Free Base

>  <URL> (508)
http://www.selleckchem.com/products/Hematoxylin(Hydroxybrazilin).html

>  <CAS Number> (508)
517-28-2

>  <ALogP> (508)
1.691

>  <HBA_Count> (508)
1

>  <HBD_Count> (508)
4

>  <Num_RotatableBonds> (508)
0

$$$$
Hordenine.cdx
csChFnd80/05111810222D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (509)
509

>  <Formula> (509)
C10H15NO

>  <MolWeight> (509)
165.2322

>  <Item Name> (509)
Hordenine

>  <Catalog Number> (509)
S2385

>  <Synonyms> (509)
N,N-dimethyl-4-hydroxyphenylethylamine

>  <Target> (509)
Antifection

>  <Form> (509)
Free Base

>  <URL> (509)
http://www.selleckchem.com/products/Hordenine.html

>  <CAS Number> (509)
539-15-1

>  <ALogP> (509)
1.982

>  <HBA_Count> (509)
0

>  <HBD_Count> (509)
1

>  <Num_RotatableBonds> (509)
3

$$$$
Indirubin.cdx
csChFnd80/05111810222D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (510)
510

>  <Formula> (510)
C16H10N2O2

>  <MolWeight> (510)
262.2628

>  <Item Name> (510)
Indirubin

>  <Catalog Number> (510)
S2386

>  <Synonyms> (510)
N/A

>  <Target> (510)
GSK-3

>  <Form> (510)
Free Base

>  <URL> (510)
http://www.selleckchem.com/products/Indirubin.html

>  <CAS Number> (510)
479-41-4

>  <ALogP> (510)
1.876

>  <HBA_Count> (510)
2

>  <HBD_Count> (510)
2

>  <Num_RotatableBonds> (510)
0

$$$$
L-carnitine.cdx
csChFnd80/05111810222D

 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
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    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
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (511)
511

>  <Formula> (511)
C7H15NO3

>  <MolWeight> (511)
161.1989

>  <Item Name> (511)
L-carnitine (Levocarnitine)

>  <Catalog Number> (511)
S2388

>  <Synonyms> (511)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (511)
Others

>  <Form> (511)
quaternary-N  salt

>  <URL> (511)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

>  <CAS Number> (511)
541-15-1

>  <ALogP> (511)
-3.29

>  <HBA_Count> (511)
0

>  <HBD_Count> (511)
1

>  <Num_RotatableBonds> (511)
4

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/05111810222D

 42 45  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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  1 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  1  0  0  0
 25 28  1  1  0  0  0
 27 29  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 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
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 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
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M  END
>  <Mol_ID> (512)
512

>  <Formula> (512)
C27H34O14

>  <MolWeight> (512)
582.55046

>  <Item Name> (512)
Naringin Dihydrochalcone (Naringin DC)

>  <Catalog Number> (512)
S2389

>  <Synonyms> (512)
Naringin DC

>  <Target> (512)
Phospholipase (e.g. PLA)

>  <Form> (512)
Free Base

>  <URL> (512)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

>  <CAS Number> (512)
18916-17-1

>  <ALogP> (512)
-0.032

>  <HBA_Count> (512)
5

>  <HBD_Count> (512)
9

>  <Num_RotatableBonds> (512)
9

$$$$
Polydatin.cdx
csChFnd80/05111810222D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  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
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    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
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (513)
513

>  <Formula> (513)
C20H22O8

>  <MolWeight> (513)
390.38388

>  <Item Name> (513)
Polydatin(Piceid)

>  <Catalog Number> (513)
S2390

>  <Synonyms> (513)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside

>  <Target> (513)
Phospholipase (e.g. PLA)

>  <Form> (513)
Free Base

>  <URL> (513)
http://www.selleckchem.com/products/Polydatin(Piceid).html

>  <CAS Number> (513)
65914-17-2

>  <ALogP> (513)
1.16

>  <HBA_Count> (513)
2

>  <HBD_Count> (513)
6

>  <Num_RotatableBonds> (513)
5

$$$$
Sesamin.cdx
csChFnd80/05111810222D

 28 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4709    4.3133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0786    4.1670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7620    5.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5495    6.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091    5.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    4.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584    4.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365    6.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691    5.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    5.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5944    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4618    8.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1828    7.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270    5.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    6.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    7.6801    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
 10  5  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 14 18  1  6  0  0  0
 13 19  1  6  0  0  0
 15 20  1  6  0  0  0
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 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (514)
514

>  <Formula> (514)
C20H18O6

>  <MolWeight> (514)
354.35332

>  <Item Name> (514)
Sesamin (Fagarol)

>  <Catalog Number> (514)
S2392

>  <Synonyms> (514)
Fagarol, Sezamin

>  <Target> (514)
Others

>  <Form> (514)
Free Base

>  <URL> (514)
http://www.selleckchem.com/products/Sesamin(Fagarol).html

>  <CAS Number> (514)
607-80-7

>  <ALogP> (514)
2.237

>  <HBA_Count> (514)
6

>  <HBD_Count> (514)
0

>  <Num_RotatableBonds> (514)
2

$$$$
Sorbitol.cdx
csChFnd80/05111810222D

 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
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    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
    8.4913    2.1000    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
    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
  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
  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> (515)
515

>  <Formula> (515)
C6H14O6

>  <MolWeight> (515)
182.17176

>  <Item Name> (515)
Sorbitol (Glucitol)

>  <Catalog Number> (515)
S2393

>  <Synonyms> (515)
Glucitol

>  <Target> (515)
Others

>  <Form> (515)
Free Base

>  <URL> (515)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

>  <CAS Number> (515)
50-70-4

>  <ALogP> (515)
-2.941

>  <HBA_Count> (515)
0

>  <HBD_Count> (515)
6

>  <Num_RotatableBonds> (515)
5

$$$$
Naringenin.cdx
csChFnd80/05111810222D

 20 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
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
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 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> (516)
516

>  <Formula> (516)
C15H12O5

>  <MolWeight> (516)
272.25278

>  <Item Name> (516)
Naringenin

>  <Catalog Number> (516)
S2394

>  <Synonyms> (516)
N/A

>  <Target> (516)
P450

>  <Form> (516)
Free Base

>  <URL> (516)
http://www.selleckchem.com/products/Naringenin.html

>  <CAS Number> (516)
480-41-1

>  <ALogP> (516)
2.373

>  <HBA_Count> (516)
2

>  <HBD_Count> (516)
3

>  <Num_RotatableBonds> (516)
1

$$$$
Salidroside.cdx
csChFnd80/05111810222D

 21 22  0  0  0  0  0  0  0  0999 V2000
    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  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  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
    3.6331    3.4951    0.0000 C   0  0  1  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    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    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   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
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  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  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
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (517)
517

>  <Formula> (517)
C14H20O7

>  <MolWeight> (517)
300.3044

>  <Item Name> (517)
Salidroside (Rhodioloside)

>  <Catalog Number> (517)
S2396

>  <Synonyms> (517)
Rhodioloside

>  <Target> (517)
Others

>  <Form> (517)
Free Base

>  <URL> (517)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

>  <CAS Number> (517)
10338-51-9

>  <ALogP> (517)
-0.443

>  <HBA_Count> (517)
2

>  <HBD_Count> (517)
5

>  <Num_RotatableBonds> (517)
5

$$$$
Palmatine hydrochloride.cdx
csChFnd80/05111810222D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    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
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (518)
518

>  <Formula> (518)
C21H22ClNO4

>  <MolWeight> (518)
387.85668

>  <Item Name> (518)
Palmatine chloride

>  <Catalog Number> (518)
S2397

>  <Synonyms> (518)
Palmatine hydrochloride

>  <Target> (518)
Others

>  <Form> (518)
Chloride

>  <URL> (518)
http://www.selleckchem.com/products/Palmatine-chloride.html

>  <CAS Number> (518)
10605-02-4

>  <ALogP> (518)
1.488

>  <HBA_Count> (518)
4

>  <HBD_Count> (518)
0

>  <Num_RotatableBonds> (518)
4

$$$$
Pramipexole.cdx
csChFnd80/05111810222D

 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> (519)
519

>  <Formula> (519)
C10H21Cl2N3OS

>  <MolWeight> (519)
302.26424

>  <Item Name> (519)
Pramipexole dihydrochloride monohydrate

>  <Catalog Number> (519)
S2011

>  <Synonyms> (519)
Mirapex

>  <Target> (519)
Dopamine Receptor

>  <Form> (519)
Dihydrochloride monohydrate

>  <URL> (519)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

>  <CAS Number> (519)
191217-81-9

>  <ALogP> (519)
1.94

>  <HBA_Count> (519)
1

>  <HBD_Count> (519)
2

>  <Num_RotatableBonds> (519)
3

$$$$
TRANCOPAL (chlormezanone).cdx
csChFnd80/05111810222D

 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> (520)
520

>  <Formula> (520)
C11H12ClNO3S

>  <MolWeight> (520)
273.73588

>  <Item Name> (520)
Chlormezanone (Trancopal)

>  <Catalog Number> (520)
S2021

>  <Synonyms> (520)
Trancopal

>  <Target> (520)
Others

>  <Form> (520)
Free Base

>  <URL> (520)
http://www.selleckchem.com/products/Chlormezanone(Trancopal).html

>  <CAS Number> (520)
80-77-3

>  <ALogP> (520)
1.559

>  <HBA_Count> (520)
3

>  <HBD_Count> (520)
0

>  <Num_RotatableBonds> (520)
1

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/05111810222D

 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> (521)
521

>  <Formula> (521)
C33H34N6O6

>  <MolWeight> (521)
610.65966

>  <Item Name> (521)
Candesartan cilexetil (Atacand)

>  <Catalog Number> (521)
S2037

>  <Synonyms> (521)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116

>  <Target> (521)
RAAS

>  <Form> (521)
Free Base

>  <URL> (521)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

>  <CAS Number> (521)
145040-37-5

>  <ALogP> (521)
6.913

>  <HBA_Count> (521)
10

>  <HBD_Count> (521)
1

>  <Num_RotatableBonds> (521)
13

$$$$
dextrose.cdx
csChFnd80/05111810222D

 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> (522)
522

>  <Formula> (522)
C6H12O6

>  <MolWeight> (522)
180.15588

>  <Item Name> (522)
Dextrose (D-glucose)

>  <Catalog Number> (522)
S2123

>  <Synonyms> (522)
D-glucose, Grape sugar

>  <Target> (522)
Others

>  <Form> (522)
Free Base

>  <URL> (522)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

>  <CAS Number> (522)
50-99-7

>  <ALogP> (522)
-2.791

>  <HBA_Count> (522)
1

>  <HBD_Count> (522)
5

>  <Num_RotatableBonds> (522)
5

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/05111810222D

 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> (523)
523

>  <Formula> (523)
C5H10O5

>  <MolWeight> (523)
150.1299

>  <Item Name> (523)
Xylose

>  <Catalog Number> (523)
S2124

>  <Synonyms> (523)
N/A

>  <Target> (523)
Others

>  <Form> (523)
Free Base

>  <URL> (523)
http://www.selleckchem.com/products/Xylose.html

>  <CAS Number> (523)
25990-60-7

>  <ALogP> (523)
-2.28

>  <HBA_Count> (523)
1

>  <HBD_Count> (523)
4

>  <Num_RotatableBonds> (523)
4

$$$$
mestranol.cdx
csChFnd80/05111810222D

 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
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  1  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
   10.8001    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7869    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  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
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  3  0  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
M  END
>  <Mol_ID> (524)
524

>  <Formula> (524)
C21H26O2

>  <MolWeight> (524)
310.42994

>  <Item Name> (524)
Mestranol

>  <Catalog Number> (524)
S2125

>  <Synonyms> (524)
N/A

>  <Target> (524)
NULL

>  <Form> (524)
Free Base

>  <URL> (524)
http://www.selleckchem.com/products/Mestranol.html

>  <CAS Number> (524)
72-33-3

>  <ALogP> (524)
5.112

>  <HBA_Count> (524)
1

>  <HBD_Count> (524)
0

>  <Num_RotatableBonds> (524)
1

$$$$
S-(+)-Rolipram.cdx
csChFnd80/05111810222D

 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
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  2  3  1  0  0  0  0
  3  4  2  0  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
  2  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 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
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (525)
525

>  <Formula> (525)
C16H21NO3

>  <MolWeight> (525)
275.34284

>  <Item Name> (525)
S-(+)-Rolipram

>  <Catalog Number> (525)
S2127

>  <Synonyms> (525)
N/A

>  <Target> (525)
PDE

>  <Form> (525)
Free Base

>  <URL> (525)
http://www.selleckchem.com/products/sRolipram.html

>  <CAS Number> (525)
85416-73-5

>  <ALogP> (525)
2.349

>  <HBA_Count> (525)
3

>  <HBD_Count> (525)
1

>  <Num_RotatableBonds> (525)
4

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/05111810222D

 52 54  0  0  0  0  0  0  0  0999 V2000
   14.8667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    8.5264    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6667    8.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    7.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5599    3.8014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   13.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7404   13.7361    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    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
    8.7565   14.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   14.8949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356   12.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   11.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7364   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0962   10.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
   12.1286   11.4272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7864   12.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
    6.0668    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    6.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    8.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175    8.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0962    4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7764    5.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   10.7680    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1058    6.3804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4040    3.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3668    8.8937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1334    6.4156    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
  2  4  2  0  0  0  0
  2  5  2  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
  7 12  2  0  0  0  0
 10 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 11  1  6  0  0  0
 22 27  1  1  0  0  0
 19 28  1  1  0  0  0
 23 29  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
 30 34  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 32 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 32  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
 42 46  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 49  1  0  0  0  0
 49 34  1  6  0  0  0
 45 50  1  1  0  0  0
 42 51  1  1  0  0  0
 46 52  1  0  0  0  0
M  END
>  <Mol_ID> (526)
526

>  <Formula> (526)
C34H50N2O11S

>  <MolWeight> (526)
694.8326

>  <Item Name> (526)
Atropine sulfate monohydrate

>  <Catalog Number> (526)
S2130

>  <Synonyms> (526)
N/A

>  <Target> (526)
AChR

>  <Form> (526)
Sulfate monohydrate

>  <URL> (526)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

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5908-99-6

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csChFnd80/05111810222D

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527

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S2131

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Daxas

>  <Target> (527)
PDE

>  <Form> (527)
Free Base

>  <URL> (527)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

>  <CAS Number> (527)
162401-32-3

>  <ALogP> (527)
4.402

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4

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1

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7

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E7080.cdx
csChFnd80/05111810222D

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528

>  <Formula> (528)
C21H19ClN4O4

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426.85296

>  <Item Name> (528)
E7080 (Lenvatinib)

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S1164

>  <Synonyms> (528)
N/A

>  <Target> (528)
VEGFR

>  <Form> (528)
Free Base

>  <URL> (528)
http://www.selleckchem.com/products/E7080.html

>  <CAS Number> (528)
417716-92-8

>  <ALogP> (528)
2.832

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5

>  <HBD_Count> (528)
3

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6

$$$$
AZD8330.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (529)
529

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C16H17FIN3O4

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AZD8330

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S2134

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N/A

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MEK

>  <Form> (529)
Free Base

>  <URL> (529)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

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869357-68-6

>  <ALogP> (529)
1.653

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$$$$
Biotin.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (530)
530

>  <Formula> (530)
C10H16N2O3S

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244.31064

>  <Item Name> (530)
Biotin (Vitamin B7)

>  <Catalog Number> (530)
S3130

>  <Synonyms> (530)
N/A

>  <Target> (530)
Vitamin

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Free Base

>  <URL> (530)
http://www.selleckchem.com/products/biotin-vitamin-b7.html

>  <CAS Number> (530)
58-85-5

>  <ALogP> (530)
0.67

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2

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2

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5

$$$$
Dexamethasone acetate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (531)
531

>  <Formula> (531)
C24H31FO6

>  <MolWeight> (531)
434.4977432

>  <Item Name> (531)
Dexamethasone acetate

>  <Catalog Number> (531)
S3124

>  <Synonyms> (531)
N/A

>  <Target> (531)
IL Receptor,Autophagy

>  <Form> (531)
Free Base

>  <URL> (531)
http://www.selleckchem.com/products/dexamethasone-acetate.html

>  <CAS Number> (531)
1177-87-3

>  <ALogP> (531)
2.087

>  <HBA_Count> (531)
4

>  <HBD_Count> (531)
1

>  <Num_RotatableBonds> (531)
4

$$$$
Ethynodiol diacetate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (532)
532

>  <Formula> (532)
C24H32O4

>  <MolWeight> (532)
384.50848

>  <Item Name> (532)
Ethynodiol diacetate

>  <Catalog Number> (532)
S3160

>  <Synonyms> (532)
N/A

>  <Target> (532)
Estrogen/progestogen Receptor

>  <Form> (532)
Free Base

>  <URL> (532)
http://www.selleckchem.com/products/ethynodiol-diacetate.html

>  <CAS Number> (532)
297-76-7

>  <ALogP> (532)
4.973

>  <HBA_Count> (532)
4

>  <HBD_Count> (532)
0

>  <Num_RotatableBonds> (532)
4

$$$$
Atomoxetine hydrochloride.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (533)
533

>  <Formula> (533)
C17H22ClNO

>  <MolWeight> (533)
291.81568

>  <Item Name> (533)
Atomoxetine HCl

>  <Catalog Number> (533)
S3175

>  <Synonyms> (533)
N/A

>  <Target> (533)
5-HT Receptor

>  <Form> (533)
HCl

>  <URL> (533)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

>  <CAS Number> (533)
82248-59-7

>  <ALogP> (533)
3.959

>  <HBA_Count> (533)
1

>  <HBD_Count> (533)
1

>  <Num_RotatableBonds> (533)
6

$$$$
BRL54443.cdx
csChFnd80/05111810222D

 17 19  0  0  0  0  0  0  0  0999 V2000
    7.4394    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (534)
534

>  <Formula> (534)
C14H18N2O

>  <MolWeight> (534)
230.30552

>  <Item Name> (534)
BRL 54443

>  <Catalog Number> (534)
S2852

>  <Synonyms> (534)
N/A

>  <Target> (534)
5-HT Receptor

>  <Form> (534)
Free Base

>  <URL> (534)
http://www.selleckchem.com/products/brl-54443.html

>  <CAS Number> (534)
57477-39-1

>  <ALogP> (534)
2.572

>  <HBA_Count> (534)
0

>  <HBD_Count> (534)
2

>  <Num_RotatableBonds> (534)
1

$$$$
GSK 1292263.cdx
csChFnd80/05111810222D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (535)
535

>  <Formula> (535)
C23H28N4O4S

>  <MolWeight> (535)
456.55782

>  <Item Name> (535)
GSK1292263

>  <Catalog Number> (535)
S2149

>  <Synonyms> (535)
N/A

>  <Target> (535)
GPR

>  <Form> (535)
Free Base

>  <URL> (535)
http://www.selleckchem.com/products/GSK1292263.html

>  <CAS Number> (535)
1032823-75-8

>  <ALogP> (535)
3.893

>  <HBA_Count> (535)
7

>  <HBD_Count> (535)
0

>  <Num_RotatableBonds> (535)
7

$$$$
Methenamine.cdx
csChFnd80/05111810222D

 10 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.6899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
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  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (536)
536

>  <Formula> (536)
C6H12N4

>  <MolWeight> (536)
140.18628

>  <Item Name> (536)
Methenamine (Mandelamine)

>  <Catalog Number> (536)
S3139

>  <Synonyms> (536)
N/A

>  <Target> (536)
Antifection

>  <Form> (536)
Free Base

>  <URL> (536)
http://www.selleckchem.com/products/methenamine-mandelamine.html

>  <CAS Number> (536)
100-97-0

>  <ALogP> (536)
0.085

>  <HBA_Count> (536)
0

>  <HBD_Count> (536)
0

>  <Num_RotatableBonds> (536)
0

$$$$
Moguisteine.cdx
csChFnd80/05111810222D

 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
    6.3663    2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    0.7053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    4.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    4.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4676    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
  2  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 11  1  0  0  0  0
 12 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
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (537)
537

>  <Formula> (537)
C16H21NO5S

>  <MolWeight> (537)
339.40664

>  <Item Name> (537)
Moguisteine

>  <Catalog Number> (537)
S3104

>  <Synonyms> (537)
N/A

>  <Target> (537)
Others

>  <Form> (537)
Free Base

>  <URL> (537)
http://www.selleckchem.com/products/moguisteine.html

>  <CAS Number> (537)
119637-67-1

>  <ALogP> (537)
2.212

>  <HBA_Count> (537)
5

>  <HBD_Count> (537)
0

>  <Num_RotatableBonds> (537)
8

$$$$
Nadifloxacin.cdx
csChFnd80/05111810222D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8502    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6996    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 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
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 13 19  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (538)
538

>  <Formula> (538)
C19H21FN2O4

>  <MolWeight> (538)
360.3794432

>  <Item Name> (538)
Nadifloxacin

>  <Catalog Number> (538)
S3105

>  <Synonyms> (538)
Nadixa

>  <Target> (538)
Antifection

>  <Form> (538)
Free Base

>  <URL> (538)
http://www.selleckchem.com/products/nadifloxacin.html

>  <CAS Number> (538)
124858-35-1

>  <ALogP> (538)
1.865

>  <HBA_Count> (538)
2

>  <HBD_Count> (538)
1

>  <Num_RotatableBonds> (538)
2

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/05111810222D

 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
    8.5073    1.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4972    0.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    2.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8417    2.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2695    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    4.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720    6.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7720    4.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
  7 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
  7 17  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 10 21  2  0  0  0  0
 11 18  2  0  0  0  0
  3  9  2  0  0  0  0
M  END
>  <Mol_ID> (539)
539

>  <Formula> (539)
C20H24ClN

>  <MolWeight> (539)
313.86426

>  <Item Name> (539)
Amitriptyline HCl

>  <Catalog Number> (539)
S3183

>  <Synonyms> (539)
N/A

>  <Target> (539)
5-HT Receptor

>  <Form> (539)
HCl

>  <URL> (539)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

>  <CAS Number> (539)
549-18-8

>  <ALogP> (539)
5.154

>  <HBA_Count> (539)
0

>  <HBD_Count> (539)
0

>  <Num_RotatableBonds> (539)
3

$$$$
LDE225.cdx
csChFnd80/05111810222D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1781    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0781    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7879    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 12  7  1  0  0  0  0
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 23 17  1  0  0  0  0
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 25 26  2  0  0  0  0
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 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (540)
540

>  <Formula> (540)
C26H26F3N3O3

>  <MolWeight> (540)
485.4981496

>  <Item Name> (540)
LDE225 (NVP-LDE225, Erismodegib)

>  <Catalog Number> (540)
S2151

>  <Synonyms> (540)
N/A

>  <Target> (540)
Smoothened

>  <Form> (540)
Free Base

>  <URL> (540)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

>  <CAS Number> (540)
956697-53-3

>  <ALogP> (540)
6.732

>  <HBA_Count> (540)
4

>  <HBD_Count> (540)
1

>  <Num_RotatableBonds> (540)
6

$$$$
Sitafloxacin hydrate(1.5¸öË®).cdx
csChFnd80/05111810222D

 29 32  0  0  0  0  0  0  0  0999 V2000
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A   29
1.5H2O
M  END
>  <Mol_ID> (541)
541

>  <Formula> (541)
C19H18ClF2N3O3R

>  <MolWeight> (541)
409.8143264

>  <Item Name> (541)
Sitafloxacin hydrate

>  <Catalog Number> (541)
S2152

>  <Synonyms> (541)
DU 6859A, DU 6859, DU-6859, LS-184401

>  <Target> (541)
Antifection

>  <Form> (541)
1.5 hydrate

>  <URL> (541)
http://www.selleckchem.com/products/Sitafloxacin(DU-6859A).html

>  <CAS Number> (541)
163253-35-8

>  <ALogP> (541)
0.344

>  <HBA_Count> (541)
2

>  <HBD_Count> (541)
1

>  <Num_RotatableBonds> (541)
3

$$$$
Dabigatran etexilate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (542)
542

>  <Formula> (542)
C34H41N7O5

>  <MolWeight> (542)
627.73324

>  <Item Name> (542)
BIBR-1048 (Dabigatran)

>  <Catalog Number> (542)
S2154

>  <Synonyms> (542)
N/A

>  <Target> (542)
Thrombin

>  <Form> (542)
Free Base

>  <URL> (542)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

>  <CAS Number> (542)
211915-06-9

>  <ALogP> (542)
5.751

>  <HBA_Count> (542)
8

>  <HBD_Count> (542)
2

>  <Num_RotatableBonds> (542)
17

$$$$
KW2449.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (543)
543

>  <Formula> (543)
C20H20N4O

>  <MolWeight> (543)
332.399

>  <Item Name> (543)
KW 2449

>  <Catalog Number> (543)
S2158

>  <Synonyms> (543)
N/A

>  <Target> (543)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (543)
Free Base

>  <URL> (543)
http://www.selleckchem.com/products/KW-2449.html

>  <CAS Number> (543)
1000669-72-6

>  <ALogP> (543)
2.723

>  <HBA_Count> (543)
2

>  <HBD_Count> (543)
2

>  <Num_RotatableBonds> (543)
3

$$$$
Tebipenem pivoxil.cdx
csChFnd80/05111810222D

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  3  4  1  0  0  0  0
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  6  8  1  0  0  0  0
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  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 20  2  0  0  0  0
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 30  9  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
M  END
>  <Mol_ID> (544)
544

>  <Formula> (544)
C22H31N3O6S2

>  <MolWeight> (544)
497.62804

>  <Item Name> (544)
Tebipenem pivoxil (L-084)

>  <Catalog Number> (544)
S2159

>  <Synonyms> (544)
L-084, TBPM-PI, ME1211

>  <Target> (544)
Antifection

>  <Form> (544)
Free Base

>  <URL> (544)
http://www.selleckchem.com/products/Tebipenem-pivoxil(L-084).html

>  <CAS Number> (544)
161715-24-8

>  <ALogP> (544)
1.782

>  <HBA_Count> (544)
6

>  <HBD_Count> (544)
1

>  <Num_RotatableBonds> (544)
10

$$$$
raf265.cdx
csChFnd80/05111810222D

 37 41  0  0  0  0  0  0  0  0999 V2000
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    8.9547    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547    7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    7.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    4.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753    7.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2199    7.7807    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
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 14 15  1  0  0  0  0
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 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
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 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  9 37  1  0  0  0  0
M  END
>  <Mol_ID> (545)
545

>  <Formula> (545)
C24H16F6N6O

>  <MolWeight> (545)
518.4138592

>  <Item Name> (545)
RAF265 (CHIR-265)

>  <Catalog Number> (545)
S2161

>  <Synonyms> (545)
N/A

>  <Target> (545)
Raf, VEGFR

>  <Form> (545)
Free Base

>  <URL> (545)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

>  <CAS Number> (545)
927880-90-8

>  <ALogP> (545)
6.469

>  <HBA_Count> (545)
4

>  <HBD_Count> (545)
2

>  <Num_RotatableBonds> (545)
7

$$$$

csChFnd80/05111810222D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.6412   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0123   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7445   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.3734   -6.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5817   -7.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -9.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -9.5521    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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  3  7  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 25 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (546)
546

>  <Formula> (546)
C24H30ClN3O5

>  <MolWeight> (546)
475.9651

>  <Item Name> (546)
ITF2357 (Givinostat)

>  <Catalog Number> (546)
S2170

>  <Synonyms> (546)
N/A

>  <Target> (546)
HDAC

>  <Form> (546)
HCl & hydrate

>  <URL> (546)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

>  <CAS Number> (546)
732302-99-7

>  <ALogP> (546)
4.046

>  <HBA_Count> (546)
3

>  <HBD_Count> (546)
2

>  <Num_RotatableBonds> (546)
9

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/05111810222D

 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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    0.0000    2.9859    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  1  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
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  8 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
M  END
>  <Mol_ID> (547)
547

>  <Formula> (547)
C7H17Cl2N2O3P

>  <MolWeight> (547)
279.101241

>  <Item Name> (547)
Cyclophosphamide monohydrate

>  <Catalog Number> (547)
S2057

>  <Synonyms> (547)
N/A

>  <Target> (547)
DNA alkylator

>  <Form> (547)
Monohydrate

>  <URL> (547)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

>  <CAS Number> (547)
6055-19-2

>  <ALogP> (547)
-0.063

>  <HBA_Count> (547)
2

>  <HBD_Count> (547)
1

>  <Num_RotatableBonds> (547)
5

$$$$
AG14361.cdx
csChFnd80/05111810222D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7536    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    3.6330    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  1  0  0  0  0
M  END
>  <Mol_ID> (548)
548

>  <Formula> (548)
C19H20N4O

>  <MolWeight> (548)
320.3883

>  <Item Name> (548)
AG14361

>  <Catalog Number> (548)
S2178

>  <Synonyms> (548)
N/A

>  <Target> (548)
PARP

>  <Form> (548)
Free Base

>  <URL> (548)
http://www.selleckchem.com/products/AG14361.html

>  <CAS Number> (548)
328543-09-5

>  <ALogP> (548)
2.576

>  <HBA_Count> (548)
2

>  <HBD_Count> (548)
1

>  <Num_RotatableBonds> (548)
3

$$$$
LY2784544.cdx
csChFnd80/05111810222D

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  2 17  1  0  0  0  0
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 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (549)
549

>  <Formula> (549)
C23H25ClFN7O

>  <MolWeight> (549)
469.9423032

>  <Item Name> (549)
Gandotinib (LY2784544)

>  <Catalog Number> (549)
S2179

>  <Synonyms> (549)
N/A

>  <Target> (549)
JAK

>  <Form> (549)
Free Base

>  <URL> (549)
http://www.selleckchem.com/products/LY2784544.html

>  <CAS Number> (549)
1229236-86-5

>  <ALogP> (549)
3.938

>  <HBA_Count> (549)
4

>  <HBD_Count> (549)
2

>  <Num_RotatableBonds> (549)
6

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/05111810222D

 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
    4.0577    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    4.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4826    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9701    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8430    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5315    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5577    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2229    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  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  1  0  0  0  0
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 13  7  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17  9  1  0  0  0  0
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 21 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (550)
550

>  <Formula> (550)
C19H19ClN2

>  <MolWeight> (550)
310.82056

>  <Item Name> (550)
Desloratadine

>  <Catalog Number> (550)
S4012

>  <Synonyms> (550)
N/A

>  <Target> (550)
Histamine Receptor

>  <Form> (550)
Free Base

>  <URL> (550)
http://www.selleckchem.com/products/desloratadine.html

>  <CAS Number> (550)
100643-71-8

>  <ALogP> (550)
4.213

>  <HBA_Count> (550)
1

>  <HBD_Count> (550)
1

>  <Num_RotatableBonds> (550)
0

$$$$
Ornidazole.cdx
csChFnd80/05111810222D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4116    5.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    3.2338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    5.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.8436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    1.4512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1742    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9700    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
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 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (551)
551

>  <Formula> (551)
C7H10ClN3O3

>  <MolWeight> (551)
219.6256

>  <Item Name> (551)
Ornidazole

>  <Catalog Number> (551)
S3121

>  <Synonyms> (551)
N/A

>  <Target> (551)
Antifection

>  <Form> (551)
Free Base

>  <URL> (551)
http://www.selleckchem.com/products/ornidazole.html

>  <CAS Number> (551)
16773-42-5

>  <ALogP> (551)
0.357

>  <HBA_Count> (551)
1

>  <HBD_Count> (551)
1

>  <Num_RotatableBonds> (551)
4

$$$$
Oxybutynin chloride.cdx
csChFnd80/05111810222D

 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
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  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 15  1  0  0  0  0
 15  8  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  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
 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> (552)
552

>  <Formula> (552)
C22H32ClNO3

>  <MolWeight> (552)
393.94738

>  <Item Name> (552)
Oxybutynin chloride

>  <Catalog Number> (552)
S3117

>  <Synonyms> (552)
N/A

>  <Target> (552)
AChR

>  <Form> (552)
Chloride

>  <URL> (552)
http://www.selleckchem.com/products/oxybutynin-chloride.html

>  <CAS Number> (552)
1508-65-2

>  <ALogP> (552)
5.028

>  <HBA_Count> (552)
2

>  <HBD_Count> (552)
0

>  <Num_RotatableBonds> (552)
10

$$$$
MLN9708.cdx
csChFnd80/05111810222D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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MLN9708

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N/A

>  <Target> (553)
Proteasome

>  <Form> (553)
Free Base

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http://www.selleckchem.com/products/MLN9708.html

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1201902-80-8

>  <ALogP> (553)
3.497

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7

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2

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10

$$$$
AVC (sulfanilamide).cdx
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554

>  <Formula> (554)
C6H8N2O2S

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172.20492

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Sulfanilamide

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S1685

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N/A

>  <Target> (554)
Antifection

>  <Form> (554)
Free Base

>  <URL> (554)
http://www.selleckchem.com/products/Sulfanilamide.html

>  <CAS Number> (554)
63-74-1

>  <ALogP> (554)
-0.212

>  <HBA_Count> (554)
2

>  <HBD_Count> (554)
2

>  <Num_RotatableBonds> (554)
1

$$$$
Avasimibe.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (555)
555

>  <Formula> (555)
C29H43NO4S

>  <MolWeight> (555)
501.72102

>  <Item Name> (555)
Avasimibe (CI-1011)

>  <Catalog Number> (555)
S2187

>  <Synonyms> (555)
CI-1011

>  <Target> (555)
P450

>  <Form> (555)
Free Base

>  <URL> (555)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

>  <CAS Number> (555)
166518-60-1

>  <ALogP> (555)
8.227

>  <HBA_Count> (555)
2

>  <HBD_Count> (555)
1

>  <Num_RotatableBonds> (555)
10

$$$$
AZD8931.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (556)
556

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C23H25ClFN5O3

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>  <Item Name> (556)
AZD8931

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S2192

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N/A

>  <Target> (556)
EGFR, HER2

>  <Form> (556)
Free Base

>  <URL> (556)
http://www.selleckchem.com/products/AZD8931.html

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848942-61-0

>  <ALogP> (556)
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5

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2

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7

$$$$
GSK 461364.cdx
csChFnd80/05111810222D

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Microtubule Associated

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Pim

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C26H20F3N7O

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NVP-BHG712

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S2202

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N/A

>  <Target> (561)
VEGFR, Src, Raf, Bcr-Abl

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Free Base

>  <URL> (561)
http://www.selleckchem.com/products/NVP-BHG712.html

>  <CAS Number> (561)
940310-85-0

>  <ALogP> (561)
4.871

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5

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2

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6

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OSI 420.cdx
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>  <Mol_ID> (562)
562

>  <Formula> (562)
C21H22ClN3O4

>  <MolWeight> (562)
415.87008

>  <Item Name> (562)
OSI-420 (Desmethyl Erlotinib)

>  <Catalog Number> (562)
S2205

>  <Synonyms> (562)
CP-473420

>  <Target> (562)
EGFR

>  <Form> (562)
Hydrochloride

>  <URL> (562)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

>  <CAS Number> (562)
183320-51-6

>  <ALogP> (562)
4.283

>  <HBA_Count> (562)
5

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2

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9

$$$$
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>  <Mol_ID> (563)
563

>  <Formula> (563)
C22H19N7O

>  <MolWeight> (563)
397.43256

>  <Item Name> (563)
PIK-293

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S2207

>  <Synonyms> (563)
N/A

>  <Target> (563)
PI3K

>  <Form> (563)
Free Base

>  <URL> (563)
http://www.selleckchem.com/products/PIK-293.html

>  <CAS Number> (563)
900185-01-5

>  <ALogP> (563)
3.162

>  <HBA_Count> (563)
5

>  <HBD_Count> (563)
1

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>  <Mol_ID> (564)
564

>  <Formula> (564)
C19H26O3

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302.40794

>  <Item Name> (564)
Formestane

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S2208

>  <Synonyms> (564)
Lentaron(R), 17-dione, CGP-32349, NSC 282175

>  <Target> (564)
Aromatase

>  <Form> (564)
Free Base

>  <URL> (564)
http://www.selleckchem.com/products/Formestane.html

>  <CAS Number> (564)
566-48-3

>  <ALogP> (564)
3.036

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2

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1

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0

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M  END
>  <Mol_ID> (565)
565

>  <Formula> (565)
C18H16F2N6

>  <MolWeight> (565)
354.3566464

>  <Item Name> (565)
AZ 960

>  <Catalog Number> (565)
S2214

>  <Synonyms> (565)
N/A

>  <Target> (565)
JAK

>  <Form> (565)
Free Base

>  <URL> (565)
http://www.selleckchem.com/products/AZ-960.html

>  <CAS Number> (565)
905586-69-8

>  <ALogP> (565)
4.495

>  <HBA_Count> (565)
2

>  <HBD_Count> (565)
3

>  <Num_RotatableBonds> (565)
5

$$$$
DAPT.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (566)
566

>  <Formula> (566)
C23H26F2N2O4

>  <MolWeight> (566)
432.4603464

>  <Item Name> (566)
DAPT (GSI-IX)

>  <Catalog Number> (566)
S2215

>  <Synonyms> (566)
GSI-IX

>  <Target> (566)
Gamma-secretase, Beta Amyloid

>  <Form> (566)
Free Base

>  <URL> (566)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

>  <CAS Number> (566)
208255-80-5

>  <ALogP> (566)
3.385

>  <HBA_Count> (566)
4

>  <HBD_Count> (566)
2

>  <Num_RotatableBonds> (566)
9

$$$$
Mubritinib.cdx
csChFnd80/05111810222D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (567)
567

>  <Formula> (567)
C25H23F3N4O2

>  <MolWeight> (567)
468.4709296

>  <Item Name> (567)
Mubritinib (TAK 165)

>  <Catalog Number> (567)
S2216

>  <Synonyms> (567)
TAK 165, TAK165

>  <Target> (567)
HER2

>  <Form> (567)
Free Base

>  <URL> (567)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <CAS Number> (567)
366017-09-6

>  <ALogP> (567)
5.844

>  <HBA_Count> (567)
5

>  <HBD_Count> (567)
0

>  <Num_RotatableBonds> (567)
11

$$$$
irinotecan.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (568)
568

>  <Formula> (568)
C33H45ClN4O9

>  <MolWeight> (568)
677.1848

>  <Item Name> (568)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (568)
S2217

>  <Synonyms> (568)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (568)
Topoisomerase

>  <Form> (568)
HCl & trihydrate

>  <URL> (568)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (568)
136572-09-3

>  <ALogP> (568)
3.446

>  <HBA_Count> (568)
6

>  <HBD_Count> (568)
0

>  <Num_RotatableBonds> (568)
5

$$$$
PP442.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (569)
569

>  <Formula> (569)
C16H16N6O

>  <MolWeight> (569)
308.33784

>  <Item Name> (569)
Torkinib (PP242)

>  <Catalog Number> (569)
S2218

>  <Synonyms> (569)
TORKinib

>  <Target> (569)
mTOR

>  <Form> (569)
Free Base

>  <URL> (569)
http://www.selleckchem.com/products/PP242.html

>  <CAS Number> (569)
1092351-67-1

>  <ALogP> (569)
2.908

>  <HBA_Count> (569)
3

>  <HBD_Count> (569)
3

>  <Num_RotatableBonds> (569)
2

$$$$
CYT 387.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (570)
570

>  <Formula> (570)
C23H22N6O2

>  <MolWeight> (570)
414.45978

>  <Item Name> (570)
Momelotinib (CYT387)

>  <Catalog Number> (570)
S2219

>  <Synonyms> (570)
CYT 11387

>  <Target> (570)
JAK

>  <Form> (570)
Free Base

>  <URL> (570)
http://www.selleckchem.com/products/Cyt387.html

>  <CAS Number> (570)
1056634-68-4

>  <ALogP> (570)
2.857

>  <HBA_Count> (570)
4

>  <HBD_Count> (570)
2

>  <Num_RotatableBonds> (570)
6

$$$$
SB 590885.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (571)
571

>  <Formula> (571)
C27H27N5O2

>  <MolWeight> (571)
453.53558

>  <Item Name> (571)
SB590885

>  <Catalog Number> (571)
S2220

>  <Synonyms> (571)
GSK2118436

>  <Target> (571)
Raf

>  <Form> (571)
Free Base

>  <URL> (571)
http://www.selleckchem.com/products/SB590885.html

>  <CAS Number> (571)
405554-55-4

>  <ALogP> (571)
4.503

>  <HBA_Count> (571)
4

>  <HBD_Count> (571)
1

>  <Num_RotatableBonds> (571)
7

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (572)
572

>  <Formula> (572)
C22H18O11

>  <MolWeight> (572)
458.37172

>  <Item Name> (572)
(-)-Epigallocatechin gallate

>  <Catalog Number> (572)
S2250

>  <Synonyms> (572)
EGCG

>  <Target> (572)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (572)
Free Base

>  <URL> (572)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

>  <CAS Number> (572)
989-51-5

>  <ALogP> (572)
3.097

>  <HBA_Count> (572)
3

>  <HBD_Count> (572)
8

>  <Num_RotatableBonds> (572)
4

$$$$
(+)-Usniacin.cdx
csChFnd80/05111810222D

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    3.6289    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3450    3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    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> (573)
573

>  <Formula> (573)
C18H16O7

>  <MolWeight> (573)
344.31544

>  <Item Name> (573)
(+)-Usniacin (D-Usnic acid)

>  <Catalog Number> (573)
S2252

>  <Synonyms> (573)
D-Usnic acid

>  <Target> (573)
Others

>  <Form> (573)
Free Base

>  <URL> (573)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

>  <CAS Number> (573)
7562-61-0

>  <ALogP> (573)
1.087

>  <HBA_Count> (573)
4

>  <HBD_Count> (573)
3

>  <Num_RotatableBonds> (573)
2

$$$$
3-Indolebutyric acid.cdx
csChFnd80/05111810222D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    3.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    1.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    1.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1868    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (574)
574

>  <Formula> (574)
C12H13NO2

>  <MolWeight> (574)
203.23712

>  <Item Name> (574)
3-Indolebutyric acid (IBA)

>  <Catalog Number> (574)
S2253

>  <Synonyms> (574)
IBA

>  <Target> (574)
Others

>  <Form> (574)
Free Base

>  <URL> (574)
http://www.selleckchem.com/products/3-Indolebutyric-acid(IBA).html

>  <CAS Number> (574)
133-32-4

>  <ALogP> (574)
2.7

>  <HBA_Count> (574)
1

>  <HBD_Count> (574)
1

>  <Num_RotatableBonds> (574)
4

$$$$
4-Methylumbelliferone.cdx
csChFnd80/05111810222D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
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 10  6  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (575)
575

>  <Formula> (575)
C10H8O3

>  <MolWeight> (575)
176.16872

>  <Item Name> (575)
4-Methylumbelliferone (4-MU)

>  <Catalog Number> (575)
S2256

>  <Synonyms> (575)
4-MU

>  <Target> (575)
Others

>  <Form> (575)
Free Base

>  <URL> (575)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

>  <CAS Number> (575)
90-33-5

>  <ALogP> (575)
2.104

>  <HBA_Count> (575)
2

>  <HBD_Count> (575)
1

>  <Num_RotatableBonds> (575)
0

$$$$
AESCULIN.cdx
csChFnd80/05111810222D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    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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 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (576)
576

>  <Formula> (576)
C15H16O9

>  <MolWeight> (576)
340.28214

>  <Item Name> (576)
Aesculin (Esculin)

>  <Catalog Number> (576)
S2258

>  <Synonyms> (576)
Esculin

>  <Target> (576)
Others

>  <Form> (576)
Free Base

>  <URL> (576)
http://www.selleckchem.com/products/Aesculin(Esculin).html

>  <CAS Number> (576)
531-75-9

>  <ALogP> (576)
-0.514

>  <HBA_Count> (576)
4

>  <HBD_Count> (576)
5

>  <Num_RotatableBonds> (576)
3

$$$$
Amygdalin.cdx
csChFnd80/05111810222D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082   10.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    9.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207   11.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   11.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 24  1  0  0  0  0
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M  END
>  <Mol_ID> (577)
577

>  <Formula> (577)
C20H27NO11

>  <MolWeight> (577)
457.42848

>  <Item Name> (577)
Amygdalin

>  <Catalog Number> (577)
S2260

>  <Synonyms> (577)
N/A

>  <Target> (577)
Others

>  <Form> (577)
Free Base

>  <URL> (577)
http://www.selleckchem.com/products/Amygdalin.html

>  <CAS Number> (577)
29883-15-6

>  <ALogP> (577)
-2.403

>  <HBA_Count> (577)
4

>  <HBD_Count> (577)
7

>  <Num_RotatableBonds> (577)
7

$$$$
Andrographolide.cdx
csChFnd80/05111810222D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2647    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> (578)
578

>  <Formula> (578)
C20H30O5

>  <MolWeight> (578)
350.4492

>  <Item Name> (578)
Andrographolide

>  <Catalog Number> (578)
S2261

>  <Synonyms> (578)
N/A

>  <Target> (578)
NF-¦ÊB

>  <Form> (578)
Free Base

>  <URL> (578)
http://www.selleckchem.com/products/Andrographolide.html

>  <CAS Number> (578)
5508-58-7

>  <ALogP> (578)
2.056

>  <HBA_Count> (578)
2

>  <HBD_Count> (578)
3

>  <Num_RotatableBonds> (578)
3

$$$$
Apigenin.cdx
csChFnd80/05111810222D

 20 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (579)
579

>  <Formula> (579)
C15H10O5

>  <MolWeight> (579)
270.2369

>  <Item Name> (579)
Apigenin

>  <Catalog Number> (579)
S2262

>  <Synonyms> (579)
N/A

>  <Target> (579)
P450

>  <Form> (579)
Free Base

>  <URL> (579)
http://www.selleckchem.com/products/Apigenin.html

>  <CAS Number> (579)
520-36-5

>  <ALogP> (579)
2.41

>  <HBA_Count> (579)
2

>  <HBD_Count> (579)
3

>  <Num_RotatableBonds> (579)
1

$$$$
Arbutin.cdx
csChFnd80/05111810222D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (580)
580

>  <Formula> (580)
C12H16O7

>  <MolWeight> (580)
272.25124

>  <Item Name> (580)
Arbutin (Uva, p-Arbutin)

>  <Catalog Number> (580)
S2263

>  <Synonyms> (580)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside

>  <Target> (580)
Estrogen/progestogen Receptor

>  <Form> (580)
Free Base

>  <URL> (580)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

>  <CAS Number> (580)
497-76-7

>  <ALogP> (580)
-0.584

>  <HBA_Count> (580)
2

>  <HBD_Count> (580)
5

>  <Num_RotatableBonds> (580)
3

$$$$
Ipriflavone.cdx
csChFnd80/05111810222D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (581)
581

>  <Formula> (581)
C18H16O3

>  <MolWeight> (581)
280.31784

>  <Item Name> (581)
Ipriflavone

>  <Catalog Number> (581)
S2422

>  <Synonyms> (581)
N/A

>  <Target> (581)
Others

>  <Form> (581)
Free Base

>  <URL> (581)
http://www.selleckchem.com/products/ipriflavone.html

>  <CAS Number> (581)
35212-22-7

>  <ALogP> (581)
3.576

>  <HBA_Count> (581)
3

>  <HBD_Count> (581)
0

>  <Num_RotatableBonds> (581)
3

$$$$
Asiatic acid.cdx
csChFnd80/05111810222D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (582)
582

>  <Formula> (582)
C30H48O5

>  <MolWeight> (582)
488.69912

>  <Item Name> (582)
Asiatic acid

>  <Catalog Number> (582)
S2266

>  <Synonyms> (582)
N/A

>  <Target> (582)
p38 MAPK

>  <Form> (582)
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AChR

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  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  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  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 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 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  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 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (587)
587

>  <Formula> (587)
C24H33ClN4O6

>  <MolWeight> (587)
508.99502

>  <Item Name> (587)
Belnacasan (VX-765)

>  <Catalog Number> (587)
S2228

>  <Synonyms> (587)
N/A

>  <Target> (587)
Caspase

>  <Form> (587)
Free Base

>  <URL> (587)
http://www.selleckchem.com/products/VX-765.html

>  <CAS Number> (587)
273404-37-8

>  <ALogP> (587)
1.698

>  <HBA_Count> (587)
6

>  <HBD_Count> (587)
3

>  <Num_RotatableBonds> (587)
8

$$$$
Bengenin.cdx
csChFnd80/05111810222D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8903    0.0000 H   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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  6  0  0  0
  5 16  1  6  0  0  0
  1 17  1  1  0  0  0
  3 18  1  1  0  0  0
  4 19  1  1  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (588)
588

>  <Formula> (588)
C14H16O9

>  <MolWeight> (588)
328.27144

>  <Item Name> (588)
Bergenin (Cuscutin)

>  <Catalog Number> (588)
S2270

>  <Synonyms> (588)
Cuscutin

>  <Target> (588)
Others

>  <Form> (588)
Free Base

>  <URL> (588)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

>  <CAS Number> (588)
477-90-7

>  <ALogP> (588)
-0.849

>  <HBA_Count> (588)
4

>  <HBD_Count> (588)
5

>  <Num_RotatableBonds> (588)
2

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/05111810222D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 N   0  3  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
    7.2704    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    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
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7357    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1662    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7739    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    0.0802    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (589)
589

>  <Formula> (589)
C20H18ClNO4

>  <MolWeight> (589)
371.81422

>  <Item Name> (589)
Berberine chloride

>  <Catalog Number> (589)
S2271

>  <Synonyms> (589)
N/A

>  <Target> (589)
Antifection

>  <Form> (589)
chloride

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

>  <CAS Number> (589)
633-65-8

>  <ALogP> (589)
1.289

>  <HBA_Count> (589)
4

>  <HBD_Count> (589)
0

>  <Num_RotatableBonds> (589)
2

$$$$
Bilobalide.cdx
csChFnd80/05111810222D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    3.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9921    3.4147    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2921    1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    2.0832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    4.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    2.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.1773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5842    2.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770    2.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    1.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6271    0.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.9586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  6  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  6  0  0  0
 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
 10 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  1  0  0  0
  8 24  1  1  0  0  0
  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (590)
590

>  <Formula> (590)
C15H18O8

>  <MolWeight> (590)
326.29862

>  <Item Name> (590)
Bilobalide

>  <Catalog Number> (590)
S2276

>  <Synonyms> (590)
N/A

>  <Target> (590)
Others

>  <Form> (590)
Free Base

>  <URL> (590)
http://www.selleckchem.com/products/Bilobalide.html

>  <CAS Number> (590)
33570-04-6

>  <ALogP> (590)
-0.641

>  <HBA_Count> (590)
6

>  <HBD_Count> (590)
1

>  <Num_RotatableBonds> (590)
1

$$$$
Caffeic acid.cdx
csChFnd80/05111810222D

 13 13  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
    1.2124    2.1024    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
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    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
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    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
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (591)
591

>  <Formula> (591)
C9H8O4

>  <MolWeight> (591)
180.15742

>  <Item Name> (591)
Caffeic acid

>  <Catalog Number> (591)
S2277

>  <Synonyms> (591)
N/A

>  <Target> (591)
Others

>  <Form> (591)
Free Base

>  <URL> (591)
http://www.selleckchem.com/products/Caffeic-acid.html

>  <CAS Number> (591)
331-39-5

>  <ALogP> (591)
1.443

>  <HBA_Count> (591)
1

>  <HBD_Count> (591)
2

>  <Num_RotatableBonds> (591)
2

$$$$
Chlorogenic acid.cdx
csChFnd80/05111810222D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
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 10 12  2  0  0  0  0
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 17 18  2  0  0  0  0
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 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (592)
592

>  <Formula> (592)
C16H18O9

>  <MolWeight> (592)
354.30872

>  <Item Name> (592)
Chlorogenic acid

>  <Catalog Number> (592)
S2280

>  <Synonyms> (592)
N/A

>  <Target> (592)
Others

>  <Form> (592)
Free Base

>  <URL> (592)
http://www.selleckchem.com/products/Chlorogenic-acid.html

>  <CAS Number> (592)
327-97-9

>  <ALogP> (592)
-0.34

>  <HBA_Count> (592)
3

>  <HBD_Count> (592)
4

>  <Num_RotatableBonds> (592)
5

$$$$
Chrysin.cdx
csChFnd80/05111810222D

 19 21  0  0  0  0  0  0  0  0999 V2000
    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
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (593)
593

>  <Formula> (593)
C15H10O4

>  <MolWeight> (593)
254.2375

>  <Item Name> (593)
Chrysin

>  <Catalog Number> (593)
S2281

>  <Synonyms> (593)
N/A

>  <Target> (593)
Others

>  <Form> (593)
Free Base

>  <URL> (593)
http://www.selleckchem.com/products/Chrysin.html

>  <CAS Number> (593)
480-40-0

>  <ALogP> (593)
2.652

>  <HBA_Count> (593)
2

>  <HBD_Count> (593)
2

>  <Num_RotatableBonds> (593)
1

$$$$
Cinchonidine.cdx
csChFnd80/05111810222D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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  1  2  2  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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  2  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  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 17 16  1  0  0  0  0
 13 18  1  0  0  0  0
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 20 21  2  0  0  0  0
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 12 23  1  1  0  0  0
 19 24  1  1  0  0  0
M  END
>  <Mol_ID> (594)
594

>  <Formula> (594)
C19H22N2O

>  <MolWeight> (594)
294.39078

>  <Item Name> (594)
Cinchonidine

>  <Catalog Number> (594)
S2282

>  <Synonyms> (594)
N/A

>  <Target> (594)
Antifection

>  <Form> (594)
Free Base

>  <URL> (594)
http://www.selleckchem.com/products/Cinchonidine.html

>  <CAS Number> (594)
485-71-2

>  <ALogP> (594)
2.75

>  <HBA_Count> (594)
1

>  <HBD_Count> (594)
1

>  <Num_RotatableBonds> (594)
3

$$$$
Cryptotanshinone.cdx
csChFnd80/05111810222D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  2  0  0  0  0
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 10  5  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
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 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (595)
595

>  <Formula> (595)
C19H20O3

>  <MolWeight> (595)
296.3603

>  <Item Name> (595)
Cryptotanshinone

>  <Catalog Number> (595)
S2285

>  <Synonyms> (595)
N/A

>  <Target> (595)
STAT

>  <Form> (595)
Free Base

>  <URL> (595)
http://www.selleckchem.com/products/Cryptotanshinone.html

>  <CAS Number> (595)
35825-57-1

>  <ALogP> (595)
3.761

>  <HBA_Count> (595)
3

>  <HBD_Count> (595)
0

>  <Num_RotatableBonds> (595)
0

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/05111810222D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    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
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   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
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    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 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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 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
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 18 19  1  0  0  0  0
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 23 27  2  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <Mol_ID> (596)
596

>  <Formula> (596)
C20H25ClN2O5

>  <MolWeight> (596)
408.8759

>  <Item Name> (596)
Amlodipine (Norvasc)

>  <Catalog Number> (596)
S1905

>  <Synonyms> (596)
Istin, Norvasc, Caduet

>  <Target> (596)
Calcium Channel

>  <Form> (596)
Free Base

>  <URL> (596)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

>  <CAS Number> (596)
88150-42-9

>  <ALogP> (596)
1.576

>  <HBA_Count> (596)
5

>  <HBD_Count> (596)
2

>  <Num_RotatableBonds> (596)
10

$$$$
Cyclosporin A.cdx
csChFnd80/05111810222D

 85 85  0  0  0  0  0  0  0  0999 V2000
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    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   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
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   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
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M  END
>  <Mol_ID> (597)
597

>  <Formula> (597)
C62H111N11O12

>  <MolWeight> (597)
1202.61124

>  <Item Name> (597)
Cyclosporin A (Cyclosporine A)

>  <Catalog Number> (597)
S2286

>  <Synonyms> (597)
Cyclosporine A

>  <Target> (597)
phosphatase

>  <Form> (597)
Free Base

>  <URL> (597)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (597)
59865-13-3

>  <ALogP> (597)
4.333

>  <HBA_Count> (597)
11

>  <HBD_Count> (597)
5

>  <Num_RotatableBonds> (597)
15

$$$$
Cytisine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (598)
598

>  <Formula> (598)
C11H14N2O

>  <MolWeight> (598)
190.24166

>  <Item Name> (598)
Cytisine (Baphitoxine, Sophorine)

>  <Catalog Number> (598)
S2287

>  <Synonyms> (598)
Baphitoxine, Sophorine

>  <Target> (598)
AChR

>  <Form> (598)
Free Base

>  <URL> (598)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

>  <CAS Number> (598)
485-35-8

>  <ALogP> (598)
-0.338

>  <HBA_Count> (598)
1

>  <HBD_Count> (598)
1

>  <Num_RotatableBonds> (598)
0

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/05111810222D

 12 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (599)
599

>  <Formula> (599)
C7H16ClNO3

>  <MolWeight> (599)
197.65984

>  <Item Name> (599)
DL-Carnitine hydrochloride

>  <Catalog Number> (599)
S2293

>  <Synonyms> (599)
N/A

>  <Target> (599)
Others

>  <Form> (599)
Hydrochloride

>  <URL> (599)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

>  <CAS Number> (599)
461-05-2

>  <ALogP> (599)
-4.49

>  <HBA_Count> (599)
1

>  <HBD_Count> (599)
1

>  <Num_RotatableBonds> (599)
4

$$$$
Emodin.cdx
csChFnd80/05111810222D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (600)
600

>  <Formula> (600)
C15H10O5

>  <MolWeight> (600)
270.2369

>  <Item Name> (600)
Emodin

>  <Catalog Number> (600)
S2295

>  <Synonyms> (600)
N/A

>  <Target> (600)
Dehydrogenase

>  <Form> (600)
Free Base

>  <URL> (600)
http://www.selleckchem.com/products/Emodin.html

>  <CAS Number> (600)
518-82-1

>  <ALogP> (600)
2.568

>  <HBA_Count> (600)
2

>  <HBD_Count> (600)
3

>  <Num_RotatableBonds> (600)
0

$$$$
Enoxolone.cdx
csChFnd80/05111810222D

 38 42  0  0  0  0  0  0  0  0999 V2000
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    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  0  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  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8977    8.6851    0.0000 O   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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 19 20  1  0  0  0  0
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 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
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  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
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 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
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 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (601)
601

>  <Formula> (601)
C30H46O4

>  <MolWeight> (601)
470.68384

>  <Item Name> (601)
Enoxolone (Glycyrrhetin)

>  <Catalog Number> (601)
S2296

>  <Synonyms> (601)
Glycyrrhetin, Uralenic acid

>  <Target> (601)
Dehydrogenase

>  <Form> (601)
Free Base

>  <URL> (601)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

>  <CAS Number> (601)
471-53-4

>  <ALogP> (601)
5.656

>  <HBA_Count> (601)
2

>  <HBD_Count> (601)
1

>  <Num_RotatableBonds> (601)
1

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/05111810222D

 27 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
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    3.6331    2.1000    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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    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
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 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
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  2 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (602)
602

>  <Formula> (602)
C20H16N2O5

>  <MolWeight> (602)
364.35144

>  <Item Name> (602)
10-Hydroxycamptothecin

>  <Catalog Number> (602)
S2423

>  <Synonyms> (602)
N/A

>  <Target> (602)
Topoisomerase

>  <Form> (602)
Free Base

>  <URL> (602)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (602)
19685-09-7

>  <ALogP> (602)
1.504

>  <HBA_Count> (602)
4

>  <HBD_Count> (602)
1

>  <Num_RotatableBonds> (602)
1

$$$$
Fisetin.cdx
csChFnd80/05111810222D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    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
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 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
M  END
>  <Mol_ID> (603)
603

>  <Formula> (603)
C15H10O6

>  <MolWeight> (603)
286.2363

>  <Item Name> (603)
Fisetin (Fustel)

>  <Catalog Number> (603)
S2298

>  <Synonyms> (603)
Fustel, Viset

>  <Target> (603)
Sirtuin

>  <Form> (603)
Free Base

>  <URL> (603)
http://www.selleckchem.com/products/Fisetin(Fustel).html

>  <CAS Number> (603)
528-48-3

>  <ALogP> (603)
1.872

>  <HBA_Count> (603)
2

>  <HBD_Count> (603)
4

>  <Num_RotatableBonds> (603)
1

$$$$
Formononetin.cdx
csChFnd80/05111810222D

 20 22  0  0  0  0  0  0  0  0999 V2000
    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
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    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
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0  0  0  0
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 10  2  1  0  0  0  0
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  7 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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 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (604)
604

>  <Formula> (604)
C16H12O4

>  <MolWeight> (604)
268.26408

>  <Item Name> (604)
Formononetin (Formononetol)

>  <Catalog Number> (604)
S2299

>  <Synonyms> (604)
Biochanin B, Formononetol

>  <Target> (604)
Others

>  <Form> (604)
Free Base

>  <URL> (604)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

>  <CAS Number> (604)
485-72-3

>  <ALogP> (604)
2.608

>  <HBA_Count> (604)
3

>  <HBD_Count> (604)
1

>  <Num_RotatableBonds> (604)
2

$$$$
Fumalic acid.cdx
csChFnd80/05111810222D

 14 14  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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    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (605)
605

>  <Formula> (605)
C10H10O4

>  <MolWeight> (605)
194.184

>  <Item Name> (605)
Fumalic acid (Ferulic acid)

>  <Catalog Number> (605)
S2300

>  <Synonyms> (605)
Ferulic acid

>  <Target> (605)
Others

>  <Form> (605)
Free Base

>  <URL> (605)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

>  <CAS Number> (605)
1135-24-6

>  <ALogP> (605)
1.669

>  <HBA_Count> (605)
2

>  <HBD_Count> (605)
1

>  <Num_RotatableBonds> (605)
3

$$$$
Gramine.cdx
csChFnd80/05111810222D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (606)
606

>  <Formula> (606)
C11H14N2

>  <MolWeight> (606)
174.24226

>  <Item Name> (606)
Gramine

>  <Catalog Number> (606)
S2304

>  <Synonyms> (606)
N/A

>  <Target> (606)
Others

>  <Form> (606)
Free Base

>  <URL> (606)
http://www.selleckchem.com/products/Gramine.html

>  <CAS Number> (606)
87-52-5

>  <ALogP> (606)
2.197

>  <HBA_Count> (606)
0

>  <HBD_Count> (606)
1

>  <Num_RotatableBonds> (606)
2

$$$$

csChFnd80/05111810222D

 67 73  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (607)
607

>  <Formula> (607)
C47H80O17

>  <MolWeight> (607)
917.1279

>  <Item Name> (607)
Gynostemma Extract

>  <Catalog Number> (607)
S2306

>  <Synonyms> (607)
N/A

>  <Target> (607)
Others

>  <Form> (607)
Free Base

>  <URL> (607)
http://www.selleckchem.com/products/Gynostemma-Extract.html

>  <CAS Number> (607)
80321-63-7

>  <ALogP> (607)
1.059

>  <HBA_Count> (607)
6

>  <HBD_Count> (607)
11

>  <Num_RotatableBonds> (607)
12

$$$$
Rotundine.cdx
csChFnd80/05111810222D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (608)
608

>  <Formula> (608)
C21H25NO4

>  <MolWeight> (608)
355.4275

>  <Item Name> (608)
Rotundine

>  <Catalog Number> (608)
S2437

>  <Synonyms> (608)
N/A

>  <Target> (608)
Dopamine Receptor

>  <Form> (608)
Free Base

>  <URL> (608)
http://www.selleckchem.com/products/rotundine.html

>  <CAS Number> (608)
483-14-7

>  <ALogP> (608)
3.599

>  <HBA_Count> (608)
4

>  <HBD_Count> (608)
0

>  <Num_RotatableBonds> (608)
4

$$$$
Tolbutamide.cdx
csChFnd80/05111810222D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (609)
609

>  <Formula> (609)
C12H18N2O3S

>  <MolWeight> (609)
270.34792

>  <Item Name> (609)
Tolbutamide

>  <Catalog Number> (609)
S2443

>  <Synonyms> (609)
N/A

>  <Target> (609)
Potassium Channel

>  <Form> (609)
Free Base

>  <URL> (609)
http://www.selleckchem.com/products/tolbutamide.html

>  <CAS Number> (609)
64-77-7

>  <ALogP> (609)
2.336

>  <HBA_Count> (609)
3

>  <HBD_Count> (609)
2

>  <Num_RotatableBonds> (609)
5

$$$$
Hesperetin.cdx
csChFnd80/05111810222D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    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  6  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
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (610)
610

>  <Formula> (610)
C16H14O6

>  <MolWeight> (610)
302.27876

>  <Item Name> (610)
Hesperetin

>  <Catalog Number> (610)
S2308

>  <Synonyms> (610)
N/A

>  <Target> (610)
Histamine Receptor

>  <Form> (610)
Free Base

>  <URL> (610)
http://www.selleckchem.com/products/Hesperetin.html

>  <CAS Number> (610)
520-33-2

>  <ALogP> (610)
2.357

>  <HBA_Count> (610)
3

>  <HBD_Count> (610)
3

>  <Num_RotatableBonds> (610)
2

$$$$
Hesperidin.cdx
csChFnd80/05111810222D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  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 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  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 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (611)
611

>  <Formula> (611)
C28H34O15

>  <MolWeight> (611)
610.56056

>  <Item Name> (611)
Hesperidin

>  <Catalog Number> (611)
S2309

>  <Synonyms> (611)
N/A

>  <Target> (611)
NULL

>  <Form> (611)
Free Base

>  <URL> (611)
http://www.selleckchem.com/products/Hesperidin.html

>  <CAS Number> (611)
520-26-3

>  <ALogP> (611)
-0.431

>  <HBA_Count> (611)
7

>  <HBD_Count> (611)
8

>  <Num_RotatableBonds> (611)
7

$$$$
Honokiol.cdx
csChFnd80/05111810222D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (612)
612

>  <Formula> (612)
C18H18O2

>  <MolWeight> (612)
266.33432

>  <Item Name> (612)
Honokiol

>  <Catalog Number> (612)
S2310

>  <Synonyms> (612)
N/A

>  <Target> (612)
Akt, MEK

>  <Form> (612)
Free Base

>  <URL> (612)
http://www.selleckchem.com/products/Honokiol.html

>  <CAS Number> (612)
35354-74-6

>  <ALogP> (612)
4.88

>  <HBA_Count> (612)
0

>  <HBD_Count> (612)
2

>  <Num_RotatableBonds> (612)
5

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/05111810222D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  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  2  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  0  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
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    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    9.0374    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
  5 18  1  1  0  0  0
  4 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
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 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
M  END
>  <Mol_ID> (613)
613

>  <Formula> (613)
C24H40O4

>  <MolWeight> (613)
392.572

>  <Item Name> (613)
Hyodeoxycholic acid (HDCA)

>  <Catalog Number> (613)
S2311

>  <Synonyms> (613)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA

>  <Target> (613)
Others

>  <Form> (613)
Free Base

>  <URL> (613)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

>  <CAS Number> (613)
83-49-8

>  <ALogP> (613)
4.014

>  <HBA_Count> (613)
1

>  <HBD_Count> (613)
2

>  <Num_RotatableBonds> (613)
4

$$$$
Icariin.cdx
csChFnd80/05111810222D

 48 52  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (614)
614

>  <Formula> (614)
C33H40O15

>  <MolWeight> (614)
676.6617

>  <Item Name> (614)
Icariin

>  <Catalog Number> (614)
S2312

>  <Synonyms> (614)
N/A

>  <Target> (614)
PDE

>  <Form> (614)
Free Base

>  <URL> (614)
http://www.selleckchem.com/products/Icariin.html

>  <CAS Number> (614)
489-32-7

>  <ALogP> (614)
0.983

>  <HBA_Count> (614)
7

>  <HBD_Count> (614)
8

>  <Num_RotatableBonds> (614)
9

$$$$
Indole-3-carbinol.cdx
csChFnd80/05111810222D

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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5398    4.2218    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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  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (615)
615

>  <Formula> (615)
C9H9NO

>  <MolWeight> (615)
147.17386

>  <Item Name> (615)
Indole-3-carbinol

>  <Catalog Number> (615)
S2313

>  <Synonyms> (615)
N/A

>  <Target> (615)
NF-¦ÊB

>  <Form> (615)
Free Base

>  <URL> (615)
http://www.selleckchem.com/products/Indole-3-carbinol.html

>  <CAS Number> (615)
700-06-1

>  <ALogP> (615)
1.518

>  <HBA_Count> (615)
0

>  <HBD_Count> (615)
2

>  <Num_RotatableBonds> (615)
1

$$$$
Kaempferol.cdx
csChFnd80/05111810222D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (616)
616

>  <Formula> (616)
C15H10O6

>  <MolWeight> (616)
286.2363

>  <Item Name> (616)
Kaempferol

>  <Catalog Number> (616)
S2314

>  <Synonyms> (616)
N/A

>  <Target> (616)
Others

>  <Form> (616)
Free Base

>  <URL> (616)
http://www.selleckchem.com/products/Kaempferol.html

>  <CAS Number> (616)
520-18-3

>  <ALogP> (616)
1.872

>  <HBA_Count> (616)
2

>  <HBD_Count> (616)
4

>  <Num_RotatableBonds> (616)
1

$$$$
Kinetin.cdx
csChFnd80/05111810222D

 16 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
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  1  2  2  0  0  0  0
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 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (617)
617

>  <Formula> (617)
C10H9N5O

>  <MolWeight> (617)
215.21136

>  <Item Name> (617)
Kinetin (6-Furfuryladenine)

>  <Catalog Number> (617)
S2316

>  <Synonyms> (617)
6-Furfuryladenine, N6-Furfuryladenine, 6-Furfurylaminopurine,Cytokinin

>  <Target> (617)
Others

>  <Form> (617)
Free Base

>  <URL> (617)
http://www.selleckchem.com/products/Kinetin(6-Furfuryladenine).html

>  <CAS Number> (617)
525-79-1

>  <ALogP> (617)
0.875

>  <HBA_Count> (617)
4

>  <HBD_Count> (617)
2

>  <Num_RotatableBonds> (617)
3

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/05111810222D

 12 11  0  0  0  0  0  0  0  0999 V2000
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    3.4951    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    2.0951    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5903    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  1  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (618)
618

>  <Formula> (618)
C6H14O6

>  <MolWeight> (618)
182.17176

>  <Item Name> (618)
L (+)-Rhamnose Monohydrate

>  <Catalog Number> (618)
S2317

>  <Synonyms> (618)
N/A

>  <Target> (618)
Others

>  <Form> (618)
Monohydrate

>  <URL> (618)
http://www.selleckchem.com/products/L(+)-Rhamnose-Monohydrate.html

>  <CAS Number> (618)
10030-85-0

>  <ALogP> (618)
-1.833

>  <HBA_Count> (618)
1

>  <HBD_Count> (618)
3

>  <Num_RotatableBonds> (618)
0

$$$$
Luteolin.cdx
csChFnd80/05111810222D

 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
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    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
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 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (619)
619

>  <Formula> (619)
C15H10O6

>  <MolWeight> (619)
286.2363

>  <Item Name> (619)
Luteolin

>  <Catalog Number> (619)
S2320

>  <Synonyms> (619)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (619)
PDE

>  <Form> (619)
Free Base

>  <URL> (619)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

>  <CAS Number> (619)
491-70-3

>  <ALogP> (619)
2.168

>  <HBA_Count> (619)
2

>  <HBD_Count> (619)
4

>  <Num_RotatableBonds> (619)
1

$$$$
Magnolol.cdx
csChFnd80/05111810222D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  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
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 13 14  1  0  0  0  0
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  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (620)
620

>  <Formula> (620)
C18H18O2

>  <MolWeight> (620)
266.33432

>  <Item Name> (620)
Magnolol

>  <Catalog Number> (620)
S2321

>  <Synonyms> (620)
2,2'-Bichavicol

>  <Target> (620)
NF-¦ÊB

>  <Form> (620)
Free Base

>  <URL> (620)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

>  <CAS Number> (620)
528-43-8

>  <ALogP> (620)
4.88

>  <HBA_Count> (620)
0

>  <HBD_Count> (620)
2

>  <Num_RotatableBonds> (620)
5

$$$$
matrine.cdx
csChFnd80/05111810222D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  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  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.6000    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
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13  6  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (621)
621

>  <Formula> (621)
C15H24N2O

>  <MolWeight> (621)
248.36386

>  <Item Name> (621)
Matrine ((+)-Matrine)

>  <Catalog Number> (621)
S2322

>  <Synonyms> (621)
(+)-Matrine

>  <Target> (621)
Opioid Receptor

>  <Form> (621)
Free Base

>  <URL> (621)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (621)
519-02-8

>  <ALogP> (621)
1.417

>  <HBA_Count> (621)
1

>  <HBD_Count> (621)
0

>  <Num_RotatableBonds> (621)
0

$$$$
Methyl-Hesperidin.cdx
csChFnd80/05111810222D

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.3771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.9771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    7.2771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.9771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    9.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    7.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    5.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    5.1795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    5.8795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4702    7.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0991    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9488    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7364    7.9795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.5819    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1571    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7902   11.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
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 23 40  2  0  0  0  0
 31 41  1  0  0  0  0
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M  END
>  <Mol_ID> (622)
622

>  <Formula> (622)
C29H38O16

>  <MolWeight> (622)
642.60242

>  <Item Name> (622)
Methyl-Hesperidin

>  <Catalog Number> (622)
S2323

>  <Synonyms> (622)
N/A

>  <Target> (622)
Others

>  <Form> (622)
Free Base

>  <URL> (622)
http://www.selleckchem.com/products/Methyl-Hesperidin.html

>  <CAS Number> (622)
11013-97-1

>  <ALogP> (622)
-0.79

>  <HBA_Count> (622)
7

>  <HBD_Count> (622)
8

>  <Num_RotatableBonds> (622)
7

$$$$
Morin.cdx
csChFnd80/05111810222D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (623)
623

>  <Formula> (623)
C15H12O8

>  <MolWeight> (623)
320.25098

>  <Item Name> (623)
Morin hydrate (Aurantica)

>  <Catalog Number> (623)
S2325

>  <Synonyms> (623)
N/A

>  <Target> (623)
Others

>  <Form> (623)
Hydrate

>  <URL> (623)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

>  <CAS Number> (623)
6202-27-3

>  <ALogP> (623)
1.423

>  <HBA_Count> (623)
2

>  <HBD_Count> (623)
5

>  <Num_RotatableBonds> (623)
1

$$$$
Myricetin.cdx
csChFnd80/05111810222D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (624)
624

>  <Formula> (624)
C15H10O8

>  <MolWeight> (624)
318.2351

>  <Item Name> (624)
Myricetin (Cannabiscetin)

>  <Catalog Number> (624)
S2326

>  <Synonyms> (624)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (624)
NULL

>  <Form> (624)
Free Base

>  <URL> (624)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

>  <CAS Number> (624)
529-44-2

>  <ALogP> (624)
1.388

>  <HBA_Count> (624)
2

>  <HBD_Count> (624)
6

>  <Num_RotatableBonds> (624)
1

$$$$
Myricitrin.cdx
csChFnd80/05111810222D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   10.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 24 14  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  6  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 26 33  1  6  0  0  0
M  END
>  <Mol_ID> (625)
625

>  <Formula> (625)
C21H20O12

>  <MolWeight> (625)
464.3763

>  <Item Name> (625)
Myricitrin (Myricitrine)

>  <Catalog Number> (625)
S2327

>  <Synonyms> (625)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside

>  <Target> (625)
PKC

>  <Form> (625)
Free Base

>  <URL> (625)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

>  <CAS Number> (625)
17912-87-7

>  <ALogP> (625)
0.347

>  <HBA_Count> (625)
4

>  <HBD_Count> (625)
8

>  <Num_RotatableBonds> (625)
3

$$$$
Nalidixic acid.cdx
csChFnd80/05111810222D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (626)
626

>  <Formula> (626)
C12H12N2O3

>  <MolWeight> (626)
232.23528

>  <Item Name> (626)
Nalidixic acid (NegGram)

>  <Catalog Number> (626)
S2328

>  <Synonyms> (626)
NegGram, Nevigramon, Nalidixin, Uronidix

>  <Target> (626)
Topoisomerase

>  <Form> (626)
Free Base

>  <URL> (626)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

>  <CAS Number> (626)
389-08-2

>  <ALogP> (626)
1.176

>  <HBA_Count> (626)
3

>  <HBD_Count> (626)
0

>  <Num_RotatableBonds> (626)
2

$$$$
Naringin.cdx
csChFnd80/05111810222D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    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
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 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 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (627)
627

>  <Formula> (627)
C27H32O14

>  <MolWeight> (627)
580.53458

>  <Item Name> (627)
Naringin (Naringoside)

>  <Catalog Number> (627)
S2329

>  <Synonyms> (627)
Naringoside, Naringenine-7-rhamnosidoglucoside

>  <Target> (627)
P450 (e.g. CYP17)

>  <Form> (627)
Free Base

>  <URL> (627)
http://www.selleckchem.com/products/Naringin(Naringoside).html

>  <CAS Number> (627)
10236-47-2

>  <ALogP> (627)
-0.415

>  <HBA_Count> (627)
6

>  <HBD_Count> (627)
8

>  <Num_RotatableBonds> (627)
6

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/05111810222D

 43 46  0  0  0  0  0  0  0  0999 V2000
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    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
   15.7575    7.6951    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
   16.9699    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    7.6951    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
    6.0580    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  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
    4.8455    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  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7903    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
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    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
    3.6331   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6030    6.2976    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
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 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
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19  2  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 18  1  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 23 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
 28 34  1  1  0  0  0
 30 35  1  1  0  0  0
 21 36  1  6  0  0  0
 29 37  1  6  0  0  0
 32 38  1  0  0  0  0
  6 39  1  0  0  0  0
  9 40  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (628)
628

>  <Formula> (628)
C28H36O15

>  <MolWeight> (628)
612.57644

>  <Item Name> (628)
Neohesperidin dihydrochalcone (Nhdc)

>  <Catalog Number> (628)
S2331

>  <Synonyms> (628)
Nhdc, Neohesperidin dc, Neohesperidin dhc

>  <Target> (628)
Others

>  <Form> (628)
Free Base

>  <URL> (628)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

>  <CAS Number> (628)
20702-77-6

>  <ALogP> (628)
-0.048

>  <HBA_Count> (628)
6

>  <HBD_Count> (628)
9

>  <Num_RotatableBonds> (628)
10

$$$$
Nobiletin.cdx
csChFnd80/05111810222D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    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
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   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
    1.2124    2.0951    0.0000 O   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
    3.6331    0.6976    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
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (629)
629

>  <Formula> (629)
C21H22O8

>  <MolWeight> (629)
402.39458

>  <Item Name> (629)
Nobiletin (Hexamethoxyflavone)

>  <Catalog Number> (629)
S2333

>  <Synonyms> (629)
N/A

>  <Target> (629)
MMP

>  <Form> (629)
Free Base

>  <URL> (629)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

>  <CAS Number> (629)
478-01-3

>  <ALogP> (629)
3.038

>  <HBA_Count> (629)
8

>  <HBD_Count> (629)
0

>  <Num_RotatableBonds> (629)
7

$$$$
Oleanolic Acid.cdx
csChFnd80/05111810222D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (630)
630

>  <Formula> (630)
C30H48O3

>  <MolWeight> (630)
456.70032

>  <Item Name> (630)
Oleanolic Acid (Caryophyllin)

>  <Catalog Number> (630)
S2334

>  <Synonyms> (630)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B

>  <Target> (630)
Antifection

>  <Form> (630)
Free Base

>  <URL> (630)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

>  <CAS Number> (630)
508-02-1

>  <ALogP> (630)
6.282

>  <HBA_Count> (630)
1

>  <HBD_Count> (630)
1

>  <Num_RotatableBonds> (630)
1

$$$$
OROTIC ACID.cdx
csChFnd80/05111810222D

 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> (631)
631

>  <Formula> (631)
C5H4N2O4

>  <MolWeight> (631)
156.09626

>  <Item Name> (631)
Orotic acid (6-Carboxyuracil)

>  <Catalog Number> (631)
S2336

>  <Synonyms> (631)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan

>  <Target> (631)
Others

>  <Form> (631)
Free Base

>  <URL> (631)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

>  <CAS Number> (631)
65-86-1

>  <ALogP> (631)
-1.152

>  <HBA_Count> (631)
3

>  <HBD_Count> (631)
2

>  <Num_RotatableBonds> (631)
1

$$$$
Osthole.cdx
csChFnd80/05111810222D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
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M  END
>  <Mol_ID> (632)
632

>  <Formula> (632)
C15H16O3

>  <MolWeight> (632)
244.28574

>  <Item Name> (632)
Osthole (Osthol)

>  <Catalog Number> (632)
S2337

>  <Synonyms> (632)
Osthol, Ostole, Ostol

>  <Target> (632)
Others

>  <Form> (632)
Free Base

>  <URL> (632)
http://www.selleckchem.com/products/Osthole(Osthol).html

>  <CAS Number> (632)
484-12-8

>  <ALogP> (632)
3.74

>  <HBA_Count> (632)
3

>  <HBD_Count> (632)
0

>  <Num_RotatableBonds> (632)
3

$$$$
Oxymatrine.cdx
csChFnd80/05111810222D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (633)
633

>  <Formula> (633)
C15H24N2O2

>  <MolWeight> (633)
264.36326

>  <Item Name> (633)
Oxymatrine (Matrine N-oxide)

>  <Catalog Number> (633)
S2338

>  <Synonyms> (633)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide

>  <Target> (633)
Others

>  <Form> (633)
Free Base

>  <URL> (633)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

>  <CAS Number> (633)
16837-52-8

>  <ALogP> (633)
0.61

>  <HBA_Count> (633)
1

>  <HBD_Count> (633)
0

>  <Num_RotatableBonds> (633)
0

$$$$
Paeonol.cdx
csChFnd80/05111810222D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   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    2.1000    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
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (634)
634

>  <Formula> (634)
C9H10O3

>  <MolWeight> (634)
166.1739

>  <Item Name> (634)
Paeonol (Peonol)

>  <Catalog Number> (634)
S2339

>  <Synonyms> (634)
Peonol

>  <Target> (634)
MAO

>  <Form> (634)
Free Base

>  <URL> (634)
http://www.selleckchem.com/products/Paeonol(Peonol).html

>  <CAS Number> (634)
552-41-0

>  <ALogP> (634)
1.311

>  <HBA_Count> (634)
2

>  <HBD_Count> (634)
1

>  <Num_RotatableBonds> (634)
2

$$$$
Parthenolide.cdx
csChFnd80/05111810222D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
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  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (635)
635

>  <Formula> (635)
C15H20O3

>  <MolWeight> (635)
248.3175

>  <Item Name> (635)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (635)
S2341

>  <Synonyms> (635)
N/A

>  <Target> (635)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (635)
Free Base

>  <URL> (635)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

>  <CAS Number> (635)
20554-84-1

>  <ALogP> (635)
2.923

>  <HBA_Count> (635)
3

>  <HBD_Count> (635)
0

>  <Num_RotatableBonds> (635)
0

$$$$
Phloretin.cdx
csChFnd80/05111810222D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (636)
636

>  <Formula> (636)
C15H14O5

>  <MolWeight> (636)
274.26866

>  <Item Name> (636)
Phloretin 

>  <Catalog Number> (636)
S2342

>  <Synonyms> (636)
Dihydronaringenin, Phloretol

>  <Target> (636)
SGLT

>  <Form> (636)
Free Base

>  <URL> (636)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

>  <CAS Number> (636)
60-82-2

>  <ALogP> (636)
2.757

>  <HBA_Count> (636)
1

>  <HBD_Count> (636)
4

>  <Num_RotatableBonds> (636)
4

$$$$
Phlorizin.cdx
csChFnd80/05111810222D

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    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
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 O   0  0  0  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  1  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
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    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1202    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
 17 26  1  6  0  0  0
 15 27  1  6  0  0  0
 22 28  1  0  0  0  0
  7 29  2  0  0  0  0
  3 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (637)
637

>  <Formula> (637)
C21H24O10

>  <MolWeight> (637)
436.40926

>  <Item Name> (637)
Phlorizin (Phloridzin)

>  <Catalog Number> (637)
S2343

>  <Synonyms> (637)
Phlorhizin, Phlorizoside

>  <Target> (637)
SGLT

>  <Form> (637)
Free Base

>  <URL> (637)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

>  <CAS Number> (637)
60-81-1

>  <ALogP> (637)
0.827

>  <HBA_Count> (637)
3

>  <HBD_Count> (637)
7

>  <Num_RotatableBonds> (637)
7

$$$$
Piperine.cdx
csChFnd80/05111810222D

 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> (638)
638

>  <Formula> (638)
C17H19NO3

>  <MolWeight> (638)
285.33766

>  <Item Name> (638)
Piperine (1-Piperoylpiperidine)

>  <Catalog Number> (638)
S2344

>  <Synonyms> (638)
Piperin

>  <Target> (638)
P450 (e.g. CYP17)

>  <Form> (638)
Free Base

>  <URL> (638)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

>  <CAS Number> (638)
94-62-2

>  <ALogP> (638)
2.864

>  <HBA_Count> (638)
3

>  <HBD_Count> (638)
0

>  <Num_RotatableBonds> (638)
3

$$$$
Puerarin.cdx
csChFnd80/05111810222D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    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 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 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
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (639)
639

>  <Formula> (639)
C21H20O10

>  <MolWeight> (639)
432.3775

>  <Item Name> (639)
Puerarin (Kakonein)

>  <Catalog Number> (639)
S2346

>  <Synonyms> (639)
NPI-31G

>  <Target> (639)
5-HT Receptor

>  <Form> (639)
Free Base

>  <URL> (639)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

>  <CAS Number> (639)
3681-99-0

>  <ALogP> (639)
0.21

>  <HBA_Count> (639)
4

>  <HBD_Count> (639)
6

>  <Num_RotatableBonds> (639)
4

$$$$
Quercetin dihydrate.cdx
csChFnd80/05111810222D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (640)
640

>  <Formula> (640)
C15H14O9

>  <MolWeight> (640)
338.26626

>  <Item Name> (640)
Quercetin dihydrate (Sophoretin)

>  <Catalog Number> (640)
S2347

>  <Synonyms> (640)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin

>  <Target> (640)
Others

>  <Form> (640)
Dihydrate

>  <URL> (640)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

>  <CAS Number> (640)
6151-25-3

>  <ALogP> (640)
1.216

>  <HBA_Count> (640)
2

>  <HBD_Count> (640)
5

>  <Num_RotatableBonds> (640)
1

$$$$
Rutaecarpine.cdx
csChFnd80/05111810222D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  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  2  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 10  1  0  0  0  0
  4 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  5  1  0  0  0  0
 11 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 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (641)
641

>  <Formula> (641)
C18H13N3O

>  <MolWeight> (641)
287.31532

>  <Item Name> (641)
Rutaecarpine (Rutecarpine)

>  <Catalog Number> (641)
S2349

>  <Synonyms> (641)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine

>  <Target> (641)
COX

>  <Form> (641)
Free Base

>  <URL> (641)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

>  <CAS Number> (641)
84-26-4

>  <ALogP> (641)
3.359

>  <HBA_Count> (641)
2

>  <HBD_Count> (641)
1

>  <Num_RotatableBonds> (641)
0

$$$$
Rutin DAB10.cdx
csChFnd80/05111810222D

 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
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    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 26 27  2  0  0  0  0
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M  END
>  <Mol_ID> (642)
642

>  <Formula> (642)
C27H30O16

>  <MolWeight> (642)
610.5175

>  <Item Name> (642)
Rutin (Rutoside)

>  <Catalog Number> (642)
S2350

>  <Synonyms> (642)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin

>  <Target> (642)
NULL

>  <Form> (642)
Free Base

>  <URL> (642)
http://www.selleckchem.com/products/Rutin(Rutoside).html

>  <CAS Number> (642)
153-18-4

>  <ALogP> (642)
-1.158

>  <HBA_Count> (642)
6

>  <HBD_Count> (642)
10

>  <Num_RotatableBonds> (642)
6

$$$$
Salicin.cdx
csChFnd80/05111810222D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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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
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  5 10  1  1  0  0  0
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 14  9  1  0  0  0  0
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  2 19  1  6  0  0  0
  3 20  1  1  0  0  0
M  END
>  <Mol_ID> (643)
643

>  <Formula> (643)
C13H18O7

>  <MolWeight> (643)
286.27782

>  <Item Name> (643)
Salicin (Salicoside, Salicine)

>  <Catalog Number> (643)
S2351

>  <Synonyms> (643)
Salicoside, Salicine

>  <Target> (643)
COX

>  <Form> (643)
Free Base

>  <URL> (643)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

>  <CAS Number> (643)
138-52-3

>  <ALogP> (643)
-0.947

>  <HBA_Count> (643)
2

>  <HBD_Count> (643)
5

>  <Num_RotatableBonds> (643)
4

$$$$
Sclareol.cdx
csChFnd80/05111810222D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (644)
644

>  <Formula> (644)
C20H36O2

>  <MolWeight> (644)
308.49864

>  <Item Name> (644)
Sclareol

>  <Catalog Number> (644)
S2354

>  <Synonyms> (644)
N/A

>  <Target> (644)
Others

>  <Form> (644)
Free Base

>  <URL> (644)
http://www.selleckchem.com/products/Sclareol.html

>  <CAS Number> (644)
515-03-7

>  <ALogP> (644)
4.27

>  <HBA_Count> (644)
0

>  <HBD_Count> (644)
0

>  <Num_RotatableBonds> (644)
4

$$$$
Sodium Danshensu.cdx
csChFnd80/05111810222D

 15 14  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  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  3  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
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    8.4955    2.1073    0.0000 O   0  5  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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 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (645)
645

>  <Formula> (645)
C9H9NaO5

>  <MolWeight> (645)
220.15453

>  <Item Name> (645)
Sodium Danshensu

>  <Catalog Number> (645)
S2401

>  <Synonyms> (645)
N/A

>  <Target> (645)
P450

>  <Form> (645)
Sodium Salt

>  <URL> (645)
http://www.selleckchem.com/products/Sodium-Danshensu.html

>  <CAS Number> (645)
67920-52-9

>  <ALogP> (645)
-0.795

>  <HBA_Count> (645)
0

>  <HBD_Count> (645)
3

>  <Num_RotatableBonds> (645)
3

$$$$
Isoliquiritigenin.cdx
csChFnd80/05111810222D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 10 11  1  0  0  0  0
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 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (646)
646

>  <Formula> (646)
C15H12O4

>  <MolWeight> (646)
256.25338

>  <Item Name> (646)
Isoliquiritigenin

>  <Catalog Number> (646)
S2404

>  <Synonyms> (646)
N/A

>  <Target> (646)
Others

>  <Form> (646)
Free Base

>  <URL> (646)
http://www.selleckchem.com/products/Isoliquiritigenin.html

>  <CAS Number> (646)
961-29-5

>  <ALogP> (646)
2.975

>  <HBA_Count> (646)
1

>  <HBD_Count> (646)
3

>  <Num_RotatableBonds> (646)
3

$$$$
Chrysophanic acid.cdx
csChFnd80/05111810222D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (647)
647

>  <Formula> (647)
C15H10O4

>  <MolWeight> (647)
254.2375

>  <Item Name> (647)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (647)
S2406

>  <Synonyms> (647)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (647)
EGFR, mTOR

>  <Form> (647)
Free Base

>  <URL> (647)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (647)
481-74-3

>  <ALogP> (647)
2.81

>  <HBA_Count> (647)
2

>  <HBD_Count> (647)
2

>  <Num_RotatableBonds> (647)
0

$$$$
Curcumol.cdx
csChFnd80/05111810222D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    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
  2  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
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (648)
648

>  <Formula> (648)
C15H24O2

>  <MolWeight> (648)
236.34986

>  <Item Name> (648)
Curcumol

>  <Catalog Number> (648)
S2407

>  <Synonyms> (648)
N/A

>  <Target> (648)
JAK

>  <Form> (648)
Free Base

>  <URL> (648)
http://www.selleckchem.com/products/Curcumol.html

>  <CAS Number> (648)
4871-97-0

>  <ALogP> (648)
2.786

>  <HBA_Count> (648)
1

>  <HBD_Count> (648)
0

>  <Num_RotatableBonds> (648)
1

$$$$
Amantadine HCl.cdx
csChFnd80/05111810222D

 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> (649)
649

>  <Formula> (649)
C10H18ClN

>  <MolWeight> (649)
187.70962

>  <Item Name> (649)
Amantadine hydrochloride (Symmetrel)

>  <Catalog Number> (649)
S2451

>  <Synonyms> (649)
Symmetrel

>  <Target> (649)
Dopamine Receptor

>  <Form> (649)
Hydrochloride

>  <URL> (649)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

>  <CAS Number> (649)
665-66-7

>  <ALogP> (649)
1.877

>  <HBA_Count> (649)
0

>  <HBD_Count> (649)
1

>  <Num_RotatableBonds> (649)
0

$$$$
Amfebutamone HCl.cdx
csChFnd80/05111810222D

 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> (650)
650

>  <Formula> (650)
C13H19Cl2NO

>  <MolWeight> (650)
276.20206

>  <Item Name> (650)
Amfebutamone (Bupropion) HCl

>  <Catalog Number> (650)
S2452

>  <Synonyms> (650)
Wellbutrin, Zyban, Budeprion

>  <Target> (650)
Dopamine Receptor

>  <Form> (650)
Hydrochloride

>  <URL> (650)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

>  <CAS Number> (650)
31677-93-7

>  <ALogP> (650)
3.501

>  <HBA_Count> (650)
1

>  <HBD_Count> (650)
1

>  <Num_RotatableBonds> (650)
4

$$$$
Benserazide hydrochloride.cdx
csChFnd80/05111810222D

 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> (651)
651

>  <Formula> (651)
C10H16ClN3O5

>  <MolWeight> (651)
293.70414

>  <Item Name> (651)
Benserazide HCl

>  <Catalog Number> (651)
S2453

>  <Synonyms> (651)
Serazide

>  <Target> (651)
Dopamine Receptor

>  <Form> (651)
Hydrochloride

>  <URL> (651)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (651)
14919-77-8

>  <ALogP> (651)
-1.245

>  <HBA_Count> (651)
1

>  <HBD_Count> (651)
7

>  <Num_RotatableBonds> (651)
5

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/05111810222D

 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> (652)
652

>  <Formula> (652)
C18H29ClN2O

>  <MolWeight> (652)
324.88866

>  <Item Name> (652)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (652)
S2454

>  <Synonyms> (652)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (652)
Sodium Channel

>  <Form> (652)
Hydrochloride

>  <URL> (652)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

>  <CAS Number> (652)
18010-40-7

>  <ALogP> (652)
4.692

>  <HBA_Count> (652)
1

>  <HBD_Count> (652)
1

>  <Num_RotatableBonds> (652)
5

$$$$
Astragaloside A.cdx
csChFnd80/05111810222D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    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
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 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 14  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 20  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
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  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
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 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 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (653)
653

>  <Formula> (653)
C41H68O14

>  <MolWeight> (653)
784.97022

>  <Item Name> (653)
Astragaloside A

>  <Catalog Number> (653)
S2415

>  <Synonyms> (653)
Cyclosiversioside F

>  <Target> (653)
Calcium Channel

>  <Form> (653)
Free Base

>  <URL> (653)
http://www.selleckchem.com/products/astragaloside-a.html

>  <CAS Number> (653)
83207-58-3

>  <ALogP> (653)
-0.348

>  <HBA_Count> (653)
5

>  <HBD_Count> (653)
8

>  <Num_RotatableBonds> (653)
7

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/05111810222D

 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> (654)
654

>  <Formula> (654)
C7H17ClN2O2

>  <MolWeight> (654)
196.67508

>  <Item Name> (654)
Bethanechol chloride

>  <Catalog Number> (654)
S2455

>  <Synonyms> (654)
N/A

>  <Target> (654)
AChR

>  <Form> (654)
quaternary-N Chloride salt

>  <URL> (654)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

>  <CAS Number> (654)
590-63-6

>  <ALogP> (654)
-3.702

>  <HBA_Count> (654)
2

>  <HBD_Count> (654)
1

>  <Num_RotatableBonds> (654)
4

$$$$
Chlorpromazine HCl.cdx
csChFnd80/05111810222D

 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
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    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
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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
 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> (655)
655

>  <Formula> (655)
C17H20Cl2N2S

>  <MolWeight> (655)
355.3251

>  <Item Name> (655)
Chlorpromazine HCl

>  <Catalog Number> (655)
S2456

>  <Synonyms> (655)
Promacid

>  <Target> (655)
Dopamine Receptor, Potassium Channel

>  <Form> (655)
Hydrochloride

>  <URL> (655)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

>  <CAS Number> (655)
69-09-0

>  <ALogP> (655)
5.121

>  <HBA_Count> (655)
0

>  <HBD_Count> (655)
0

>  <Num_RotatableBonds> (655)
4

$$$$
Clindamycin HCl.cdx
csChFnd80/05111810222D

 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> (656)
656

>  <Formula> (656)
C18H34Cl2N2O5S

>  <MolWeight> (656)
461.44396

>  <Item Name> (656)
Clindamycin hydrochloride (Dalacin)

>  <Catalog Number> (656)
S2457

>  <Synonyms> (656)
Dalacin, Duac, BenzaClin,Clindoxyl, Acanya

>  <Target> (656)
Antifection

>  <Form> (656)
Hydrochloride

>  <URL> (656)
http://www.selleckchem.com/products/Clindamycin-hydrochloride(Dalacin).html

>  <CAS Number> (656)
21462-39-5

>  <ALogP> (656)
1.659

>  <HBA_Count> (656)
2

>  <HBD_Count> (656)
4

>  <Num_RotatableBonds> (656)
7

$$$$
Clonidine HCl.cdx
csChFnd80/05111810222D

 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> (657)
657

>  <Formula> (657)
C9H10Cl3N3

>  <MolWeight> (657)
266.5548

>  <Item Name> (657)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (657)
S2458

>  <Synonyms> (657)
Catapres

>  <Target> (657)
Adrenergic Receptor

>  <Form> (657)
Hydrochloride

>  <URL> (657)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (657)
4205-91-8

>  <ALogP> (657)
2.736

>  <HBA_Count> (657)
1

>  <HBD_Count> (657)
2

>  <Num_RotatableBonds> (657)
2

$$$$
Clozapine.cdx
csChFnd80/05111810222D

 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
    4.5701    3.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6972    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1808    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5754    4.6687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9715    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790    6.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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 15  2  0  0  0  0
 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
 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
M  END
>  <Mol_ID> (658)
658

>  <Formula> (658)
C18H19ClN4

>  <MolWeight> (658)
326.82326

>  <Item Name> (658)
Clozapine (Clozaril)

>  <Catalog Number> (658)
S2459

>  <Synonyms> (658)
Leponex, Fazaclo

>  <Target> (658)
5-HT Receptor

>  <Form> (658)
Free Base

>  <URL> (658)
http://www.selleckchem.com/products/Clozapine(Clozaril).html

>  <CAS Number> (658)
5786-21-0

>  <ALogP> (658)
3.422

>  <HBA_Count> (658)
1

>  <HBD_Count> (658)
1

>  <Num_RotatableBonds> (658)
1

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/05111810222D

 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  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  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
    3.6331    3.4951    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
    8.9642    5.9849    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
  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  2  0  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
M  END
>  <Mol_ID> (659)
659

>  <Formula> (659)
C19H28O2

>  <MolWeight> (659)
288.42442

>  <Item Name> (659)
Dehydroepiandrosterone (DHEA)

>  <Catalog Number> (659)
S2604

>  <Synonyms> (659)
DHEA

>  <Target> (659)
Androgen Receptor

>  <Form> (659)
Free Base

>  <URL> (659)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

>  <CAS Number> (659)
53-43-0

>  <ALogP> (659)
3.338

>  <HBA_Count> (659)
1

>  <HBD_Count> (659)
1

>  <Num_RotatableBonds> (659)
0

$$$$
Domperidone.cdx
csChFnd80/05111810222D

 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
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 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> (660)
660

>  <Formula> (660)
C22H24ClN5O2

>  <MolWeight> (660)
425.91126

>  <Item Name> (660)
Domperidone (Motilium)

>  <Catalog Number> (660)
S2461

>  <Synonyms> (660)
Motilium, Motillium, Motinorm, Costi

>  <Target> (660)
Dopamine Receptor

>  <Form> (660)
Free Base

>  <URL> (660)
http://www.selleckchem.com/products/Domperidone(Motilium).html

>  <CAS Number> (660)
57808-66-9

>  <ALogP> (660)
2.453

>  <HBA_Count> (660)
2

>  <HBD_Count> (660)
2

>  <Num_RotatableBonds> (660)
5

$$$$
Estriol.cdx
csChFnd80/05111810222D

 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> (661)
661

>  <Formula> (661)
C18H24O3

>  <MolWeight> (661)
288.38136

>  <Item Name> (661)
Estriol

>  <Catalog Number> (661)
S2466

>  <Synonyms> (661)
Oestriol

>  <Target> (661)
Estrogen/progestogen Receptor

>  <Form> (661)
Free Base

>  <URL> (661)
http://www.selleckchem.com/products/Estriol(Oestriol).html

>  <CAS Number> (661)
50-27-1

>  <ALogP> (661)
2.871

>  <HBA_Count> (661)
0

>  <HBD_Count> (661)
3

>  <Num_RotatableBonds> (661)
0

$$$$
Famciclovir.cdx
csChFnd80/05111810222D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (662)
662

>  <Formula> (662)
C14H19N5O4

>  <MolWeight> (662)
321.33176

>  <Item Name> (662)
Famciclovir (Famvir)

>  <Catalog Number> (662)
S2467

>  <Synonyms> (662)
Famvir

>  <Target> (662)
Antifection

>  <Form> (662)
Free Base

>  <URL> (662)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

>  <CAS Number> (662)
104227-87-4

>  <ALogP> (662)
-0.294

>  <HBA_Count> (662)
7

>  <HBD_Count> (662)
1

>  <Num_RotatableBonds> (662)
9

$$$$
Fenbendazole.cdx
csChFnd80/05111810222D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (663)
663

>  <Formula> (663)
C15H13N3O2S

>  <MolWeight> (663)
299.34762

>  <Item Name> (663)
Fenbendazole (Panacur)

>  <Catalog Number> (663)
S2468

>  <Synonyms> (663)
Panacur, Safe-Guard

>  <Target> (663)
Antifection

>  <Form> (663)
Free Base

>  <URL> (663)
http://www.selleckchem.com/products/Fenbendazole(Panacur).html

>  <CAS Number> (663)
43210-67-9

>  <ALogP> (663)
3.769

>  <HBA_Count> (663)
3

>  <HBD_Count> (663)
2

>  <Num_RotatableBonds> (663)
4

$$$$
Gallamine triethiodide.cdx
csChFnd80/05111810222D

 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
   12.9664    8.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   11.7540   10.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.5911    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (664)
664

>  <Formula> (664)
C30H60I3N3O3

>  <MolWeight> (664)
891.52911

>  <Item Name> (664)
Gallamine triethiodide (Flaxedil)

>  <Catalog Number> (664)
S2471

>  <Synonyms> (664)
Flaxedil

>  <Target> (664)
AChR

>  <Form> (664)
tri-quaternary-N iodide salt

>  <URL> (664)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

>  <CAS Number> (664)
65-29-2

>  <ALogP> (664)
-8.065

>  <HBA_Count> (664)
3

>  <HBD_Count> (664)
0

>  <Num_RotatableBonds> (664)
21

$$$$
Hexestrol.cdx
csChFnd80/05111810222D

 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> (665)
665

>  <Formula> (665)
C18H22O2

>  <MolWeight> (665)
270.36608

>  <Item Name> (665)
Hexestrol (Bibenzyl)

>  <Catalog Number> (665)
S2473

>  <Synonyms> (665)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex

>  <Target> (665)
Estrogen/progestogen Receptor

>  <Form> (665)
Free Base

>  <URL> (665)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

>  <CAS Number> (665)
84-16-2

>  <ALogP> (665)
5.192

>  <HBA_Count> (665)
0

>  <HBD_Count> (665)
2

>  <Num_RotatableBonds> (665)
5

$$$$
Imatinib.cdx
csChFnd80/05111810222D

 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> (666)
666

>  <Formula> (666)
C29H31N7O

>  <MolWeight> (666)
493.60274

>  <Item Name> (666)
Imatinib (STI571)

>  <Catalog Number> (666)
S2475

>  <Synonyms> (666)
STI571, Glivec

>  <Form> (666)
Free Base

>  <URL> (666)
http://www.selleckchem.com/products/Imatinib(STI571).html

>  <CAS Number> (666)
152459-95-5

>  <ALogP> (666)
4.22

>  <HBA_Count> (666)
4

>  <HBD_Count> (666)
2

>  <Num_RotatableBonds> (666)
7

$$$$
Lincomycin  HCl.cdx
csChFnd80/05111810222D

 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> (667)
667

>  <Formula> (667)
C18H35ClN2O6S

>  <MolWeight> (667)
442.9983

>  <Item Name> (667)
Lincomycin hydrochloride (Lincocin)

>  <Catalog Number> (667)
S2479

>  <Synonyms> (667)
Lincocin

>  <Target> (667)
Antifection

>  <Form> (667)
Hydrochloride

>  <URL> (667)
http://www.selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

>  <CAS Number> (667)
859-18-7

>  <ALogP> (667)
0.454

>  <HBA_Count> (667)
2

>  <HBD_Count> (667)
5

>  <Num_RotatableBonds> (667)
7

$$$$
Loperamide HCl.cdx
csChFnd80/05111810222D

 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
    7.9252    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2273    6.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8649    7.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    8.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5227    7.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    0.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 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
 24 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 24  1  0  0  0  0
M  END
>  <Mol_ID> (668)
668

>  <Formula> (668)
C29H34Cl2N2O2

>  <MolWeight> (668)
513.49846

>  <Item Name> (668)
Loperamide hydrochloride

>  <Catalog Number> (668)
S2480

>  <Synonyms> (668)
N/A

>  <Target> (668)
Opioid Receptor

>  <Form> (668)
Hydrochloride

>  <URL> (668)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

>  <CAS Number> (668)
34552-83-5

>  <ALogP> (668)
5.017

>  <HBA_Count> (668)
1

>  <HBD_Count> (668)
0

>  <Num_RotatableBonds> (668)
7

$$$$
Manidipine.cdx
csChFnd80/05111810222D

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    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
    6.0538    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  3  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
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    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
    2.4207    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 C   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
    7.2620    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  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
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 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
 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 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 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 34  1  0  0  0  0
 35 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (669)
669

>  <Formula> (669)
C35H38N4O6

>  <MolWeight> (669)
610.69942

>  <Item Name> (669)
Manidipine (Manyper)

>  <Catalog Number> (669)
S2481

>  <Synonyms> (669)
Artedil, Iperten

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Gamma-secretase

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936091-14-4

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FXR

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   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> (677)
677

>  <Formula> (677)
C22H30Cl2N4O6

>  <MolWeight> (677)
517.4028

>  <Item Name> (677)
Mitoxantrone 2HCl

>  <Catalog Number> (677)
S2485

>  <Synonyms> (677)
Novantrone

>  <Target> (677)
Topoisomerase

>  <Form> (677)
Dihydrochloride

>  <URL> (677)
http://www.selleckchem.com/products/Mitoxantrone.html

>  <CAS Number> (677)
70476-82-3

>  <ALogP> (677)
0.832

>  <HBA_Count> (677)
2

>  <HBD_Count> (677)
8

>  <Num_RotatableBonds> (677)
12

$$$$
Moroxydine HCl.cdx
csChFnd80/05111810222D

 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> (678)
678

>  <Formula> (678)
C6H14ClN5O

>  <MolWeight> (678)
207.66126

>  <Item Name> (678)
Moroxydine HCl

>  <Catalog Number> (678)
S2486

>  <Synonyms> (678)
N/A

>  <Target> (678)
Antifection

>  <Form> (678)
Hydrochloride

>  <URL> (678)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

>  <CAS Number> (678)
3160-91-6

>  <ALogP> (678)
-0.672

>  <HBA_Count> (678)
1

>  <HBD_Count> (678)
2

>  <Num_RotatableBonds> (678)
3

$$$$
Mycophenolic acid.cdx
csChFnd80/05111810222D

 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> (679)
679

>  <Formula> (679)
C17H20O6

>  <MolWeight> (679)
320.3371

>  <Item Name> (679)
Mycophenolic acid

>  <Catalog Number> (679)
S2487

>  <Synonyms> (679)
Mycophenolate

>  <Target> (679)
Dehydrogenase

>  <Form> (679)
Free Base

>  <URL> (679)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (679)
24280-93-1

>  <ALogP> (679)
3.157

>  <HBA_Count> (679)
4

>  <HBD_Count> (679)
1

>  <Num_RotatableBonds> (679)
6

$$$$
nateglinide.cdx
csChFnd80/05111810222D

 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> (680)
680

>  <Formula> (680)
C19H27NO3

>  <MolWeight> (680)
317.42258

>  <Item Name> (680)
Nateglinide (Starlix)

>  <Catalog Number> (680)
S2489

>  <Synonyms> (680)
Starlix

>  <Target> (680)
Potassium Channel

>  <Form> (680)
Free Base

>  <URL> (680)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

>  <CAS Number> (680)
105816-04-4

>  <ALogP> (680)
3.981

>  <HBA_Count> (680)
2

>  <HBD_Count> (680)
1

>  <Num_RotatableBonds> (680)
6

$$$$
Itraconazole.cdx
csChFnd80/05111810222D

 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
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 13  7  1  0  0  0  0
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  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
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
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 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> (681)
681

>  <Formula> (681)
C35H38Cl2N8O4

>  <MolWeight> (681)
705.63342

>  <Item Name> (681)
Itraconazole (Sporanox)

>  <Catalog Number> (681)
S2476

>  <Synonyms> (681)
Sporanox

>  <Target> (681)
P450 (e.g. CYP17)

>  <Form> (681)
Free Base

>  <URL> (681)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

>  <CAS Number> (681)
84625-61-6

>  <ALogP> (681)
6.434

>  <HBA_Count> (681)
7

>  <HBD_Count> (681)
0

>  <Num_RotatableBonds> (681)
11

$$$$
Nitrendipine.cdx
csChFnd80/05111810222D

 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> (682)
682

>  <Formula> (682)
C18H20N2O6

>  <MolWeight> (682)
360.3612

>  <Item Name> (682)
Nitrendipine

>  <Catalog Number> (682)
S2491

>  <Synonyms> (682)
N/A

>  <Target> (682)
Calcium Channel

>  <Form> (682)
Free Base

>  <URL> (682)
http://www.selleckchem.com/products/Nitrendipine.html

>  <CAS Number> (682)
39562-70-4

>  <ALogP> (682)
2.115

>  <HBA_Count> (682)
4

>  <HBD_Count> (682)
1

>  <Num_RotatableBonds> (682)
7

$$$$
Novobiocin sodium.cdx
csChFnd80/05111810222D

 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> (683)
683

>  <Formula> (683)
C31H35N2NaO11

>  <MolWeight> (683)
634.60617

>  <Item Name> (683)
Novobiocin sodium (Albamycin)

>  <Catalog Number> (683)
S2492

>  <Synonyms> (683)
Albamycin, Cathomycin

>  <Target> (683)
Topoisomerase

>  <Form> (683)
Sodium Salt

>  <URL> (683)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

>  <CAS Number> (683)
1476-53-5

>  <ALogP> (683)
2.747

>  <HBA_Count> (683)
8

>  <HBD_Count> (683)
4

>  <Num_RotatableBonds> (683)
9

$$$$
Olanzapine.cdx
csChFnd80/05111810222D

 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> (684)
684

>  <Formula> (684)
C17H20N4S

>  <MolWeight> (684)
312.4325

>  <Item Name> (684)
Olanzapine (Zyprexa)

>  <Catalog Number> (684)
S2493

>  <Synonyms> (684)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (684)
5-HT Receptor, Dopamine Receptor

>  <Form> (684)
Free Base

>  <URL> (684)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

>  <CAS Number> (684)
132539-06-1

>  <ALogP> (684)
2.69

>  <HBA_Count> (684)
1

>  <HBD_Count> (684)
1

>  <Num_RotatableBonds> (684)
1

$$$$
Olopatadine HCl.cdx
csChFnd80/05111810222D

 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
  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  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  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
 14 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
M  END
>  <Mol_ID> (685)
685

>  <Formula> (685)
C21H24ClNO3

>  <MolWeight> (685)
373.87316

>  <Item Name> (685)
Olopatadine hydrochloride (Opatanol)

>  <Catalog Number> (685)
S2494

>  <Synonyms> (685)
Opatanol, Pataday, Patanase, Allelock

>  <Target> (685)
Histamine Receptor

>  <Form> (685)
Hydrochloride

>  <URL> (685)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

>  <CAS Number> (685)
140462-76-6

>  <ALogP> (685)
0.92

>  <HBA_Count> (685)
2

>  <HBD_Count> (685)
0

>  <Num_RotatableBonds> (685)
5

$$$$
Ozagrel.cdx
csChFnd80/05111810222D

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    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
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    0.0000    1.1710    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> (686)
686

>  <Formula> (686)
C13H12N2O2

>  <MolWeight> (686)
228.24658

>  <Item Name> (686)
Ozagrel

>  <Catalog Number> (686)
S2496

>  <Synonyms> (686)
OKY 046

>  <Target> (686)
Factor Xa

>  <Form> (686)
Free Base

>  <URL> (686)
http://www.selleckchem.com/products/Ozagrel.html

>  <CAS Number> (686)
82571-53-7

>  <ALogP> (686)
1.604

>  <HBA_Count> (686)
2

>  <HBD_Count> (686)
0

>  <Num_RotatableBonds> (686)
4

$$$$
Pancuronium bromide.cdx
csChFnd80/05111810222D

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    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.1597    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    8.7224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (687)
687

>  <Formula> (687)
C35H60Br2N2O4

>  <MolWeight> (687)
732.6699

>  <Item Name> (687)
Pancuronium dibromide

>  <Catalog Number> (687)
S2497

>  <Synonyms> (687)
N/A

>  <Target> (687)
AChR

>  <Form> (687)
di-quaternary-N bromide salt

>  <URL> (687)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

>  <CAS Number> (687)
15500-66-0

>  <ALogP> (687)
-2.043

>  <HBA_Count> (687)
4

>  <HBD_Count> (687)
0

>  <Num_RotatableBonds> (687)
6

$$$$
GSK2126458.cdx
csChFnd80/05111810222D

 36 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (688)
688

>  <Formula> (688)
C25H17F2N5O3S

>  <MolWeight> (688)
505.4959864

>  <Item Name> (688)
Omipalisib (GSK2126458, GSK458)

>  <Catalog Number> (688)
S2658

>  <Synonyms> (688)
N/A

>  <Target> (688)
PI3K, mTOR

>  <Form> (688)
Free Base

>  <URL> (688)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (688)
1086062-66-9

>  <ALogP> (688)
3.705

>  <HBA_Count> (688)
7

>  <HBD_Count> (688)
1

>  <Num_RotatableBonds> (688)
6

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/05111810222D

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  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> (689)
689

>  <Formula> (689)
C20H29ClN2O4

>  <MolWeight> (689)
396.90826

>  <Item Name> (689)
Quinine hydrochloride dihydrate

>  <Catalog Number> (689)
S2502

>  <Synonyms> (689)
N/A

>  <Target> (689)
Potassium Channel

>  <Form> (689)
Hydrochloride dihydrate

>  <URL> (689)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

>  <CAS Number> (689)
6119-47-7

>  <ALogP> (689)
2.701

>  <HBA_Count> (689)
2

>  <HBD_Count> (689)
1

>  <Num_RotatableBonds> (689)
4

$$$$
Racecadotril.cdx
csChFnd80/05111810222D

 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> (690)
690

>  <Formula> (690)
C21H23NO4S

>  <MolWeight> (690)
385.47662

>  <Item Name> (690)
Racecadotril (Acetorphan)

>  <Catalog Number> (690)
S2503

>  <Synonyms> (690)
Acetorphan

>  <Target> (690)
Opioid Receptor

>  <Form> (690)
Free Base

>  <URL> (690)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

>  <CAS Number> (690)
81110-73-8

>  <ALogP> (690)
3.128

>  <HBA_Count> (690)
4

>  <HBD_Count> (690)
1

>  <Num_RotatableBonds> (690)
11

$$$$
Ribavirin.cdx
csChFnd80/05111810222D

 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> (691)
691

>  <Formula> (691)
C8H12N4O5

>  <MolWeight> (691)
244.20468

>  <Item Name> (691)
Ribavirin (Copegus)

>  <Catalog Number> (691)
S2504

>  <Synonyms> (691)
Rebetol, Ribasphere, Vilona, Virazole

>  <Target> (691)
Antifection

>  <Form> (691)
Free Base

>  <URL> (691)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

>  <CAS Number> (691)
36791-04-5

>  <ALogP> (691)
-2.745

>  <HBA_Count> (691)
4

>  <HBD_Count> (691)
4

>  <Num_RotatableBonds> (691)
3

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/05111810222D

 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> (692)
692

>  <Formula> (692)
C17H22BrNO4

>  <MolWeight> (692)
384.26488

>  <Item Name> (692)
Scopolamine hydrobromide

>  <Catalog Number> (692)
S2508

>  <Synonyms> (692)
N/A

>  <Target> (692)
AChR

>  <Form> (692)
Hydrobromide

>  <URL> (692)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (692)
114-49-8

>  <ALogP> (692)
1.314

>  <HBA_Count> (692)
3

>  <HBD_Count> (692)
1

>  <Num_RotatableBonds> (692)
5

$$$$
Sotalol HCl.cdx
csChFnd80/05111810222D

 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> (693)
693

>  <Formula> (693)
C12H21ClN2O3S

>  <MolWeight> (693)
308.82474

>  <Item Name> (693)
Sotalol HCl

>  <Catalog Number> (693)
S2509

>  <Synonyms> (693)
Sotalex

>  <Target> (693)
Adrenergic Receptor

>  <Form> (693)
Hydrochloride

>  <URL> (693)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

>  <CAS Number> (693)
959-24-0

>  <ALogP> (693)
0.876

>  <HBA_Count> (693)
2

>  <HBD_Count> (693)
3

>  <Num_RotatableBonds> (693)
6

$$$$
Spectinomycin  HCl.cdx
csChFnd80/05111810222D

 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
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    1.2082    6.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    4.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  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> (694)
694

>  <Formula> (694)
C14H26Cl2N2O7

>  <MolWeight> (694)
405.27144

>  <Item Name> (694)
Spectinomycin 2HCl

>  <Catalog Number> (694)
S2510

>  <Synonyms> (694)
N/A

>  <Target> (694)
Antifection

>  <Form> (694)
dihydrochloride

>  <URL> (694)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

>  <CAS Number> (694)
21736-83-4

>  <ALogP> (694)
-1.566

>  <HBA_Count> (694)
4

>  <HBD_Count> (694)
4

>  <Num_RotatableBonds> (694)
2

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/05111810222D

 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
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   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
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    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
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 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 15  2  0  0  0  0
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 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> (695)
695

>  <Formula> (695)
C21H26ClN

>  <MolWeight> (695)
327.89084

>  <Item Name> (695)
Terbinafine hydrochloride (Lamisil)

>  <Catalog Number> (695)
S2557

>  <Synonyms> (695)
Zabel

>  <Target> (695)
Antifection

>  <Form> (695)
Hydrochloride

>  <URL> (695)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

>  <CAS Number> (695)
78628-80-5

>  <ALogP> (695)
5.717

>  <HBA_Count> (695)
0

>  <HBD_Count> (695)
0

>  <Num_RotatableBonds> (695)
6

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/05111810222D

 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
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   10.9098    5.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   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
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  2  7  1  0  0  0  0
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  5  9  1  0  0  0  0
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 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
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
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 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
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 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
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 26 18  1  0  0  0  0
 25 27  2  0  0  0  0
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 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> (696)
696

>  <Formula> (696)
C23H39ClN6O7S

>  <MolWeight> (696)
579.10976

>  <Item Name> (696)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Catalog Number> (696)
S2515

>  <Synonyms> (696)
Levitra

>  <Target> (696)
PDE

>  <Form> (696)
Hydrochloride trihydrate

>  <URL> (696)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

>  <CAS Number> (696)
330808-88-3

>  <ALogP> (696)
2.109

>  <HBA_Count> (696)
6

>  <HBD_Count> (696)
1

>  <Num_RotatableBonds> (696)
8

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/05111810222D

 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
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    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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
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 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> (697)
697

>  <Formula> (697)
C20H24ClN

>  <MolWeight> (697)
313.86426

>  <Item Name> (697)
Maprotiline hydrochloride

>  <Catalog Number> (697)
S2517

>  <Synonyms> (697)
Deprilept, Ludiomil, Psymion

>  <Target> (697)
Reuptake inhibitor

>  <Form> (697)
Hydrochloride

>  <URL> (697)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

>  <CAS Number> (697)
10347-81-6

>  <ALogP> (697)
4.498

>  <HBA_Count> (697)
0

>  <HBD_Count> (697)
1

>  <Num_RotatableBonds> (697)
4

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/05111810222D

 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
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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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 10  1  1  0  0  0  0
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 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (698)
698

>  <Formula> (698)
C14H15ClN2

>  <MolWeight> (698)
246.7353

>  <Item Name> (698)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (698)
S2519

>  <Synonyms> (698)
Naphcon, Albalon

>  <Target> (698)
Adrenergic Receptor

>  <Form> (698)
Hydrochloride

>  <URL> (698)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (698)
550-99-2

>  <ALogP> (698)
2.442

>  <HBA_Count> (698)
1

>  <HBD_Count> (698)
1

>  <Num_RotatableBonds> (698)
2

$$$$
Epinephrine bitartrate.cdx
csChFnd80/05111810222D

 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
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    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> (699)
699

>  <Formula> (699)
C13H19NO9

>  <MolWeight> (699)
333.29126

>  <Item Name> (699)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (699)
S2521

>  <Synonyms> (699)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (699)
Adrenergic Receptor

>  <Form> (699)
tartrate 

>  <URL> (699)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (699)
51-42-3

>  <ALogP> (699)
-3.996

>  <HBA_Count> (699)
2

>  <HBD_Count> (699)
6

>  <Num_RotatableBonds> (699)
6

$$$$
L-Adrenaline.cdx
csChFnd80/05111810222D

 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> (700)
700

>  <Formula> (700)
C9H13NO3

>  <MolWeight> (700)
183.20442

>  <Item Name> (700)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (700)
S2522

>  <Synonyms> (700)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (700)
Adrenergic Receptor

>  <Form> (700)
Free Base

>  <URL> (700)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (700)
51-43-4

>  <ALogP> (700)
0.372

>  <HBA_Count> (700)
0

>  <HBD_Count> (700)
4

>  <Num_RotatableBonds> (700)
3

$$$$
Phenytoin sodium.cdx
csChFnd80/05111810222D

 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> (701)
701

>  <Formula> (701)
C15H11N2NaO2

>  <MolWeight> (701)
274.24981

>  <Item Name> (701)
Phenytoin sodium (Dilantin)

>  <Catalog Number> (701)
S2524

>  <Synonyms> (701)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek

>  <Target> (701)
Sodium Channel

>  <Form> (701)
Sodium Salt

>  <URL> (701)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

>  <CAS Number> (701)
630-93-3

>  <ALogP> (701)
2.084

>  <HBA_Count> (701)
2

>  <HBD_Count> (701)
1

>  <Num_RotatableBonds> (701)
2

$$$$
Methacycline hydrochloride.cdx
csChFnd80/05111810222D

 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
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  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
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 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> (702)
702

>  <Formula> (702)
C22H23ClN2O8

>  <MolWeight> (702)
478.87962

>  <Item Name> (702)
Methacycline hydrochloride (Physiomycine)

>  <Catalog Number> (702)
S2527

>  <Synonyms> (702)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline

>  <Target> (702)
Antifection

>  <Form> (702)
Hydrochloride

>  <URL> (702)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

>  <CAS Number> (702)
3963-95-9

>  <ALogP> (702)
-0.565

>  <HBA_Count> (702)
3

>  <HBD_Count> (702)
5

>  <Num_RotatableBonds> (702)
2

$$$$
Dopamine hydrochloride.cdx
csChFnd80/05111810222D

 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> (703)
703

>  <Formula> (703)
C8H12ClNO2

>  <MolWeight> (703)
189.63938

>  <Item Name> (703)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (703)
S2529

>  <Synonyms> (703)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (703)
Dopamine Receptor

>  <Form> (703)
Hydrochloride

>  <URL> (703)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (703)
62-31-7

>  <ALogP> (703)
1.155

>  <HBA_Count> (703)
0

>  <HBD_Count> (703)
3

>  <Num_RotatableBonds> (703)
2

$$$$
Asaraldehyde.cdx
csChFnd80/05111810222D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
>  <Mol_ID> (704)
704

>  <Formula> (704)
C10H12O4

>  <MolWeight> (704)
196.19988

>  <Item Name> (704)
Asaraldehyde (Asaronaldehyde)

>  <Catalog Number> (704)
S2531

>  <Synonyms> (704)
Asaronaldehyde, Asarylaldehyde, NSC 89299

>  <Target> (704)
COX

>  <Form> (704)
Free Base

>  <URL> (704)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

>  <CAS Number> (704)
4460-86-0

>  <ALogP> (704)
1.54

>  <HBA_Count> (704)
4

>  <HBD_Count> (704)
0

>  <Num_RotatableBonds> (704)
4

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/05111810222D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    3.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4679    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 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
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (705)
705

>  <Formula> (705)
C22H38O7

>  <MolWeight> (705)
414.53292

>  <Item Name> (705)
L-Ascorbyl 6-palmitate

>  <Catalog Number> (705)
S2532

>  <Synonyms> (705)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal

>  <Target> (705)
Others

>  <Form> (705)
Free Base

>  <URL> (705)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

>  <CAS Number> (705)
137-66-6

>  <ALogP> (705)
5.268

>  <HBA_Count> (705)
4

>  <HBD_Count> (705)
3

>  <Num_RotatableBonds> (705)
18

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/05111810222D

 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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  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> (706)
706

>  <Formula> (706)
C17H22ClNO3

>  <MolWeight> (706)
323.81448

>  <Item Name> (706)
Ritodrine hydrochloride (Yutopar)

>  <Catalog Number> (706)
S2533

>  <Synonyms> (706)
DU 21220; Miolene; NSC 291565

>  <Target> (706)
Adrenergic Receptor

>  <Form> (706)
Hydrochloride

>  <URL> (706)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (706)
23239-51-2

>  <ALogP> (706)
3.037

>  <HBA_Count> (706)
0

>  <HBD_Count> (706)
4

>  <Num_RotatableBonds> (706)
6

$$$$
Isoconazole nitrate.cdx
csChFnd80/05111810222D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8350    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    6.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    8.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653   10.6111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8054    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8054    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (707)
707

>  <Formula> (707)
C18H15Cl4N3O4

>  <MolWeight> (707)
479.1414

>  <Item Name> (707)
Isoconazole nitrate (Travogen)

>  <Catalog Number> (707)
S2534

>  <Synonyms> (707)
Adestan G 100, Fazol, Gyno-Travogen, R 15454, Travogyn

>  <Target> (707)
Antifection

>  <Form> (707)
Nitrate

>  <URL> (707)
http://www.selleckchem.com/products/Isoconazole-nitrate-Travogen.html

>  <CAS Number> (707)
24168-96-5

>  <ALogP> (707)
4.387

>  <HBA_Count> (707)
2

>  <HBD_Count> (707)
0

>  <Num_RotatableBonds> (707)
6

$$$$
Econazole nitrate.cdx
csChFnd80/05111810222D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489    3.6750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.4465    4.8832    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.4465    2.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537    3.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (708)
708

>  <Formula> (708)
C18H16Cl3N3O4

>  <MolWeight> (708)
444.69634

>  <Item Name> (708)
Econazole nitrate (Spectazole)

>  <Catalog Number> (708)
S2535

>  <Synonyms> (708)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl

>  <Target> (708)
Calcium Channel

>  <Form> (708)
Nitrate

>  <URL> (708)
http://www.selleckchem.com/products/Econazole-nitrate-Spectazole.html

>  <CAS Number> (708)
24169-02-6

>  <ALogP> (708)
3.722

>  <HBA_Count> (708)
2

>  <HBD_Count> (708)
0

>  <Num_RotatableBonds> (708)
6

$$$$
Secnidazole.cdx
csChFnd80/05111810222D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    3.8980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9765    4.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2272    2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (709)
709

>  <Formula> (709)
C7H11N3O3

>  <MolWeight> (709)
185.18054

>  <Item Name> (709)
Secnidazole (Flagentyl)

>  <Catalog Number> (709)
S2537

>  <Synonyms> (709)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (709)
Antifection

>  <Form> (709)
Free Base

>  <URL> (709)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

>  <CAS Number> (709)
3366-95-8

>  <ALogP> (709)
0.04

>  <HBA_Count> (709)
1

>  <HBD_Count> (709)
1

>  <Num_RotatableBonds> (709)
3

$$$$
untitled.cdx
csChFnd80/05111810222D

 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
    4.8951    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.7000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2132    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    1.7595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    3.1595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2132    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6733    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9479    3.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0436    3.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    4.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7412    2.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1335    4.7666    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.4246    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   18.6991    6.7035    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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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
 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
 22 24  2  0  0  0  0
 23 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 23  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (710)
710

>  <Formula> (710)
C19H18ClN3O5S

>  <MolWeight> (710)
435.88132

>  <Item Name> (710)
Rivaroxaban (Xarelto)

>  <Catalog Number> (710)
S3002

>  <Synonyms> (710)
N/A

>  <Target> (710)
Factor Xa

>  <Form> (710)
Free Base

>  <URL> (710)
http://www.selleckchem.com/products/Rivaroxaban.html

>  <CAS Number> (710)
366789-02-8

>  <ALogP> (710)
1.797

>  <HBA_Count> (710)
5

>  <HBD_Count> (710)
1

>  <Num_RotatableBonds> (710)
5

$$$$
fty720.cdx
csChFnd80/05111810222D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   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
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    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
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    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
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    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 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
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (711)
711

>  <Formula> (711)
C19H34ClNO2

>  <MolWeight> (711)
343.93176

>  <Item Name> (711)
Fingolimod (FTY720) HCl

>  <Catalog Number> (711)
S5002

>  <Synonyms> (711)
Gilenia

>  <Target> (711)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (711)
Hydrochloride

>  <URL> (711)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (711)
4.58

>  <HBA_Count> (711)
0

>  <HBD_Count> (711)
3

>  <Num_RotatableBonds> (711)
12

$$$$
P.cdx
csChFnd80/05111810222D

 57 60  0  0  0  0  0  0  0  0999 V2000
    3.6331   14.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   12.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664   12.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4206   14.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   14.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    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  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2046    3.5415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4170    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2046    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4213    5.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8138    5.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  1  0  0  0
  3 10  1  1  0  0  0
 10 11  2  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  1  6  0  0  0
 14 16  1  0  0  0  0
 15 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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 18 25  1  6  0  0  0
 21 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
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  6  0  0  0
 32 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  1  0  0  0
 41 42  1  0  0  0  0
 14 43  1  1  0  0  0
 16 44  1  1  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  1  0  0  0  0
 38 51  1  1  0  0  0
 51 52  1  0  0  0  0
 40 53  1  6  0  0  0
 40 54  1  0  0  0  0
 48 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 55  2  0  0  0  0
 56 57  1  0  0  0  0
M  END
>  <Mol_ID> (712)
712

>  <Formula> (712)
C43H68ClNO11

>  <MolWeight> (712)
810.45312

>  <Item Name> (712)
Pimecrolimus

>  <Catalog Number> (712)
S5004

>  <Synonyms> (712)
Elidel, SDZ-ASM-981

>  <Target> (712)
Others

>  <Form> (712)
Free Base

>  <URL> (712)
http://www.selleckchem.com/products/Pimecrolimus.html

>  <CAS Number> (712)
137071-32-0

>  <ALogP> (712)
5.971

>  <HBA_Count> (712)
9

>  <HBD_Count> (712)
1

>  <Num_RotatableBonds> (712)
6

$$$$
Nxy-059.cdx
csChFnd80/05111810222D

 23 21  0  0  0  0  0  0  0  0999 V2000
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    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    6.0538    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    4.1951    0.0000 N   0  3  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
    0.0042    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5434    3.9093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.1435    3.9093    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
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  8 20  2  0  0  0  0
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M  END
>  <Mol_ID> (713)
713

>  <Formula> (713)
C11H13NNa2O7S2

>  <MolWeight> (713)
381.33296

>  <Item Name> (713)
NXY-059 (Disufenton sodium)

>  <Catalog Number> (713)
S6002

>  <Synonyms> (713)
Disufenton sodium

>  <Target> (713)
Others

>  <Form> (713)
Disodium salt

>  <URL> (713)
http://www.selleckchem.com/products/NXY-059.html

>  <CAS Number> (713)
168021-79-2

>  <ALogP> (713)
-3.972

>  <HBA_Count> (713)
0

>  <HBD_Count> (713)
0

>  <Num_RotatableBonds> (713)
4

$$$$
untitled.cdx
csChFnd80/05111810222D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 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 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (714)
714

>  <Formula> (714)
C15H9FN2O3

>  <MolWeight> (714)
284.2419632

>  <Item Name> (714)
PTC124 (Ataluren)

>  <Catalog Number> (714)
S6003

>  <Synonyms> (714)
N/A

>  <Target> (714)
CFTR

>  <Form> (714)
Free Base

>  <URL> (714)
http://www.selleckchem.com/products/PTC124.html

>  <CAS Number> (714)
775304-57-9

>  <ALogP> (714)
2.98

>  <HBA_Count> (714)
4

>  <HBD_Count> (714)
0

>  <Num_RotatableBonds> (714)
3

$$$$
untitled.cdx
csChFnd80/05111810222D

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  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
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 18 10  1  0  0  0  0
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M  END
>  <Mol_ID> (715)
715

>  <Formula> (715)
C19H12F4N4O2

>  <MolWeight> (715)
404.3177928

>  <Item Name> (715)
VX-702

>  <Catalog Number> (715)
S6005

>  <Synonyms> (715)
N/A

>  <Target> (715)
p38 MAPK

>  <Form> (715)
Free Base

>  <URL> (715)
http://www.selleckchem.com/products/VX-702.html

>  <CAS Number> (715)
745833-23-2

>  <ALogP> (715)
3.682

>  <HBA_Count> (715)
3

>  <HBD_Count> (715)
2

>  <Num_RotatableBonds> (715)
4

$$$$
CP-690550 citrate.cdx
csChFnd80/05111810222D

 36 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (716)
716

>  <Formula> (716)
C22H28N6O8

>  <MolWeight> (716)
504.49312

>  <Item Name> (716)
Tofacitinib citrate (CP-690550 citrate)

>  <Catalog Number> (716)
S5001

>  <Synonyms> (716)
N/A

>  <Target> (716)
JAK

>  <Form> (716)
Citrate

>  <URL> (716)
http://www.selleckchem.com/products/CP-690550.html

>  <CAS Number> (716)
540737-29-9

>  <ALogP> (716)
0.193

>  <HBA_Count> (716)
6

>  <HBD_Count> (716)
1

>  <Num_RotatableBonds> (716)
8

$$$$
Toremifene Citrate.cdx
csChFnd80/05111810222D

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Toremifene Citrate (Fareston, Acapodene)

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Fareston, Acapodene

>  <Target> (717)
Estrogen/progestogen Receptor

>  <Form> (717)
Citrate

>  <URL> (717)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

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89778-27-8

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1.945

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4

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0

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14

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PI3K

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http://www.selleckchem.com/products/CAL-101.html

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870281-82-6

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$$$$
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>  <Mol_ID> (719)
719

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N/A

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755038-65-4

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5

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10

$$$$
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M  END
>  <Mol_ID> (720)
720

>  <Formula> (720)
C28H23N7O2

>  <MolWeight> (720)
489.52792

>  <Item Name> (720)
PIK-294

>  <Catalog Number> (720)
S2227

>  <Synonyms> (720)
N/A

>  <Target> (720)
PI3K

>  <Form> (720)
Free Base

>  <URL> (720)
http://www.selleckchem.com/products/PIK-294.html

>  <CAS Number> (720)
900185-02-6

>  <ALogP> (720)
4.867

>  <HBA_Count> (720)
5

>  <HBD_Count> (720)
2

>  <Num_RotatableBonds> (720)
4

$$$$
TAME.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (721)
721

>  <Formula> (721)
C14H22N4O4S

>  <MolWeight> (721)
342.41388

>  <Item Name> (721)
TAME

>  <Catalog Number> (721)
S2225

>  <Synonyms> (721)
N/A

>  <Target> (721)
APC

>  <Form> (721)
Free Base

>  <URL> (721)
http://www.selleckchem.com/products/TAME.html

>  <CAS Number> (721)
901-47-3

>  <ALogP> (721)
0.749

>  <HBA_Count> (721)
4

>  <HBD_Count> (721)
3

>  <Num_RotatableBonds> (721)
10

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/05111810222D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9073    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3073    2.1544    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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
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M  END
>  <Mol_ID> (722)
722

>  <Formula> (722)
C20H16ClN5O3

>  <MolWeight> (722)
409.82574

>  <Item Name> (722)
Telatinib (BAY 57-9352)

>  <Catalog Number> (722)
S2231

>  <Synonyms> (722)
N/A

>  <Target> (722)
VEGFR, PDGFR, c-Kit

>  <Form> (722)
Free Base

>  <URL> (722)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

>  <CAS Number> (722)
332012-40-5

>  <ALogP> (722)
3.861

>  <HBA_Count> (722)
6

>  <HBD_Count> (722)
2

>  <Num_RotatableBonds> (722)
6

$$$$
Neohesperidin.cdx
csChFnd80/05111810222D

 43 47  0  0  0  0  0  0  0  0999 V2000
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   11.0392    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2516    5.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2516    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (723)
723

>  <Formula> (723)
C28H34O15

>  <MolWeight> (723)
610.56056

>  <Item Name> (723)
Neohesperidin

>  <Catalog Number> (723)
S2332

>  <Synonyms> (723)
N/A

>  <Target> (723)
ROS

>  <Form> (723)
Free Base

>  <URL> (723)
http://www.selleckchem.com/products/Neohesperidin.html

>  <CAS Number> (723)
13241-33-3

>  <ALogP> (723)
-0.431

>  <HBA_Count> (723)
7

>  <HBD_Count> (723)
8

>  <Num_RotatableBonds> (723)
7

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (724)
724

>  <Formula> (724)
C19H24Cl2N2

>  <MolWeight> (724)
351.31326

>  <Item Name> (724)
Clomipramine hydrochloride (Anafranil)

>  <Catalog Number> (724)
S2541

>  <Synonyms> (724)
Anafranil

>  <Target> (724)
5-HT Receptor

>  <Form> (724)
Hydrochloride

>  <URL> (724)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

>  <CAS Number> (724)
17321-77-6

>  <ALogP> (724)
5.434

>  <HBA_Count> (724)
0

>  <HBD_Count> (724)
0

>  <Num_RotatableBonds> (724)
4

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (725)
725

>  <Formula> (725)
C19H18ClN5O7S3

>  <MolWeight> (725)
560.02352

>  <Item Name> (725)
Ceftiofur hydrochloride

>  <Catalog Number> (725)
S2543

>  <Synonyms> (725)
N/A

>  <Target> (725)
Antifection

>  <Form> (725)
Hydrochloride

>  <URL> (725)
http://www.selleckchem.com/products/Ceftiofur-hydrochloride.html

>  <CAS Number> (725)
103980-44-5

>  <ALogP> (725)
1.09

>  <HBA_Count> (725)
8

>  <HBD_Count> (725)
2

>  <Num_RotatableBonds> (725)
9

$$$$
Acetanilide.cdx
csChFnd80/05111810222D

 10 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (726)
726

>  <Formula> (726)
C8H9NO

>  <MolWeight> (726)
135.16316

>  <Item Name> (726)
Acetanilide (Antifebrin)

>  <Catalog Number> (726)
S2538

>  <Synonyms> (726)
N-phenylacetamide, Acetanil, Acetamidobenzene, Acetylaniline, NSC 7636

>  <Target> (726)
Others

>  <Form> (726)
Free Base

>  <URL> (726)
http://www.selleckchem.com/products/Acetanilide-Antifebrin.html

>  <CAS Number> (726)
103-84-4

>  <ALogP> (726)
0.95

>  <HBA_Count> (726)
1

>  <HBD_Count> (726)
1

>  <Num_RotatableBonds> (726)
1

$$$$
Phenformin hydrochloride.cdx
csChFnd80/05111810222D

 16 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
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M  END
>  <Mol_ID> (727)
727

>  <Formula> (727)
C10H16ClN5

>  <MolWeight> (727)
241.72054

>  <Item Name> (727)
Phenformin hydrochloride

>  <Catalog Number> (727)
S2542

>  <Synonyms> (727)
N/A

>  <Target> (727)
AMPK

>  <Form> (727)
Hydrochloride

>  <URL> (727)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

>  <CAS Number> (727)
834-28-6

>  <ALogP> (727)
1.339

>  <HBA_Count> (727)
0

>  <HBD_Count> (727)
3

>  <Num_RotatableBonds> (727)
6

$$$$
AZD5438.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (728)
728

>  <Formula> (728)
C18H21N5O2S

>  <MolWeight> (728)
371.45664

>  <Item Name> (728)
AZD5438

>  <Catalog Number> (728)
S2621

>  <Synonyms> (728)
N/A

>  <Target> (728)
CDK

>  <Form> (728)
Free Base

>  <URL> (728)
http://www.selleckchem.com/products/AZD5438.html

>  <CAS Number> (728)
602306-29-6

>  <ALogP> (728)
2.966

>  <HBA_Count> (728)
5

>  <HBD_Count> (728)
1

>  <Num_RotatableBonds> (728)
5

$$$$
Nystatin A3.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (729)
729

>  <Formula> (729)
C53H85NO20

>  <MolWeight> (729)
1056.2367

>  <Item Name> (729)
Nystatin (Fungicidin)

>  <Catalog Number> (729)
S1934

>  <Synonyms> (729)
N/A

>  <Target> (729)
Others

>  <Form> (729)
Free Base

>  <URL> (729)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

>  <CAS Number> (729)
62997-67-5

>  <ALogP> (729)
-2.265

>  <HBA_Count> (729)
8

>  <HBD_Count> (729)
11

>  <Num_RotatableBonds> (729)
5

$$$$
CK-1827452.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (730)
730

>  <Formula> (730)
C20H24FN5O3

>  <MolWeight> (730)
401.4346632

>  <Item Name> (730)
Omecamtiv mecarbil (CK-1827452)

>  <Catalog Number> (730)
S2623

>  <Synonyms> (730)
CK-1827452, CK1827452

>  <Target> (730)
ATPase

>  <Form> (730)
Free Base

>  <URL> (730)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

>  <CAS Number> (730)
873697-71-3

>  <ALogP> (730)
1.794

>  <HBA_Count> (730)
4

>  <HBD_Count> (730)
2

>  <Num_RotatableBonds> (730)
5

$$$$
MG132.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (731)
731

>  <Formula> (731)
C26H41N3O5

>  <MolWeight> (731)
475.62084

>  <Item Name> (731)
MG-132

>  <Catalog Number> (731)
S2619

>  <Synonyms> (731)
N/A

>  <Target> (731)
Proteasome

>  <Form> (731)
Free Base

>  <URL> (731)
http://www.selleckchem.com/products/MG132.html

>  <CAS Number> (731)
133407-82-6

>  <ALogP> (731)
4.371

>  <HBA_Count> (731)
5

>  <HBD_Count> (731)
3

>  <Num_RotatableBonds> (731)
15

$$$$
OSI-027.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (732)
732

>  <Formula> (732)
C21H22N6O3

>  <MolWeight> (732)
406.43778

>  <Item Name> (732)
OSI-027

>  <Catalog Number> (732)
S2624

>  <Synonyms> (732)
N/A

>  <Target> (732)
mTOR

>  <Form> (732)
Free Base

>  <URL> (732)
http://www.selleckchem.com/products/OSI027.html

>  <CAS Number> (732)
936890-98-1

>  <ALogP> (732)
3.376

>  <HBA_Count> (732)
5

>  <HBD_Count> (732)
2

>  <Num_RotatableBonds> (732)
4

$$$$
PP121.cdx
csChFnd80/05111810222D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.1581    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> (733)
733

>  <Formula> (733)
C17H17N7

>  <MolWeight> (733)
319.36378

>  <Item Name> (733)
PP-121

>  <Catalog Number> (733)
S2622

>  <Synonyms> (733)
N/A

>  <Target> (733)
DNA-PK, mTOR, PDGF

>  <Form> (733)
Free Base

>  <URL> (733)
http://www.selleckchem.com/products/PP121.html

>  <CAS Number> (733)
1092788-83-4

>  <ALogP> (733)
2.583

>  <HBA_Count> (733)
4

>  <HBD_Count> (733)
2

>  <Num_RotatableBonds> (733)
2

$$$$
Trospium chloride.cdx
csChFnd80/05111810222D

 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
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    3.2603    7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (734)
734

>  <Formula> (734)
C25H30ClNO3

>  <MolWeight> (734)
427.9636

>  <Item Name> (734)
Trospium chloride (Sanctura)

>  <Catalog Number> (734)
S2549

>  <Synonyms> (734)
Sanctura

>  <Target> (734)
AChR

>  <Form> (734)
quaternary-N chloride salt

>  <URL> (734)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

>  <CAS Number> (734)
10405-02-4

>  <ALogP> (734)
-0.324

>  <HBA_Count> (734)
2

>  <HBD_Count> (734)
0

>  <Num_RotatableBonds> (734)
5

$$$$
Tolterodine tartrate.cdx
csChFnd80/05111810222D

 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
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 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (735)
735

>  <Formula> (735)
C26H37NO7

>  <MolWeight> (735)
475.57448

>  <Item Name> (735)
Tolterodine tartrate (Detrol LA)

>  <Catalog Number> (735)
S2550

>  <Synonyms> (735)
Detrol LA, Kabi-2234, PNU-200583E

>  <Target> (735)
AChR

>  <Form> (735)
Tartrate

>  <URL> (735)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

>  <CAS Number> (735)
124937-52-6

>  <ALogP> (735)
0.963

>  <HBA_Count> (735)
2

>  <HBD_Count> (735)
3

>  <Num_RotatableBonds> (735)
10

$$$$
WP1130.cdx
csChFnd80/05111810222D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0602    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9018    5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9018    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (736)
736

>  <Formula> (736)
C19H18BrN3O

>  <MolWeight> (736)
384.26972

>  <Item Name> (736)
Degrasyn (WP1130)

>  <Catalog Number> (736)
S2243

>  <Synonyms> (736)
N/A

>  <Target> (736)
DUB, Bcr-Abl

>  <Form> (736)
Free Base

>  <URL> (736)
http://www.selleckchem.com/products/WP1130.html

>  <CAS Number> (736)
856243-80-6

>  <ALogP> (736)
4.546

>  <HBA_Count> (736)
2

>  <HBD_Count> (736)
1

>  <Num_RotatableBonds> (736)
6

$$$$
Clomifene citrate.cdx
csChFnd80/05111810222D

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    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (737)
737

>  <Formula> (737)
C32H36ClNO8

>  <MolWeight> (737)
598.08314

>  <Item Name> (737)
Clomifene citrate (Serophene)

>  <Catalog Number> (737)
S2561

>  <Synonyms> (737)
Clomid, Serophene, Milophene

>  <Target> (737)
Estrogen/progestogen Receptor

>  <Form> (737)
Citrate

>  <URL> (737)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (737)
50-41-9

>  <ALogP> (737)
2.129

>  <HBA_Count> (737)
4

>  <HBD_Count> (737)
0

>  <Num_RotatableBonds> (737)
14

$$$$
Cloxacillin sodium.cdx
csChFnd80/05111810222D

 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
    5.9743    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7058    3.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    5.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (738)
738

>  <Formula> (738)
C19H19ClN3NaO6S

>  <MolWeight> (738)
475.87843

>  <Item Name> (738)
Cloxacillin sodium

>  <Catalog Number> (738)
S2564

>  <Synonyms> (738)
Cloxapen, Cloxacap, Orbenin

>  <Target> (738)
Antifection

>  <Form> (738)
Sodium Salt & hydrate

>  <URL> (738)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

>  <CAS Number> (738)
7081-44-9

>  <ALogP> (738)
0.619

>  <HBA_Count> (738)
4

>  <HBD_Count> (738)
1

>  <Num_RotatableBonds> (738)
4

$$$$
Niacin(acid).cdx
csChFnd80/05111810222D

  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
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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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    4.8413    2.1000    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  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (739)
739

>  <Formula> (739)
C6H5NO2

>  <MolWeight> (739)
123.1094

>  <Item Name> (739)
Niacin (Nicotinic acid)

>  <Catalog Number> (739)
S1744

>  <Synonyms> (739)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (739)
Vitamin

>  <Form> (739)
Free Base

>  <URL> (739)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

>  <CAS Number> (739)
59-67-6

>  <ALogP> (739)
0.309

>  <HBA_Count> (739)
2

>  <HBD_Count> (739)
0

>  <Num_RotatableBonds> (739)
1

$$$$
Cortisone acetate.cdx
csChFnd80/05111810222D

 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
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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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    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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 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
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 23 24  1  0  0  0  0
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  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> (740)
740

>  <Formula> (740)
C23H30O6

>  <MolWeight> (740)
402.4807

>  <Item Name> (740)
Cortisone acetate (Cortone)

>  <Catalog Number> (740)
S2559

>  <Synonyms> (740)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson

>  <Target> (740)
Glucocorticoid Receptor

>  <Form> (740)
Free Base

>  <URL> (740)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

>  <CAS Number> (740)
50-04-4

>  <ALogP> (740)
1.619

>  <HBA_Count> (740)
5

>  <HBD_Count> (740)
0

>  <Num_RotatableBonds> (740)
4

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/05111810222D

 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
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    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
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  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
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (741)
741

>  <Formula> (741)
C11H18ClNO3

>  <MolWeight> (741)
247.71852

>  <Item Name> (741)
Isoprenaline hydrochloride

>  <Catalog Number> (741)
S2566

>  <Synonyms> (741)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (741)
Adrenergic Receptor

>  <Form> (741)
Hydrochloride

>  <URL> (741)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

>  <CAS Number> (741)
51-30-9

>  <ALogP> (741)
1.481

>  <HBA_Count> (741)
0

>  <HBD_Count> (741)
4

>  <Num_RotatableBonds> (741)
4

$$$$
BKM-120.cdx
csChFnd80/05111810222D

 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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8993    2.1000    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
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 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
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 20 21  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 18  1  0  0  0  0
M  END
>  <Mol_ID> (742)
742

>  <Formula> (742)
C18H21F3N6O2

>  <MolWeight> (742)
410.3935496

>  <Item Name> (742)
BKM120 (NVP-BKM120)

>  <Catalog Number> (742)
S2247

>  <Synonyms> (742)
N/A

>  <Target> (742)
PI3K

>  <Form> (742)
Free Base

>  <URL> (742)
http://www.selleckchem.com/products/BKM-120.html

>  <CAS Number> (742)
944396-07-0

>  <ALogP> (742)
2.342

>  <HBA_Count> (742)
5

>  <HBD_Count> (742)
1

>  <Num_RotatableBonds> (742)
4

$$$$
CX-4945.cdx
csChFnd80/05111810222D

 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
    0.0000    4.1927    0.0000 N   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
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    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.4927    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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 10  5  1  0  0  0  0
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 14  8  1  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (743)
743

>  <Formula> (743)
C19H12ClN3O2

>  <MolWeight> (743)
349.77048

>  <Item Name> (743)
cx-4945 (Silmitasertib)

>  <Catalog Number> (743)
S2248

>  <Synonyms> (743)
N/A

>  <Target> (743)
PKC

>  <Form> (743)
Free Base

>  <URL> (743)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

>  <CAS Number> (743)
1009820-21-6

>  <ALogP> (743)
4.157

>  <HBA_Count> (743)
3

>  <HBD_Count> (743)
1

>  <Num_RotatableBonds> (743)
3

$$$$
GW3965 hydrochloride.cdx
csChFnd80/05111810222D

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.6247    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 41  1  0  0  0  0
M  END
>  <Mol_ID> (744)
744

>  <Formula> (744)
C33H32Cl2F3NO3

>  <MolWeight> (744)
618.5132896

>  <Item Name> (744)
GW3965 HCl

>  <Catalog Number> (744)
S2630

>  <Synonyms> (744)
GW-3965

>  <Target> (744)
Liver X Receptor

>  <Form> (744)
hydrochloride

>  <URL> (744)
http://www.selleckchem.com/products/gw3965.html

>  <CAS Number> (744)
405911-17-3

>  <ALogP> (744)
5.473

>  <HBA_Count> (744)
2

>  <HBD_Count> (744)
0

>  <Num_RotatableBonds> (744)
14

$$$$
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PI3K

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Dolutegravir

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Integrase

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1051375-16-6

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Gamma-secretase

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Free Base

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471905-41-6

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5.615

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3

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PDE

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1292799-56-4

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3

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PF-00562271.cdx
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FAK

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939791-38-5

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3.653

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$$$$
R547.cdx
csChFnd80/05111810222D

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CDK

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741713-40-6

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6

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2

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6

$$$$
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HSP

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10

$$$$
BMS-754807.cdx
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M  END
>  <Mol_ID> (770)
770

>  <Formula> (770)
C23H24FN9O

>  <MolWeight> (770)
461.4947632

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BMS-754807

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S1124

>  <Synonyms> (770)
N/A

>  <Target> (770)
IGF-1R

>  <Form> (770)
Free Base

>  <URL> (770)
http://www.selleckchem.com/products/BMS-754807.html

>  <CAS Number> (770)
1001350-96-4

>  <ALogP> (770)
4.069

>  <HBA_Count> (770)
5

>  <HBD_Count> (770)
3

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6

$$$$
AM1241.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (771)
771

>  <Formula> (771)
C22H22IN3O3

>  <MolWeight> (771)
503.33285

>  <Item Name> (771)
AM-1241

>  <Catalog Number> (771)
S1544

>  <Synonyms> (771)
AM1241

>  <Target> (771)
Cannabinoid Receptor

>  <Form> (771)
Free Base

>  <URL> (771)
http://www.selleckchem.com/products/AM-1241.html

>  <CAS Number> (771)
444912-48-5

>  <ALogP> (771)
5.29

>  <HBA_Count> (771)
1

>  <HBD_Count> (771)
0

>  <Num_RotatableBonds> (771)
5

$$$$
Suplatast tosylate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (772)
772

>  <Formula> (772)
C23H33NO7S2

>  <MolWeight> (772)
499.64062

>  <Item Name> (772)
Suplatast tosylate

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S2015

>  <Synonyms> (772)
IPD 1151T

>  <Target> (772)
IL Receptor

>  <Form> (772)
Tosylate

>  <URL> (772)
http://www.selleckchem.com/products/suplatast-tosilate.html

>  <CAS Number> (772)
94055-76-2

>  <ALogP> (772)
0.877

>  <HBA_Count> (772)
3

>  <HBD_Count> (772)
2

>  <Num_RotatableBonds> (772)
11

$$$$
TWS119.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (773)
773

>  <Formula> (773)
C18H14N4O2

>  <MolWeight> (773)
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>  <Item Name> (773)
TWS119

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S1590

>  <Synonyms> (773)
N/A

>  <Target> (773)
GSK-3

>  <Form> (773)
Free Base

>  <URL> (773)
http://www.selleckchem.com/products/TWS119.html

>  <CAS Number> (773)
601514-19-6

>  <ALogP> (773)
3.464

>  <HBA_Count> (773)
3

>  <HBD_Count> (773)
3

>  <Num_RotatableBonds> (773)
3

$$$$
Apatinib.cdx
csChFnd80/05111810222D

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YN968D1

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VEGFR

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Sulfate

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http://www.selleckchem.com/products/Apatinib-YN968D1.html

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811803-05-1

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3.164

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3

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2

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6

$$$$
untitled.cdx
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>  <Mol_ID> (775)
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S1012

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N/A

>  <Target> (775)
IGF-1R

>  <Form> (775)
Free Base

>  <URL> (775)
http://www.selleckchem.com/products/BMS-536924.html

>  <CAS Number> (775)
468740-43-4

>  <ALogP> (775)
2.385

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3

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4

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6

$$$$
937174-76-0.cdx
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Akt

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Free Base

>  <URL> (776)
http://www.selleckchem.com/products/GSK690693.html

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937174-76-0

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$$$$
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  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
  7 25  1  6  0  0  0
 11 26  1  6  0  0  0
 17 27  1  6  0  0  0
 16 28  1  6  0  0  0
 27 29  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
 23 32  1  0  0  0  0
 23 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (777)
777

>  <Formula> (777)
C26H32F2O7

>  <MolWeight> (777)
494.5248864

>  <Item Name> (777)
Fluocinonide (Vanos)

>  <Catalog Number> (777)
S2608

>  <Synonyms> (777)
Fluonex, Lidex, Lidex-E, Lonide, Lyderm

>  <Target> (777)
Glucocorticoid Receptor

>  <Form> (777)
Free Base

>  <URL> (777)
http://www.selleckchem.com/products/Fluocinonide(Vanos).html

>  <CAS Number> (777)
356-12-7

>  <ALogP> (777)
1.374

>  <HBA_Count> (777)
6

>  <HBD_Count> (777)
1

>  <Num_RotatableBonds> (777)
4

$$$$
Ginkgolide A.cdx
csChFnd80/05111810222D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9572    6.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    6.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    5.8985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2891    8.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813    3.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792    6.8885    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  2  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  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
  7 14  1  6  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (778)
778

>  <Formula> (778)
C20H24O9

>  <MolWeight> (778)
408.39916

>  <Item Name> (778)
Ginkgolide A

>  <Catalog Number> (778)
S2026

>  <Synonyms> (778)
BN52020

>  <Target> (778)
GABA Receptor

>  <Form> (778)
Free Base

>  <URL> (778)
http://www.selleckchem.com/products/ginkgolide-a.html

>  <CAS Number> (778)
15291-75-5

>  <ALogP> (778)
-0.022

>  <HBA_Count> (778)
7

>  <HBD_Count> (778)
1

>  <Num_RotatableBonds> (778)
1

$$$$
Curcumin.cdx
csChFnd80/05111810222D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   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
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    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
  7  8  1  0  0  0  0
  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  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
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (779)
779

>  <Formula> (779)
C21H20O6

>  <MolWeight> (779)
368.3799

>  <Item Name> (779)
Curcumin

>  <Catalog Number> (779)
S1848

>  <Synonyms> (779)
Diferuloylmethane, Natural Yellow 3, C.I. 75300

>  <Target> (779)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (779)
Free Base

>  <URL> (779)
http://www.selleckchem.com/products/Curcumin.html

>  <CAS Number> (779)
458-37-7

>  <ALogP> (779)
3.573

>  <HBA_Count> (779)
3

>  <HBD_Count> (779)
3

>  <Num_RotatableBonds> (779)
7

$$$$
Ciproxifan.cdx
csChFnd80/05111810222D

 28 29  0  0  0  0  0  0  0  0999 V2000
   11.9152    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    8.0046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8277    4.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6574    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8574    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0574    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 10  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
 13 17  1  0  0  0  0
 12 15  1  0  0  0  0
  6  9  1  0  0  0  0
  1  3  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
  1 18  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
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (780)
780

>  <Formula> (780)
C20H22N2O6

>  <MolWeight> (780)
386.39848

>  <Item Name> (780)
Ciproxifan Maleate

>  <Catalog Number> (780)
S2813

>  <Synonyms> (780)
N/A

>  <Target> (780)
Histamine Receptor

>  <Form> (780)
Maleate

>  <URL> (780)
http://www.selleckchem.com/products/ciproxifan.html

>  <CAS Number> (780)
184025-19-2

>  <ALogP> (780)
2.605

>  <HBA_Count> (780)
5

>  <HBD_Count> (780)
1

>  <Num_RotatableBonds> (780)
9

$$$$
LY2603618.cdx
csChFnd80/05111810222D

 27 29  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 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
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   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
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    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
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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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 11 10  1  1  0  0  0
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 18 21  2  0  0  0  0
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 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (781)
781

>  <Formula> (781)
C18H22BrN5O3

>  <MolWeight> (781)
436.30298

>  <Item Name> (781)
LY2603618 (IC-83)

>  <Catalog Number> (781)
S2626

>  <Synonyms> (781)
N/A

>  <Target> (781)
Chk

>  <Form> (781)
Free Base

>  <URL> (781)
http://www.selleckchem.com/products/LY2603618-IC-83.html

>  <CAS Number> (781)
911222-45-2

>  <ALogP> (781)
1.58

>  <HBA_Count> (781)
5

>  <HBD_Count> (781)
3

>  <Num_RotatableBonds> (781)
5

$$$$
Prednisolone acetate.cdx
csChFnd80/05111810222D

 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
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    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
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    7.2704    1.4000    0.0000 H   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
   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   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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  5 22  1  1  0  0  0
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M  END
>  <Mol_ID> (782)
782

>  <Formula> (782)
C23H30O6

>  <MolWeight> (782)
402.4807

>  <Item Name> (782)
Prednisolone acetate (Omnipred)

>  <Catalog Number> (782)
S2570

>  <Synonyms> (782)
Omnipred

>  <Target> (782)
Glucocorticoid Receptor

>  <Form> (782)
Free Base

>  <URL> (782)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

>  <CAS Number> (782)
52-21-1

>  <ALogP> (782)
1.639

>  <HBA_Count> (782)
4

>  <HBD_Count> (782)
1

>  <Num_RotatableBonds> (782)
4

$$$$
Dimethyl Fumarate.cdx
csChFnd80/05111810222D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  1  5  2  0  0  0  0
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  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (783)
783

>  <Formula> (783)
C6H8O4

>  <MolWeight> (783)
144.12532

>  <Item Name> (783)
Dimethyl Fumarate

>  <Catalog Number> (783)
S2586

>  <Synonyms> (783)
N/A

>  <Target> (783)
Others

>  <Form> (783)
Free Base

>  <URL> (783)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

>  <CAS Number> (783)
624-49-7

>  <ALogP> (783)
0.49

>  <HBA_Count> (783)
4

>  <HBD_Count> (783)
0

>  <Num_RotatableBonds> (783)
4

$$$$
Clinofbrate.cdx
csChFnd80/05111810222D

 34 36  0  0  0  0  0  0  0  0999 V2000
    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9425    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7922    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  2  0  0  0  0
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M  END
>  <Mol_ID> (784)
784

>  <Formula> (784)
C28H36O6

>  <MolWeight> (784)
468.58184

>  <Item Name> (784)
Clinofibrate

>  <Catalog Number> (784)
S2664

>  <Synonyms> (784)
Lipoclin

>  <Target> (784)
RAAS

>  <Form> (784)
Free Base

>  <URL> (784)
http://www.selleckchem.com/products/clinofibrate.html

>  <CAS Number> (784)
30299-08-2

>  <ALogP> (784)
6.829

>  <HBA_Count> (784)
4

>  <HBD_Count> (784)
0

>  <Num_RotatableBonds> (784)
10

$$$$
GSK1120212.cdx
csChFnd80/05111810222D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   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
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    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (785)
785

>  <Formula> (785)
C26H23FIN5O4

>  <MolWeight> (785)
615.3947932

>  <Item Name> (785)
GSK1120212 (Trametinib)

>  <Catalog Number> (785)
S2673

>  <Synonyms> (785)
GSK212

>  <Target> (785)
MEK

>  <Form> (785)
Free Base

>  <URL> (785)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

>  <CAS Number> (785)
871700-17-3

>  <ALogP> (785)
3.176

>  <HBA_Count> (785)
4

>  <HBD_Count> (785)
2

>  <Num_RotatableBonds> (785)
5

$$$$
ICG001.cdx
csChFnd80/05111810222D

 42 47  0  0  0  0  0  0  0  0999 V2000
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Wnt/beta-catenin

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780757-88-2

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FAAH

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M  END
>  <Mol_ID> (789)
789

>  <Formula> (789)
C24H29ClN2O3

>  <MolWeight> (789)
428.95166

>  <Item Name> (789)
ADL5859 HCl

>  <Catalog Number> (789)
S1139

>  <Synonyms> (789)
N/A

>  <Target> (789)
Opioid Receptor

>  <Form> (789)
Hydrochloride

>  <URL> (789)
http://www.selleckchem.com/products/ADL-5859.html

>  <CAS Number> (789)
850173-95-4

>  <ALogP> (789)
3.196

>  <HBA_Count> (789)
2

>  <HBD_Count> (789)
2

>  <Num_RotatableBonds> (789)
4

$$$$
BMY7378.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (790)
790

>  <Formula> (790)
C22H33Cl2N3O3

>  <MolWeight> (790)
458.42172

>  <Item Name> (790)
BMY 7378 Dihydrochloride

>  <Catalog Number> (790)
S2691

>  <Synonyms> (790)
N/A

>  <Target> (790)
5-HT Receptor

>  <Form> (790)
Dihydrochloride

>  <URL> (790)
http://www.selleckchem.com/products/bmy-7378.html

>  <CAS Number> (790)
21102-95-4

>  <ALogP> (790)
3.384

>  <HBA_Count> (790)
3

>  <HBD_Count> (790)
0

>  <Num_RotatableBonds> (790)
5

$$$$
Ciprofibrate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (791)
791

>  <Formula> (791)
C13H14Cl2O3

>  <MolWeight> (791)
289.15446

>  <Item Name> (791)
Ciprofibrate

>  <Catalog Number> (791)
S2665

>  <Synonyms> (791)
N/A

>  <Target> (791)
PPAR

>  <Form> (791)
Free Base

>  <URL> (791)
http://www.selleckchem.com/products/ciprofibrate.html

>  <CAS Number> (791)
52214-84-3

>  <ALogP> (791)
2.954

>  <HBA_Count> (791)
2

>  <HBD_Count> (791)
0

>  <Num_RotatableBonds> (791)
4

$$$$
PHA-665752.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (792)
792

>  <Formula> (792)
C32H34Cl2N4O4S

>  <MolWeight> (792)
641.60776

>  <Item Name> (792)
PHA-665752

>  <Catalog Number> (792)
S1070

>  <Synonyms> (792)
N/A

>  <Target> (792)
c-Met

>  <Form> (792)
Free Base

>  <URL> (792)
http://www.selleckchem.com/products/PHA-665752.html

>  <CAS Number> (792)
477575-56-7

>  <ALogP> (792)
5.689

>  <HBA_Count> (792)
4

>  <HBD_Count> (792)
2

>  <Num_RotatableBonds> (792)
7

$$$$
Amoxicillin sodium.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (793)
793

>  <Formula> (793)
C16H18N3NaO5S

>  <MolWeight> (793)
387.38599

>  <Item Name> (793)
Amoxicillin sodium (Amox)

>  <Catalog Number> (793)
S2565

>  <Synonyms> (793)
Amoxycillin

>  <Target> (793)
Antifection

>  <Form> (793)
Sodium Salt

>  <URL> (793)
http://www.selleckchem.com/products/amoxicillin-(amox).html

>  <CAS Number> (793)
34642-77-8

>  <ALogP> (793)
-1.534

>  <HBA_Count> (793)
2

>  <HBD_Count> (793)
3

>  <Num_RotatableBonds> (793)
4

$$$$
Geldanamycin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (794)
794

>  <Formula> (794)
C29H40N2O9

>  <MolWeight> (794)
560.6359

>  <Item Name> (794)
Geldanamycin

>  <Catalog Number> (794)
S2713

>  <Synonyms> (794)
N/A

>  <Target> (794)
HSP

>  <Form> (794)
Free Base

>  <URL> (794)
http://www.selleckchem.com/products/geldanamycin.html

>  <CAS Number> (794)
30562-34-6

>  <ALogP> (794)
2.36

>  <HBA_Count> (794)
8

>  <HBD_Count> (794)
3

>  <Num_RotatableBonds> (794)
5

$$$$
A769662.cdx
csChFnd80/05111810222D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (795)
795

>  <Formula> (795)
C20H12N2O3S

>  <MolWeight> (795)
360.38588

>  <Item Name> (795)
A-769662

>  <Catalog Number> (795)
S2697

>  <Synonyms> (795)
N/A

>  <Target> (795)
AMPK

>  <Form> (795)
Free Base

>  <URL> (795)
http://www.selleckchem.com/products/a-769662.html

>  <CAS Number> (795)
844499-71-4

>  <ALogP> (795)
3.135

>  <HBA_Count> (795)
1

>  <HBD_Count> (795)
3

>  <Num_RotatableBonds> (795)
2

$$$$
BRL15572.cdx
csChFnd80/05111810222D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (796)
796

>  <Formula> (796)
C25H29Cl3N2O

>  <MolWeight> (796)
479.86956

>  <Item Name> (796)
BRL-15572

>  <Catalog Number> (796)
S2677

>  <Synonyms> (796)
N/A

>  <Target> (796)
5-HT Receptor

>  <Form> (796)
Dihydrochloride

>  <URL> (796)
http://www.selleckchem.com/products/brl-15572.html

>  <CAS Number> (796)
193611-72-2

>  <ALogP> (796)
6.123

>  <HBA_Count> (796)
0

>  <HBD_Count> (796)
1

>  <Num_RotatableBonds> (796)
6

$$$$
KX2-391.cdx
csChFnd80/05111810222D

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Src

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897016-82-9

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Phosphorylase

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Free Base

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186392-40-5

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IGF-1, ALK

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ZM336372.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (801)
801

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C23H23N3O3

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389.44702

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ZM 336372

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S2720

>  <Synonyms> (801)
N/A

>  <Target> (801)
Raf

>  <Form> (801)
Free Base

>  <URL> (801)
http://www.selleckchem.com/products/zm-336372.html

>  <CAS Number> (801)
208260-29-1

>  <ALogP> (801)
3.805

>  <HBA_Count> (801)
2

>  <HBD_Count> (801)
3

>  <Num_RotatableBonds> (801)
5

$$$$
JTC801.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (802)
802

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C26H26ClN3O2

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JTC-801

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S2722

>  <Synonyms> (802)
N/A

>  <Target> (802)
Opioid Receptor

>  <Form> (802)
Hydrochloride

>  <URL> (802)
http://www.selleckchem.com/products/jtc-801.html

>  <CAS Number> (802)
244218-51-7

>  <ALogP> (802)
5.228

>  <HBA_Count> (802)
3

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2

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6

$$$$
TG101348.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (803)
803

>  <Formula> (803)
C27H36N6O3S

>  <MolWeight> (803)
524.67814

>  <Item Name> (803)
Fedratinib (SAR302503, TG101348)

>  <Catalog Number> (803)
S2736

>  <Synonyms> (803)
N/A

>  <Target> (803)
JAK

>  <Form> (803)
Free Base

>  <URL> (803)
http://www.selleckchem.com/products/tg-101348.html

>  <CAS Number> (803)
936091-26-8

>  <ALogP> (803)
5.123

>  <HBA_Count> (803)
5

>  <HBD_Count> (803)
3

>  <Num_RotatableBonds> (803)
11

$$$$
AZ3146.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (804)
804

>  <Formula> (804)
C24H32N6O3

>  <MolWeight> (804)
452.54928

>  <Item Name> (804)
AZ 3146

>  <Catalog Number> (804)
S2731

>  <Synonyms> (804)
N/A

>  <Target> (804)
Kinesin

>  <Form> (804)
Free Base

>  <URL> (804)
http://www.selleckchem.com/products/az-3146.html

>  <CAS Number> (804)
1124329-14-1

>  <ALogP> (804)
3.416

>  <HBA_Count> (804)
5

>  <HBD_Count> (804)
1

>  <Num_RotatableBonds> (804)
6

$$$$
CH2132799.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (805)
805

>  <Formula> (805)
C15H19N7O3S

>  <MolWeight> (805)
377.42146

>  <Item Name> (805)
CH5132799

>  <Catalog Number> (805)
S2699

>  <Synonyms> (805)
N/A

>  <Target> (805)
PI3K, mTOR

>  <Form> (805)
Free Base

>  <URL> (805)
http://www.selleckchem.com/products/ch5132799.html

>  <CAS Number> (805)
1007207-67-1

>  <ALogP> (805)
0.095

>  <HBA_Count> (805)
7

>  <HBD_Count> (805)
1

>  <Num_RotatableBonds> (805)
3

$$$$
GDC 0980.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (806)
806

>  <Formula> (806)
C23H30N8O3S

>  <MolWeight> (806)
498.6011

>  <Item Name> (806)
Apitolisib (GDC-0980, RG7422)

>  <Catalog Number> (806)
S2696

>  <Synonyms> (806)
N/A

>  <Target> (806)
mTOR, PI3K

>  <Form> (806)
Free Base

>  <URL> (806)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

>  <CAS Number> (806)
1032754-93-0

>  <ALogP> (806)
1.013

>  <HBA_Count> (806)
6

>  <HBD_Count> (806)
2

>  <Num_RotatableBonds> (806)
5

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (807)
807

>  <Formula> (807)
C14H16ClF2N3S

>  <MolWeight> (807)
331.8117464

>  <Item Name> (807)
Nepicastat hydrochloride

>  <Catalog Number> (807)
S2695

>  <Synonyms> (807)
SYN117

>  <Target> (807)
Hydroxylase

>  <Form> (807)
Hydrochloride

>  <URL> (807)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

>  <CAS Number> (807)
170151-24-3

>  <ALogP> (807)
3.008

>  <HBA_Count> (807)
0

>  <HBD_Count> (807)
2

>  <Num_RotatableBonds> (807)
2

$$$$
Brompheniramine maleate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (808)
808

>  <Formula> (808)
C20H23BrN2O4

>  <MolWeight> (808)
435.31162

>  <Item Name> (808)
Brompheniramine hydrogen maleate

>  <Catalog Number> (808)
S2585

>  <Synonyms> (808)
N/A

>  <Target> (808)
Histamine Receptor

>  <Form> (808)
Maleate

>  <URL> (808)
http://www.selleckchem.com/products/brompheniramine.html

>  <CAS Number> (808)
980-71-2

>  <ALogP> (808)
0.784

>  <HBA_Count> (808)
3

>  <HBD_Count> (808)
0

>  <Num_RotatableBonds> (808)
7

$$$$
CARVEDILOL (carvedilol).cdx
csChFnd80/05111810222D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   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
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
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  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
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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
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 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> (809)
809

>  <Formula> (809)
C24H26N2O4

>  <MolWeight> (809)
406.47424

>  <Item Name> (809)
Carvedilol

>  <Catalog Number> (809)
S1831

>  <Synonyms> (809)
Coreg, Dilatrend

>  <Target> (809)
Adrenergic Receptor

>  <Form> (809)
Free Base

>  <URL> (809)
http://www.selleckchem.com/products/carvedilol.html

>  <CAS Number> (809)
72956-09-3

>  <ALogP> (809)
4.014

>  <HBA_Count> (809)
3

>  <HBD_Count> (809)
3

>  <Num_RotatableBonds> (809)
10

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/05111810222D

 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
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 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (810)
810

>  <Formula> (810)
C6H13Cl2N7O3

>  <MolWeight> (810)
302.11852

>  <Item Name> (810)
Amiloride hydrochloride dihydrate

>  <Catalog Number> (810)
S2560

>  <Synonyms> (810)
MK-870

>  <Target> (810)
Sodium Channel

>  <Form> (810)
hydrochloride & dihydrate

>  <URL> (810)
http://www.selleckchem.com/products/amilorida.html

>  <CAS Number> (810)
17440-83-4

>  <ALogP> (810)
-0.78

>  <HBA_Count> (810)
3

>  <HBD_Count> (810)
4

>  <Num_RotatableBonds> (810)
2

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/05111810222D

 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
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   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
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  8 13  1  6  0  0  0
M  END
>  <Mol_ID> (811)
811

>  <Formula> (811)
C9H14ClNO2

>  <MolWeight> (811)
203.66596

>  <Item Name> (811)
Phenylephrine hydrochloride

>  <Catalog Number> (811)
S2569

>  <Synonyms> (811)
N/A

>  <Target> (811)
Adrenergic Receptor

>  <Form> (811)
Hydrochloride

>  <URL> (811)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

>  <CAS Number> (811)
61-76-7

>  <ALogP> (811)
0.997

>  <HBA_Count> (811)
0

>  <HBD_Count> (811)
3

>  <Num_RotatableBonds> (811)
3

$$$$

csChFnd80/05111810222D

 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
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    7.2332    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 11 12  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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  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (812)
812

>  <Formula> (812)
C16H25ClN2O

>  <MolWeight> (812)
296.8355

>  <Item Name> (812)
Ropinirole HCl

>  <Catalog Number> (812)
S3189

>  <Synonyms> (812)
N/A

>  <Target> (812)
Dopamine Receptor

>  <Form> (812)
HCl

>  <URL> (812)
http://www.selleckchem.com/products/ropinirole-hydrochloride.html

>  <CAS Number> (812)
91374-20-8

>  <ALogP> (812)
3.341

>  <HBA_Count> (812)
1

>  <HBD_Count> (812)
1

>  <Num_RotatableBonds> (812)
7

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/05111810222D

 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
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  2  7  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (813)
813

>  <Formula> (813)
C8H12ClNO2

>  <MolWeight> (813)
189.63938

>  <Item Name> (813)
(+,-)-Octopamine HCl

>  <Catalog Number> (813)
S3188

>  <Synonyms> (813)
N/A

>  <Target> (813)
Dopamine Receptor

>  <Form> (813)
HCl

>  <URL> (813)
http://www.selleckchem.com/products/octopamine-hcl.html

>  <CAS Number> (813)
770-05-8

>  <ALogP> (813)
0.565

>  <HBA_Count> (813)
0

>  <HBD_Count> (813)
3

>  <Num_RotatableBonds> (813)
2

$$$$
NU-7441(KU-57788).cdx
csChFnd80/05111810222D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (814)
814

>  <Formula> (814)
C25H19NO3S

>  <MolWeight> (814)
413.48826

>  <Item Name> (814)
NU7441(KU-57788)

>  <Catalog Number> (814)
S2638

>  <Synonyms> (814)
N/A

>  <Target> (814)
DNA-PK, PI3K

>  <Form> (814)
Free Base

>  <URL> (814)
http://www.selleckchem.com/products/nu7441.html

>  <CAS Number> (814)
503468-95-9

>  <ALogP> (814)
5.403

>  <HBA_Count> (814)
3

>  <HBD_Count> (814)
0

>  <Num_RotatableBonds> (814)
2

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (815)
815

>  <Formula> (815)
C21H21Cl2NO5

>  <MolWeight> (815)
438.30114

>  <Item Name> (815)
Flavopiridol (Alvocidib) HCl

>  <Catalog Number> (815)
S2679

>  <Synonyms> (815)
N/A

>  <Target> (815)
CDK

>  <Form> (815)
Hydrochloride

>  <URL> (815)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

>  <CAS Number> (815)
131740-09-5

>  <ALogP> (815)
3.49

>  <HBA_Count> (815)
2

>  <HBD_Count> (815)
3

>  <Num_RotatableBonds> (815)
2

$$$$
PH797804.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (816)
816

>  <Formula> (816)
C22H19BrF2N2O3

>  <MolWeight> (816)
477.2986664

>  <Item Name> (816)
PH-797804

>  <Catalog Number> (816)
S2726

>  <Synonyms> (816)
N/A

>  <Target> (816)
p38 MAPK

>  <Form> (816)
Free Base

>  <URL> (816)
http://www.selleckchem.com/products/ph-797804.html

>  <CAS Number> (816)
586379-66-0

>  <ALogP> (816)
3.801

>  <HBA_Count> (816)
3

>  <HBD_Count> (816)
1

>  <Num_RotatableBonds> (816)
5

$$$$
PF299804.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (817)
817

>  <Formula> (817)
C24H25ClFN5O2

>  <MolWeight> (817)
469.9390032

>  <Item Name> (817)
Dacomitinib (PF299804, PF-00299804)

>  <Catalog Number> (817)
S2727

>  <Synonyms> (817)
N/A

>  <Target> (817)
EGFR

>  <Form> (817)
Free Base

>  <URL> (817)
http://www.selleckchem.com/products/pf299804.html

>  <CAS Number> (817)
1110813-31-4

>  <ALogP> (817)
5.055

>  <HBA_Count> (817)
4

>  <HBD_Count> (817)
2

>  <Num_RotatableBonds> (817)
7

$$$$
SB415286.cdx
csChFnd80/05111810222D

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mTOR

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1224844-38-5

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N/A

>  <Target> (822)
Aurora Kinase

>  <Form> (822)
Free Base

>  <URL> (822)
http://www.selleckchem.com/products/mk-5108-vx-689.html

>  <CAS Number> (822)
1010085-13-8

>  <ALogP> (822)
5.574

>  <HBA_Count> (822)
4

>  <HBD_Count> (822)
1

>  <Num_RotatableBonds> (822)
7

$$$$
CP868569.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (823)
823

>  <Formula> (823)
C26H29N5O2

>  <MolWeight> (823)
443.54076

>  <Item Name> (823)
Crenolanib (CP-868596)

>  <Catalog Number> (823)
S2730

>  <Synonyms> (823)
N/A

>  <Target> (823)
PDGFR

>  <Form> (823)
Free Base

>  <URL> (823)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

>  <CAS Number> (823)
670220-88-9

>  <ALogP> (823)
3.192

>  <HBA_Count> (823)
4

>  <HBD_Count> (823)
1

>  <Num_RotatableBonds> (823)
5

$$$$
Erdosteine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (824)
824

>  <Formula> (824)
C8H11NO4S2

>  <MolWeight> (824)
249.30724

>  <Item Name> (824)
Erdosteine

>  <Catalog Number> (824)
S1825

>  <Synonyms> (824)
N/A

>  <Target> (824)
Others

>  <Form> (824)
Free Base

>  <URL> (824)
http://www.selleckchem.com/products/erdosteine.html

>  <CAS Number> (824)
84611-23-4

>  <ALogP> (824)
-0.382

>  <HBA_Count> (824)
3

>  <HBD_Count> (824)
1

>  <Num_RotatableBonds> (824)
5

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (825)
825

>  <Formula> (825)
C29H30N6O6

>  <MolWeight> (825)
558.5851

>  <Item Name> (825)
Olmesartan medoxomil (Benicar)

>  <Catalog Number> (825)
S1604

>  <Synonyms> (825)
Olmetec

>  <Target> (825)
RAAS

>  <Form> (825)
Free Base

>  <URL> (825)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

>  <CAS Number> (825)
144689-63-4

>  <ALogP> (825)
4.814

>  <HBA_Count> (825)
9

>  <HBD_Count> (825)
1

>  <Num_RotatableBonds> (825)
11

$$$$
PAC1.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (826)
826

>  <Formula> (826)
C23H28N4O2

>  <MolWeight> (826)
392.49402

>  <Item Name> (826)
PAC-1

>  <Catalog Number> (826)
S2738

>  <Synonyms> (826)
Procaspase activating compound 1

>  <Target> (826)
Caspase

>  <Form> (826)
Free Base

>  <URL> (826)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (826)
315183-21-2

>  <ALogP> (826)
3.331

>  <HBA_Count> (826)
2

>  <HBD_Count> (826)
2

>  <Num_RotatableBonds> (826)
8

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (827)
827

>  <Formula> (827)
C20H22ClN3O2

>  <MolWeight> (827)
371.86058

>  <Item Name> (827)
Tubastatin A hydrochloride

>  <Catalog Number> (827)
S2627

>  <Synonyms> (827)
N/A

>  <Target> (827)
HDAC

>  <Form> (827)
Hydrochloride

>  <URL> (827)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

>  <CAS Number> (827)
1310693-92-5

>  <ALogP> (827)
3.463

>  <HBA_Count> (827)
1

>  <HBD_Count> (827)
1

>  <Num_RotatableBonds> (827)
3

$$$$
AG-1478.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (828)
828

>  <Formula> (828)
C16H14ClN3O2

>  <MolWeight> (828)
315.75426

>  <Item Name> (828)
AG-1478 (Tyrphostin AG-1478)

>  <Catalog Number> (828)
S2728

>  <Synonyms> (828)
Tyrphostin AG-1478

>  <Target> (828)
EGFR

>  <Form> (828)
Free Base

>  <URL> (828)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

>  <CAS Number> (828)
153436-53-4

>  <ALogP> (828)
4.109

>  <HBA_Count> (828)
4

>  <HBD_Count> (828)
1

>  <Num_RotatableBonds> (828)
4

$$$$
PF-04691502.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (829)
829

>  <Formula> (829)
C22H27N5O4

>  <MolWeight> (829)
425.48088

>  <Item Name> (829)
PF-04691502

>  <Catalog Number> (829)
S2743

>  <Synonyms> (829)
N/A

>  <Target> (829)
mTOR, PI3K, Akt

>  <Form> (829)
Free Base

>  <URL> (829)
http://www.selleckchem.com/products/pf-04691502.html

>  <CAS Number> (829)
1013101-36-4

>  <ALogP> (829)
1.616

>  <HBA_Count> (829)
6

>  <HBD_Count> (829)
2

>  <Num_RotatableBonds> (829)
6

$$$$
Adenine hydrochloride.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (830)
830

>  <Formula> (830)
C5H6ClN5

>  <MolWeight> (830)
171.58764

>  <Item Name> (830)
Adenine hydrochloride

>  <Catalog Number> (830)
S1983

>  <Synonyms> (830)
N/A

>  <Target> (830)
DNA/RNA Synthesis

>  <Form> (830)
Hydrochloride

>  <URL> (830)
http://www.selleckchem.com/products/adenine-hydrochloride.html

>  <CAS Number> (830)
2922-28-3

>  <ALogP> (830)
-0.06

>  <HBA_Count> (830)
3

>  <HBD_Count> (830)
2

>  <Num_RotatableBonds> (830)
0

$$$$
Benidipine hydrochloride.cdx
csChFnd80/05111810222D

 38 40  0  0  0  0  0  0  0  0999 V2000
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  8  9  1  0  0  0  0
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 11 12  2  0  0  0  0
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 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END
>  <Mol_ID> (831)
831

>  <Formula> (831)
C28H32ClN3O6

>  <MolWeight> (831)
542.02318

>  <Item Name> (831)
Benidipine hydrochloride

>  <Catalog Number> (831)
S2017

>  <Synonyms> (831)
N/A

>  <Target> (831)
calcium channel

>  <Form> (831)
Hydrochloride

>  <URL> (831)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

>  <CAS Number> (831)
91599-74-5

>  <ALogP> (831)
4.36

>  <HBA_Count> (831)
4

>  <HBD_Count> (831)
1

>  <Num_RotatableBonds> (831)
9

$$$$
Clorsulon.cdx
csChFnd80/05111810222D

 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
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  1  2  2  0  0  0  0
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  4 17  1  0  0  0  0
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 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
M  END
>  <Mol_ID> (832)
832

>  <Formula> (832)
C8H8Cl3N3O4S2

>  <MolWeight> (832)
380.65582

>  <Item Name> (832)
Clorsulon

>  <Catalog Number> (832)
S2613

>  <Synonyms> (832)
N/A

>  <Target> (832)
Antifection

>  <Form> (832)
Free Base

>  <URL> (832)
http://www.selleckchem.com/products/clorsulon.html

>  <CAS Number> (832)
60200-06-8

>  <ALogP> (832)
0.155

>  <HBA_Count> (832)
4

>  <HBD_Count> (832)
3

>  <Num_RotatableBonds> (832)
3

$$$$
Fluticasone propionate.cdx
csChFnd80/05111810222D

 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
    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
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    6.1770    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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 14 21  1  1  0  0  0
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 17 23  1  1  0  0  0
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 17 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
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 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (833)
833

>  <Formula> (833)
C25H31F3O5S

>  <MolWeight> (833)
500.5708496

>  <Item Name> (833)
Fluticasone propionate (Flonase, Veramyst)

>  <Catalog Number> (833)
S1992

>  <Synonyms> (833)
N/A

>  <Target> (833)
Glucocorticoid Receptor

>  <Form> (833)
Free Base

>  <URL> (833)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

>  <CAS Number> (833)
80474-14-2

>  <ALogP> (833)
4.086

>  <HBA_Count> (833)
4

>  <HBD_Count> (833)
1

>  <Num_RotatableBonds> (833)
6

$$$$
Formoterol fumarate.cdx
csChFnd80/05111810222D

 58 59  0  0  0  0  0  0  0  0999 V2000
   23.4623    5.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6747    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2994    5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5076    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.6747    7.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   20.7277   11.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0288   12.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (834)
834

>  <Formula> (834)
C42H52N4O12

>  <MolWeight> (834)
804.88188

>  <Item Name> (834)
Formoterol hemifumarate

>  <Catalog Number> (834)
S2020

>  <Synonyms> (834)
N/A

>  <Target> (834)
Adrenergic Receptor

>  <Form> (834)
Hemifumarate

>  <URL> (834)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (834)
43229-80-7

>  <ALogP> (834)
-1.526

>  <HBA_Count> (834)
6

>  <HBD_Count> (834)
8

>  <Num_RotatableBonds> (834)
18

$$$$
Ketotifen fumarate.cdx
csChFnd80/05111810222D

 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
    1.8596    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    5.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    3.9910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    4.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    5.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0960    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3084    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5166    2.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877    3.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0960    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9331    2.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  2 11  2  0  0  0  0
  6 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
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 17 12  1  0  0  0  0
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  4 19  1  0  0  0  0
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 22  5  1  0  0  0  0
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 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (835)
835

>  <Formula> (835)
C23H23NO5S

>  <MolWeight> (835)
425.49742

>  <Item Name> (835)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (835)
S2024

>  <Synonyms> (835)
N/A

>  <Target> (835)
Histamine Receptor

>  <Form> (835)
Fumarate

>  <URL> (835)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (835)
34580-14-8

>  <ALogP> (835)
0.772

>  <HBA_Count> (835)
3

>  <HBD_Count> (835)
0

>  <Num_RotatableBonds> (835)
2

$$$$
Lacidipine.cdx
csChFnd80/05111810222D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6373    0.0000 C   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
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   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> (836)
836

>  <Formula> (836)
C26H33NO6

>  <MolWeight> (836)
455.54332

>  <Item Name> (836)
Lacidipine (Lacipil, Motens)

>  <Catalog Number> (836)
S1994

>  <Synonyms> (836)
Lacipil, Motens

>  <Target> (836)
Calcium Channel

>  <Form> (836)
Free Base

>  <URL> (836)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (836)
103890-78-4

>  <ALogP> (836)
3.824

>  <HBA_Count> (836)
6

>  <HBD_Count> (836)
1

>  <Num_RotatableBonds> (836)
11

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/05111810222D

 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
    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
    6.2246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5624    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    3.2370    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5370    4.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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 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> (837)
837

>  <Formula> (837)
C17H19N3

>  <MolWeight> (837)
265.35286

>  <Item Name> (837)
Mirtazapine (Remeron, Avanza)

>  <Catalog Number> (837)
S2016

>  <Synonyms> (837)
N/A

>  <Target> (837)
5-HT Receptor

>  <Form> (837)
Free Base

>  <URL> (837)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

>  <CAS Number> (837)
85650-52-8

>  <ALogP> (837)
3.094

>  <HBA_Count> (837)
1

>  <HBD_Count> (837)
0

>  <Num_RotatableBonds> (837)
0

$$$$
Mometasone furoate.cdx
csChFnd80/05111810222D

 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
    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
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    8.9395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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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   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
 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
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (838)
838

>  <Formula> (838)
C27H30Cl2O6

>  <MolWeight> (838)
521.4295

>  <Item Name> (838)
Mometasone furoate

>  <Catalog Number> (838)
S1987

>  <Synonyms> (838)
N/A

>  <Target> (838)
Glucocorticoid Receptor

>  <Form> (838)
Furoate

>  <URL> (838)
http://www.selleckchem.com/products/mometasone-furoate.html

>  <CAS Number> (838)
83919-23-7

>  <ALogP> (838)
4.616

>  <HBA_Count> (838)
5

>  <HBD_Count> (838)
1

>  <Num_RotatableBonds> (838)
5

$$$$
Pidotimod.cdx
csChFnd80/05111810222D

 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
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 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> (839)
839

>  <Formula> (839)
C9H12N2O4S

>  <MolWeight> (839)
244.26758

>  <Item Name> (839)
Pidotimod

>  <Catalog Number> (839)
S3106

>  <Synonyms> (839)
N/A

>  <Target> (839)
Others

>  <Form> (839)
Free Base

>  <URL> (839)
http://www.selleckchem.com/products/pidotimod.html

>  <CAS Number> (839)
121808-62-6

>  <ALogP> (839)
-0.939

>  <HBA_Count> (839)
3

>  <HBD_Count> (839)
1

>  <Num_RotatableBonds> (839)
2

$$$$
RS-127445.cdx
csChFnd80/05111810222D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7830    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
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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
  6 11  1  0  0  0  0
  3 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (840)
840

>  <Formula> (840)
C17H16FN3

>  <MolWeight> (840)
281.3274432

>  <Item Name> (840)
RS-127445

>  <Catalog Number> (840)
S2698

>  <Synonyms> (840)
N/A

>  <Target> (840)
5-HT Receptor

>  <Form> (840)
Free Base

>  <URL> (840)
http://www.selleckchem.com/products/rs-127445.html

>  <CAS Number> (840)
199864-87-4

>  <ALogP> (840)
4.298

>  <HBA_Count> (840)
2

>  <HBD_Count> (840)
1

>  <Num_RotatableBonds> (840)
2

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/05111810222D

 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
  7  8  1  0  0  0  0
  2  7  1  0  0  0  0
  9 10  1  0  0  0  0
  3  9  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
>  <Mol_ID> (841)
841

>  <Formula> (841)
C8H12ClNO3

>  <MolWeight> (841)
205.63878

>  <Item Name> (841)
Pyridoxine hydrochloride

>  <Catalog Number> (841)
S3113

>  <Synonyms> (841)
N/A

>  <Target> (841)
Vitamin

>  <Form> (841)
Hydrochloride

>  <URL> (841)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

>  <CAS Number> (841)
58-56-0

>  <ALogP> (841)
-0.108

>  <HBA_Count> (841)
1

>  <HBD_Count> (841)
3

>  <Num_RotatableBonds> (841)
2

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/05111810222D

 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> (842)
842

>  <Formula> (842)
C15H25ClN2O2

>  <MolWeight> (842)
300.8242

>  <Item Name> (842)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (842)
S2573

>  <Synonyms> (842)
N/A

>  <Target> (842)
Calcium Channel

>  <Form> (842)
Hydrochloride

>  <URL> (842)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (842)
136-47-0

>  <ALogP> (842)
3.343

>  <HBA_Count> (842)
2

>  <HBD_Count> (842)
1

>  <Num_RotatableBonds> (842)
9

$$$$
Urapidil hydrochloride.cdx
csChFnd80/05111810222D

 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
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   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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  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
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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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 17 18  1  0  0  0  0
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 22 23  1  0  0  0  0
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 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> (843)
843

>  <Formula> (843)
C20H30ClN5O3

>  <MolWeight> (843)
423.9369

>  <Item Name> (843)
Urapidil hydrochloride

>  <Catalog Number> (843)
S2025

>  <Synonyms> (843)
N/A

>  <Target> (843)
5-HT Receptor

>  <Form> (843)
Hydrochloride

>  <URL> (843)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

>  <CAS Number> (843)
64887-14-5

>  <ALogP> (843)
1.808

>  <HBA_Count> (843)
3

>  <HBD_Count> (843)
1

>  <Num_RotatableBonds> (843)
7

$$$$
Albendazole oxide.cdx
csChFnd80/05111810222D

 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
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   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
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  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> (844)
844

>  <Formula> (844)
C12H15N3O3S

>  <MolWeight> (844)
281.3308

>  <Item Name> (844)
Albendazole Oxide (Ricobendazole)

>  <Catalog Number> (844)
S1836

>  <Synonyms> (844)
N/A

>  <Target> (844)
Microtubule Associated

>  <Form> (844)
Free Base

>  <URL> (844)
http://www.selleckchem.com/products/albendazole-oxide-ricobendazole.html

>  <CAS Number> (844)
54029-12-8

>  <ALogP> (844)
1.953

>  <HBA_Count> (844)
4

>  <HBD_Count> (844)
2

>  <Num_RotatableBonds> (844)
5

$$$$
Alibendol.cdx
csChFnd80/05111810222D

 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> (845)
845

>  <Formula> (845)
C13H17NO4

>  <MolWeight> (845)
251.27838

>  <Item Name> (845)
Alibendol

>  <Catalog Number> (845)
S1928

>  <Synonyms> (845)
N/A

>  <Target> (845)
Others

>  <Form> (845)
Free Base

>  <URL> (845)
http://www.selleckchem.com/products/alibendol.html

>  <CAS Number> (845)
26750-81-2

>  <ALogP> (845)
1.248

>  <HBA_Count> (845)
2

>  <HBD_Count> (845)
3

>  <Num_RotatableBonds> (845)
6

$$$$
Aspartame.cdx
csChFnd80/05111810222D

 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> (846)
846

>  <Formula> (846)
C14H18N2O5

>  <MolWeight> (846)
294.30312

>  <Item Name> (846)
Aspartame

>  <Catalog Number> (846)
S2036

>  <Synonyms> (846)
Nutrasweet

>  <Target> (846)
Others

>  <Form> (846)
Free Base

>  <URL> (846)
http://www.selleckchem.com/products/aspartame.html

>  <CAS Number> (846)
22839-47-0

>  <ALogP> (846)
-2.455

>  <HBA_Count> (846)
4

>  <HBD_Count> (846)
2

>  <Num_RotatableBonds> (846)
8

$$$$
Bifonazole.cdx
csChFnd80/05111810222D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    8.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    7.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (847)
847

>  <Formula> (847)
C22H18N2

>  <MolWeight> (847)
310.39172

>  <Item Name> (847)
Bifonazole

>  <Catalog Number> (847)
S1854

>  <Synonyms> (847)
N/A

>  <Target> (847)
Antifection

>  <Form> (847)
Free Base

>  <URL> (847)
http://www.selleckchem.com/products/bifonazole.html

>  <CAS Number> (847)
60628-96-8

>  <ALogP> (847)
4.637

>  <HBA_Count> (847)
1

>  <HBD_Count> (847)
0

>  <Num_RotatableBonds> (847)
4

$$$$
Butoconazole nitrate.cdx
csChFnd80/05111810222D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0707    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    7.7707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.2873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.8659    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3740    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0716    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.0716    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9788    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 15  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (848)
848

>  <Formula> (848)
C19H18Cl3N3O3S

>  <MolWeight> (848)
474.78852

>  <Item Name> (848)
Butoconazole nitrate

>  <Catalog Number> (848)
S1833

>  <Synonyms> (848)
N/A

>  <Target> (848)
Antifection

>  <Form> (848)
Nitrate

>  <URL> (848)
http://www.selleckchem.com/products/butoconazole-nitrate.html

>  <CAS Number> (848)
64872-77-1

>  <ALogP> (848)
5.238

>  <HBA_Count> (848)
1

>  <HBD_Count> (848)
0

>  <Num_RotatableBonds> (848)
7

$$$$
Epalrestat.cdx
csChFnd80/05111810222D

 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
   11.5711    3.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
  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
  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> (849)
849

>  <Formula> (849)
C15H13NO3S2

>  <MolWeight> (849)
319.39862

>  <Item Name> (849)
Epalrestat

>  <Catalog Number> (849)
S2035

>  <Synonyms> (849)
N/A

>  <Target> (849)
Others

>  <Form> (849)
Free Base

>  <URL> (849)
http://www.selleckchem.com/products/epalrestat.html

>  <CAS Number> (849)
82159-09-9

>  <ALogP> (849)
3.442

>  <HBA_Count> (849)
2

>  <HBD_Count> (849)
0

>  <Num_RotatableBonds> (849)
4

$$$$
Ganciclovir.cdx
csChFnd80/05111810222D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (850)
850

>  <Formula> (850)
C9H13N5O4

>  <MolWeight> (850)
255.23062

>  <Item Name> (850)
Ganciclovir

>  <Catalog Number> (850)
S1878

>  <Synonyms> (850)
Cytovene

>  <Target> (850)
Antifection

>  <Form> (850)
Free Base

>  <URL> (850)
http://www.selleckchem.com/products/ganciclovir.html

>  <CAS Number> (850)
82410-32-0

>  <ALogP> (850)
-1.934

>  <HBA_Count> (850)
4

>  <HBD_Count> (850)
4

>  <Num_RotatableBonds> (850)
5

$$$$
Phentolamine mesilate.cdx
csChFnd80/05111810222D

 26 27  0  0  0  0  0  0  0  0999 V2000
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 10  1  1  0  0  0  0
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 15  3  1  0  0  0  0
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 21  5  2  0  0  0  0
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 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (851)
851

>  <Formula> (851)
C18H23N3O4S

>  <MolWeight> (851)
377.45792

>  <Item Name> (851)
Phentolamine Mesylate

>  <Catalog Number> (851)
S2038

>  <Synonyms> (851)
Regitine

>  <Target> (851)
adrenergic receptor

>  <Form> (851)
Mesylate

>  <URL> (851)
http://www.selleckchem.com/products/phentolamine-mesilate.html

>  <CAS Number> (851)
65-28-1

>  <ALogP> (851)
2.555

>  <HBA_Count> (851)
1

>  <HBD_Count> (851)
2

>  <Num_RotatableBonds> (851)
4

$$$$
Sulphadimethoxine.cdx
csChFnd80/05111810222D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0538    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    0.0000    4.8878    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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 11  4  1  0  0  0  0
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 16  2  1  0  0  0  0
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 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (852)
852

>  <Formula> (852)
C12H14N4O4S

>  <MolWeight> (852)
310.32896

>  <Item Name> (852)
Sulphadimethoxine

>  <Catalog Number> (852)
S1962

>  <Synonyms> (852)
Di-Methox, Albon

>  <Target> (852)
Antifection

>  <Form> (852)
Free Base

>  <URL> (852)
http://www.selleckchem.com/products/sulphadimethoxine.html

>  <CAS Number> (852)
122-11-2

>  <ALogP> (852)
1.358

>  <HBA_Count> (852)
6

>  <HBD_Count> (852)
2

>  <Num_RotatableBonds> (852)
5

$$$$
Uridine.cdx
csChFnd80/05111810222D

 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
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    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
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 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> (853)
853

>  <Formula> (853)
C9H12N2O6

>  <MolWeight> (853)
244.20138

>  <Item Name> (853)
Uridine

>  <Catalog Number> (853)
S2029

>  <Synonyms> (853)
N/A

>  <Target> (853)
DNA/RNA Synthesis

>  <Form> (853)
Free Base

>  <URL> (853)
http://www.selleckchem.com/products/uridine.html

>  <CAS Number> (853)
58-96-8

>  <ALogP> (853)
-2.451

>  <HBA_Count> (853)
3

>  <HBD_Count> (853)
4

>  <Num_RotatableBonds> (853)
2

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/05111810222D

 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
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    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
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   13.0889    2.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (854)
854

>  <Formula> (854)
C18H28N2O7

>  <MolWeight> (854)
384.42412

>  <Item Name> (854)
Enalaprilat dihydrate

>  <Catalog Number> (854)
S1657

>  <Synonyms> (854)
N/A

>  <Target> (854)
RAAS

>  <Form> (854)
Dihydrate

>  <URL> (854)
http://www.selleckchem.com/products/Enalaprilat.html

>  <CAS Number> (854)
84680-54-6

>  <ALogP> (854)
-1.53

>  <HBA_Count> (854)
3

>  <HBD_Count> (854)
1

>  <Num_RotatableBonds> (854)
8

$$$$
Cefoperazone acid.cdx
csChFnd80/05111810222D

 45 49  0  0  0  0  0  0  0  0999 V2000
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    5.8404   10.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (855)
855

>  <Formula> (855)
C25H27N9O8S2

>  <MolWeight> (855)
645.66738

>  <Item Name> (855)
Cefoperazone (Cefobid)

>  <Catalog Number> (855)
S1611

>  <Synonyms> (855)
N/A

>  <Target> (855)
Antifection

>  <Form> (855)
Free Base

>  <URL> (855)
http://www.selleckchem.com/products/cefoperazone-cefobid.html

>  <CAS Number> (855)
62893-19-0

>  <ALogP> (855)
-0.792

>  <HBA_Count> (855)
9

>  <HBD_Count> (855)
3

>  <Num_RotatableBonds> (855)
9

$$$$
Acemetacin.cdx
csChFnd80/05111810222D

 29 31  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (856)
856

>  <Formula> (856)
C21H18ClNO6

>  <MolWeight> (856)
415.82372

>  <Item Name> (856)
Acemetacin (Emflex)

>  <Catalog Number> (856)
S2602

>  <Synonyms> (856)
N/A

>  <Target> (856)
COX

>  <Form> (856)
Free Base

>  <URL> (856)
http://www.selleckchem.com/products/acemetacin-emflex.html

>  <CAS Number> (856)
53164-05-9

>  <ALogP> (856)
3.942

>  <HBA_Count> (856)
5

>  <HBD_Count> (856)
0

>  <Num_RotatableBonds> (856)
7

$$$$
NATACYN (natamycin).cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (857)
857

>  <Formula> (857)
C33H47NO13

>  <MolWeight> (857)
665.72518

>  <Item Name> (857)
Natamycin

>  <Catalog Number> (857)
S1517

>  <Synonyms> (857)
Pimaricin

>  <Target> (857)
Antifection

>  <Form> (857)
Free Base

>  <URL> (857)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

>  <CAS Number> (857)
7681-93-8

>  <ALogP> (857)
-2.824

>  <HBA_Count> (857)
7

>  <HBD_Count> (857)
5

>  <Num_RotatableBonds> (857)
3

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/05111810222D

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    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
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8332    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2026    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9658    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478    5.1698    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
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (858)
858

>  <Formula> (858)
C17H26ClNO4

>  <MolWeight> (858)
343.84564

>  <Item Name> (858)
Buflomedil HCl

>  <Catalog Number> (858)
S2607

>  <Synonyms> (858)
N/A

>  <Target> (858)
Adrenergic Receptor

>  <Form> (858)
Hydrochloride

>  <URL> (858)
http://www.selleckchem.com/products/auflomedil-hcl.html

>  <CAS Number> (858)
35543-24-9

>  <ALogP> (858)
2.939

>  <HBA_Count> (858)
4

>  <HBD_Count> (858)
0

>  <Num_RotatableBonds> (858)
8

$$$$
Clindamycin palmitate hydrochloride.cdx
csChFnd80/05111810222D

 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
    8.7194    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9319    2.3042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1443    3.0042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1443    4.4042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    9.9319    6.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112    5.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    5.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    2.3066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5650    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7732    5.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7732    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5650    3.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3525    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9856    7.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1939    6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1939    5.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4063    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4063    3.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6145    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6145    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4021    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1896    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9772    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7648    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7648    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9772    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070    2.3042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5070    0.9042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7194    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    0.2066    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    3.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863    0.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    2.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    3.0687    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3402    4.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    4.4002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5076    3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6402    0.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    5.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    6.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402    7.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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
  1  8  1  0  0  0  0
  5  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
 11 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (859)
859

>  <Formula> (859)
C34H64Cl2N2O6S

>  <MolWeight> (859)
699.85276

>  <Item Name> (859)
Clindamycin palmitate HCl

>  <Catalog Number> (859)
S2596

>  <Synonyms> (859)
N/A

>  <Target> (859)
Others

>  <Form> (859)
Hydrochloride

>  <URL> (859)
http://www.selleckchem.com/products/clindamycin-palmitate-hcl.html

>  <CAS Number> (859)
25507-04-4

>  <ALogP> (859)
8.635

>  <HBA_Count> (859)
4

>  <HBD_Count> (859)
3

>  <Num_RotatableBonds> (859)
23

$$$$
Clobetasol propionate.cdx
csChFnd80/05111810222D

 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
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 H   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
    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   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
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  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
  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
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (860)
860

>  <Formula> (860)
C25H32ClFO5

>  <MolWeight> (860)
466.9699832

>  <Item Name> (860)
Clobetasol propionate

>  <Catalog Number> (860)
S2584

>  <Synonyms> (860)
N/A

>  <Target> (860)
Glucocorticoid Receptor

>  <Form> (860)
Free Base

>  <URL> (860)
http://www.selleckchem.com/products/clobetasol-propionate.html

>  <CAS Number> (860)
25122-46-7

>  <ALogP> (860)
3.958

>  <HBA_Count> (860)
4

>  <HBD_Count> (860)
1

>  <Num_RotatableBonds> (860)
5

$$$$
Lonidamine.cdx
csChFnd80/05111810222D

 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
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    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> (861)
861

>  <Formula> (861)
C15H10Cl2N2O2

>  <MolWeight> (861)
321.1581

>  <Item Name> (861)
Lonidamine

>  <Catalog Number> (861)
S2610

>  <Synonyms> (861)
N/A

>  <Target> (861)
Others

>  <Form> (861)
Free Base

>  <URL> (861)
http://www.selleckchem.com/products/lonidamine.html

>  <CAS Number> (861)
50264-69-2

>  <ALogP> (861)
4.65

>  <HBA_Count> (861)
2

>  <HBD_Count> (861)
0

>  <Num_RotatableBonds> (861)
3

$$$$
L-Thyroxine.cdx
csChFnd80/05111810222D

 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
    1.2124    2.1024    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
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7164    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1412    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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M  END
>  <Mol_ID> (862)
862

>  <Formula> (862)
C15H11I4NO4

>  <MolWeight> (862)
776.87002

>  <Item Name> (862)
L-Thyroxine

>  <Catalog Number> (862)
S2599

>  <Synonyms> (862)
N/A

>  <Target> (862)
Others

>  <Form> (862)
Free Base

>  <URL> (862)
http://www.selleckchem.com/products/l-thyroxine.html

>  <CAS Number> (862)
51-48-9

>  <ALogP> (862)
2.026

>  <HBA_Count> (862)
2

>  <HBD_Count> (862)
2

>  <Num_RotatableBonds> (862)
5

$$$$
Miglitol.cdx
csChFnd80/05111810222D

 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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (863)
863

>  <Formula> (863)
C8H17NO5

>  <MolWeight> (863)
207.22428

>  <Item Name> (863)
Miglitol (Glyset)

>  <Catalog Number> (863)
S2589

>  <Synonyms> (863)
N/A

>  <Target> (863)
Others

>  <Form> (863)
Free Base

>  <URL> (863)
http://www.selleckchem.com/products/miglitol-glyset.html

>  <CAS Number> (863)
72432-03-2

>  <ALogP> (863)
-2.444

>  <HBA_Count> (863)
0

>  <HBD_Count> (863)
5

>  <Num_RotatableBonds> (863)
3

$$$$
Phenacetin.cdx
csChFnd80/05111810222D

 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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    2.4249    0.0024    0.0000 O   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
    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
    9.7079    2.8073    0.0000 C   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
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  2  7  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (864)
864

>  <Formula> (864)
C10H13NO2

>  <MolWeight> (864)
179.21572

>  <Item Name> (864)
Phenacetin

>  <Catalog Number> (864)
S2577

>  <Synonyms> (864)
N/A

>  <Target> (864)
COX

>  <Form> (864)
Free Base

>  <URL> (864)
http://www.selleckchem.com/products/phenacetin.html

>  <CAS Number> (864)
62-44-2

>  <ALogP> (864)
1.282

>  <HBA_Count> (864)
2

>  <HBD_Count> (864)
1

>  <Num_RotatableBonds> (864)
3

$$$$
Esomeprazole sodium.cdx
csChFnd80/05111810222D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4595    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
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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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 10 11  1  0  0  0  0
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 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (865)
865

>  <Formula> (865)
C17H18N3NaO3S

>  <MolWeight> (865)
367.39789

>  <Item Name> (865)
Esomeprazole Sodium

>  <Catalog Number> (865)
S2233

>  <Synonyms> (865)
N/A

>  <Target> (865)
ATPase

>  <Form> (865)
Sodium salt

>  <URL> (865)
http://www.selleckchem.com/products/Esomeprazole-sodium-Nexium-I.V..html

>  <CAS Number> (865)
161796-78-7

>  <ALogP> (865)
3.008

>  <HBA_Count> (865)
5

>  <HBD_Count> (865)
0

>  <Num_RotatableBonds> (865)
5

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/05111810222D

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5207    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
    1.2124    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.1207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6373    5.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 13  1  0  0  0  0
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 14 34  1  0  0  0  0
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M  END
>  <Mol_ID> (866)
866

>  <Formula> (866)
C22H25ClN2O8

>  <MolWeight> (866)
480.8955

>  <Item Name> (866)
Tetracycline hydrochloride

>  <Catalog Number> (866)
S2574

>  <Synonyms> (866)
N/A

>  <Target> (866)
Antifection

>  <Form> (866)
Hydrochloride

>  <URL> (866)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

>  <CAS Number> (866)
64-75-5

>  <ALogP> (866)
-0.513

>  <HBA_Count> (866)
3

>  <HBD_Count> (866)
4

>  <Num_RotatableBonds> (866)
2

$$$$
Thiamphenicol.cdx
csChFnd80/05111810222D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (867)
867

>  <Formula> (867)
C12H15Cl2NO5S

>  <MolWeight> (867)
356.2222

>  <Item Name> (867)
Thiamphenicol (Thiophenicol)

>  <Catalog Number> (867)
S2583

>  <Synonyms> (867)
N/A

>  <Target> (867)
Antifection

>  <Form> (867)
Free Base

>  <URL> (867)
http://www.selleckchem.com/products/thiamphenicol-thiophenicol.html

>  <CAS Number> (867)
15318-45-3

>  <ALogP> (867)
0.657

>  <HBA_Count> (867)
3

>  <HBD_Count> (867)
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>  <Num_RotatableBonds> (867)
6

$$$$
Tolfenamic acid.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (868)
868

>  <Formula> (868)
C14H12ClNO2

>  <MolWeight> (868)
261.70358

>  <Item Name> (868)
Tolfenamic acid

>  <Catalog Number> (868)
S1959

>  <Synonyms> (868)
N/A

>  <Target> (868)
COX

>  <Form> (868)
Free Base

>  <URL> (868)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (868)
13710-19-5

>  <ALogP> (868)
4.16

>  <HBA_Count> (868)
1

>  <HBD_Count> (868)
1

>  <Num_RotatableBonds> (868)
3

$$$$
Tolvaptan.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (869)
869

>  <Formula> (869)
C26H25ClN2O3

>  <MolWeight> (869)
448.9413

>  <Item Name> (869)
Tolvaptan (OPC-41061)

>  <Catalog Number> (869)
S2593

>  <Synonyms> (869)
Samsca

>  <Target> (869)
Estrogen/progestogen Receptor

>  <Form> (869)
Free Base

>  <URL> (869)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

>  <CAS Number> (869)
150683-30-0

>  <ALogP> (869)
5.127

>  <HBA_Count> (869)
2

>  <HBD_Count> (869)
2

>  <Num_RotatableBonds> (869)
3

$$$$
Zidovudine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (870)
870

>  <Formula> (870)
C10H13N5O4

>  <MolWeight> (870)
267.24132

>  <Item Name> (870)
Zidovudine (Retrovir)

>  <Catalog Number> (870)
S2579

>  <Synonyms> (870)
azidothymidine

>  <Target> (870)
Reverse Transcriptase

>  <Form> (870)
Free Base

>  <URL> (870)
http://www.selleckchem.com/products/zidovudine-retrovir.html

>  <CAS Number> (870)
30516-87-1

>  <ALogP> (870)
0.064

>  <HBA_Count> (870)
4

>  <HBD_Count> (870)
2

>  <Num_RotatableBonds> (870)
3

$$$$
10-DAB.cdx
csChFnd80/05111810222D

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  2 27  1  6  0  0  0
 19 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
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 38 39  1  0  0  0  0
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  3 40  1  6  0  0  0
M  END
>  <Mol_ID> (871)
871

>  <Formula> (871)
C29H36O10

>  <MolWeight> (871)
544.59014

>  <Item Name> (871)
10-DAB (10-Deacetylbaccatin)

>  <Catalog Number> (871)
S2409

>  <Synonyms> (871)
N/A

>  <Target> (871)
Others

>  <Form> (871)
Free Base

>  <URL> (871)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

>  <CAS Number> (871)
32981-86-5

>  <ALogP> (871)
0.364

>  <HBA_Count> (871)
6

>  <HBD_Count> (871)
3

>  <Num_RotatableBonds> (871)
5

$$$$
Cephalomannine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (872)
872

>  <Formula> (872)
C45H53NO14

>  <MolWeight> (872)
831.90062

>  <Item Name> (872)
Cephalomannine

>  <Catalog Number> (872)
S2408

>  <Synonyms> (872)
N/A

>  <Target> (872)
Others

>  <Form> (872)
Free Base

>  <URL> (872)
http://www.selleckchem.com/products/cephalomannine.html

>  <CAS Number> (872)
71610-00-9

>  <ALogP> (872)
2.937

>  <HBA_Count> (872)
11

>  <HBD_Count> (872)
3

>  <Num_RotatableBonds> (872)
14

$$$$
Genipin.cdx
csChFnd80/05111810222D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (873)
873

>  <Formula> (873)
C11H14O5

>  <MolWeight> (873)
226.22586

>  <Item Name> (873)
Genipin

>  <Catalog Number> (873)
S2412

>  <Synonyms> (873)
N/A

>  <Target> (873)
Others

>  <Form> (873)
Free Base

>  <URL> (873)
http://www.selleckchem.com/products/genipin.html

>  <CAS Number> (873)
6902-77-8

>  <ALogP> (873)
-0.319

>  <HBA_Count> (873)
3

>  <HBD_Count> (873)
1

>  <Num_RotatableBonds> (873)
3

$$$$
Geniposide.cdx
csChFnd80/05111810222D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  5  8  1  1  0  0  0
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 10  9  1  1  0  0  0
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 17 29  1  1  0  0  0
M  END
>  <Mol_ID> (874)
874

>  <Formula> (874)
C17H24O10

>  <MolWeight> (874)
388.36646

>  <Item Name> (874)
Geniposide

>  <Catalog Number> (874)
S2411

>  <Synonyms> (874)
N/A

>  <Target> (874)
Others

>  <Form> (874)
Free Base

>  <URL> (874)
http://www.selleckchem.com/products/geniposide.html

>  <CAS Number> (874)
24512-63-8

>  <ALogP> (874)
-2.066

>  <HBA_Count> (874)
5

>  <HBD_Count> (874)
5

>  <Num_RotatableBonds> (874)
6

$$$$
Geniposidic acid.cdx
csChFnd80/05111810222D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 10  1  1  0  0  0
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M  END
>  <Mol_ID> (875)
875

>  <Formula> (875)
C16H22O10

>  <MolWeight> (875)
374.33988

>  <Item Name> (875)
Geniposidic acid

>  <Catalog Number> (875)
S2413

>  <Synonyms> (875)
N/A

>  <Target> (875)
Immunology & Inflammation related

>  <Form> (875)
Free Base

>  <URL> (875)
http://www.selleckchem.com/products/geniposidic-acid.html

>  <CAS Number> (875)
27741-01-1

>  <ALogP> (875)
-2.291

>  <HBA_Count> (875)
4

>  <HBD_Count> (875)
5

>  <Num_RotatableBonds> (875)
5

$$$$
Gliclazide.cdx
csChFnd80/05111810222D

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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
  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
 10 13  2  0  0  0  0
  8 14  2  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
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 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
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M  END
>  <Mol_ID> (876)
876

>  <Formula> (876)
C15H21N3O3S

>  <MolWeight> (876)
323.41054

>  <Item Name> (876)
Gliclazide (Diamicron)

>  <Catalog Number> (876)
S2601

>  <Synonyms> (876)
N/A

>  <Target> (876)
Potassium Channel

>  <Form> (876)
Free Base

>  <URL> (876)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (876)
21187-98-4

>  <ALogP> (876)
1.905

>  <HBA_Count> (876)
3

>  <HBD_Count> (876)
2

>  <Num_RotatableBonds> (876)
3

$$$$
Idebenone.cdx
csChFnd80/05111810222D

 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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  3  4  1  0  0  0  0
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  1  7  2  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  5 14  1  0  0  0  0
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 22 23  1  0  0  0  0
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M  END
>  <Mol_ID> (877)
877

>  <Formula> (877)
C19H30O5

>  <MolWeight> (877)
338.4385

>  <Item Name> (877)
Idebenone

>  <Catalog Number> (877)
S2605

>  <Synonyms> (877)
N/A

>  <Target> (877)
ROS

>  <Form> (877)
Free Base

>  <URL> (877)
http://www.selleckchem.com/products/idebenone.html

>  <CAS Number> (877)
58186-27-9

>  <ALogP> (877)
3.836

>  <HBA_Count> (877)
4

>  <HBD_Count> (877)
1

>  <Num_RotatableBonds> (877)
12

$$$$
Paeoniflorin.cdx
csChFnd80/05111810222D

 36 41  0  0  0  0  0  0  0  0999 V2000
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 23 13  1  0  0  0  0
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M  END
>  <Mol_ID> (878)
878

>  <Formula> (878)
C23H28O11

>  <MolWeight> (878)
480.46182

>  <Item Name> (878)
Paeoniflorin

>  <Catalog Number> (878)
S2410

>  <Synonyms> (878)
N/A

>  <Target> (878)
Others

>  <Form> (878)
Free Base

>  <URL> (878)
http://www.selleckchem.com/products/paeoniflorin.html

>  <CAS Number> (878)
23180-57-6

>  <ALogP> (878)
-1.283

>  <HBA_Count> (878)
6

>  <HBD_Count> (878)
4

>  <Num_RotatableBonds> (878)
7

$$$$
Quinapril hydrochloride.cdx
csChFnd80/05111810222D

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   13.3073    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.2976    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
   15.9994    2.4354    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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 31 23  1  0  0  0  0
 11 32  1  1  0  0  0
M  END
>  <Mol_ID> (879)
879

>  <Formula> (879)
C25H31ClN2O5

>  <MolWeight> (879)
474.97704

>  <Item Name> (879)
Quinapril hydrochloride (Accupril)

>  <Catalog Number> (879)
S2581

>  <Synonyms> (879)
N/A

>  <Target> (879)
RAAS

>  <Form> (879)
Hydrochloride

>  <URL> (879)
http://www.selleckchem.com/products/quinapril-hydrochloride-accupril.html

>  <CAS Number> (879)
82586-55-8

>  <ALogP> (879)
1.038

>  <HBA_Count> (879)
4

>  <HBD_Count> (879)
1

>  <Num_RotatableBonds> (879)
10

$$$$
Scopine.cdx
csChFnd80/05111810222D

 15 17  0  0  0  0  0  0  0  0999 V2000
    2.1048    2.6731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8018    2.1613    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4001    3.4272    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6833    3.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.6833    4.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    6.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  1  0  0  0
  8 13  1  6  0  0  0
  4 14  1  6  0  0  0
  5 15  1  0  0  0  0
M  END
>  <Mol_ID> (880)
880

>  <Formula> (880)
C8H13NO2

>  <MolWeight> (880)
155.19432

>  <Item Name> (880)
Scopine

>  <Catalog Number> (880)
S2545

>  <Synonyms> (880)
N/A

>  <Target> (880)
Adrenergic Receptor

>  <Form> (880)
Free Base

>  <URL> (880)
http://www.selleckchem.com/products/scopine.html

>  <CAS Number> (880)
498-45-3

>  <ALogP> (880)
-0.627

>  <HBA_Count> (880)
1

>  <HBD_Count> (880)
1

>  <Num_RotatableBonds> (880)
0

$$$$
Atracurium besylate.cdx
csChFnd80/05111810222D

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    1.2082   13.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580   13.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   14.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (881)
881

>  <Formula> (881)
C65H82N2O18S2

>  <MolWeight> (881)
1243.47918

>  <Item Name> (881)
Atracurium besylate

>  <Catalog Number> (881)
S1832

>  <Synonyms> (881)
N/A

>  <Target> (881)
AChR

>  <Form> (881)
Dibesylate

>  <URL> (881)
http://www.selleckchem.com/products/atracurium-besylate.html

>  <CAS Number> (881)
64228-81-5

>  <ALogP> (881)
3.646

>  <HBA_Count> (881)
12

>  <HBD_Count> (881)
0

>  <Num_RotatableBonds> (881)
28

$$$$
Captopril.cdx
csChFnd80/05111810222D

 14 14  0  0  0  0  0  0  0  0999 V2000
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 10 13  1  1  0  0  0
 11 14  1  0  0  0  0
  2  9  1  0  0  0  0
M  END
>  <Mol_ID> (882)
882

>  <Formula> (882)
C9H15NO3S

>  <MolWeight> (882)
217.2853

>  <Item Name> (882)
Captopril (Capoten)

>  <Catalog Number> (882)
S2051

>  <Synonyms> (882)
N/A

>  <Target> (882)
RAAS

>  <Form> (882)
Free Base

>  <URL> (882)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (882)
62571-86-2

>  <ALogP> (882)
0.667

>  <HBA_Count> (882)
2

>  <HBD_Count> (882)
0

>  <Num_RotatableBonds> (882)
3

$$$$
Cyproterone acetate.cdx
csChFnd80/05111810222D

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    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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 10  5  1  0  0  0  0
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  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
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 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (883)
883

>  <Formula> (883)
C24H29ClO4

>  <MolWeight> (883)
416.93766

>  <Item Name> (883)
Cyproterone acetate

>  <Catalog Number> (883)
S2042

>  <Synonyms> (883)
N/A

>  <Target> (883)
Androgen Receptor/P450

>  <Form> (883)
Free Base

>  <URL> (883)
http://www.selleckchem.com/products/cyproterone-acetate.html

>  <CAS Number> (883)
427-51-0

>  <ALogP> (883)
3.314

>  <HBA_Count> (883)
4

>  <HBD_Count> (883)
0

>  <Num_RotatableBonds> (883)
3

$$$$
Cytidine.cdx
csChFnd80/05111810222D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  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
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (884)
884

>  <Formula> (884)
C9H13N3O5

>  <MolWeight> (884)
243.21662

>  <Item Name> (884)
Cytidine

>  <Catalog Number> (884)
S2053

>  <Synonyms> (884)
N/A

>  <Target> (884)
Others

>  <Form> (884)
Free Base

>  <URL> (884)
http://www.selleckchem.com/products/cytidine.html

>  <CAS Number> (884)
65-46-3

>  <ALogP> (884)
-2.396

>  <HBA_Count> (884)
3

>  <HBD_Count> (884)
4

>  <Num_RotatableBonds> (884)
2

$$$$
Doxifluridine.cdx
csChFnd80/05111810222D

 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
    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 N   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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  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
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 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (885)
885

>  <Formula> (885)
C9H11FN2O5

>  <MolWeight> (885)
246.1924432

>  <Item Name> (885)
Doxifluridine

>  <Catalog Number> (885)
S2045

>  <Synonyms> (885)
N/A

>  <Target> (885)
Phosphorylase

>  <Form> (885)
Free Base

>  <URL> (885)
http://www.selleckchem.com/products/doxifluridine.html

>  <CAS Number> (885)
3094-09-5

>  <ALogP> (885)
-1.653

>  <HBA_Count> (885)
3

>  <HBD_Count> (885)
3

>  <Num_RotatableBonds> (885)
1

$$$$
Gimeracil.cdx
csChFnd80/05111810222D

  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
    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
    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (886)
886

>  <Formula> (886)
C5H4ClNO2

>  <MolWeight> (886)
145.54376

>  <Item Name> (886)
Gimeracil

>  <Catalog Number> (886)
S2055

>  <Synonyms> (886)
N/A

>  <Target> (886)
Dehydrogenase

>  <Form> (886)
Free Base

>  <URL> (886)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (886)
103766-25-2

>  <ALogP> (886)
-0.493

>  <HBA_Count> (886)
1

>  <HBD_Count> (886)
2

>  <Num_RotatableBonds> (886)
0

$$$$
Lornoxicam.cdx
csChFnd80/05111810222D

 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
    6.0538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    3.7451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8455    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  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  3  1  0  0  0  0
  2  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13  2  2  0  0  0  0
 11 14  1  0  0  0  0
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  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 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> (887)
887

>  <Formula> (887)
C13H10ClN3O4S2

>  <MolWeight> (887)
371.8192

>  <Item Name> (887)
Lornoxicam (Xefo)

>  <Catalog Number> (887)
S2047

>  <Synonyms> (887)
N/A

>  <Target> (887)
COX

>  <Form> (887)
Free Base

>  <URL> (887)
http://www.selleckchem.com/products/lornoxicam-xefo.html

>  <CAS Number> (887)
70374-39-9

>  <ALogP> (887)
0.913

>  <HBA_Count> (887)
4

>  <HBD_Count> (887)
2

>  <Num_RotatableBonds> (887)
2

$$$$
Memantine HCl.cdx
csChFnd80/05111810222D

 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
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  2  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 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> (888)
888

>  <Formula> (888)
C12H22ClN

>  <MolWeight> (888)
215.76278

>  <Item Name> (888)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (888)
S2043

>  <Synonyms> (888)
N/A

>  <Target> (888)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (888)
Hydrochloride

>  <URL> (888)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (888)
41100-52-1

>  <ALogP> (888)
2.289

>  <HBA_Count> (888)
0

>  <HBD_Count> (888)
1

>  <Num_RotatableBonds> (888)
0

$$$$
Metoprolol tartrate.cdx
csChFnd80/05111810222D

 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
   20.6903    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9027    6.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1152    3.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.5284   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299   11.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   10.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    8.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    8.9100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224   10.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   10.1215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214   12.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    7.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9274    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6269    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7254    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0259    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4299    5.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8239    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229    2.7543    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.9224    3.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    3.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0209    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3214    6.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4199    5.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9224    1.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  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
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 23 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 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 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 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
>  <Mol_ID> (889)
889

>  <Formula> (889)
C34H56N2O12

>  <MolWeight> (889)
684.81464

>  <Item Name> (889)
Metoprolol tartrate

>  <Catalog Number> (889)
S1856

>  <Synonyms> (889)
N/A

>  <Target> (889)
Adrenergic Receptor

>  <Form> (889)
Tartrate

>  <URL> (889)
http://www.selleckchem.com/products/metoprolol-tartrate.html

>  <CAS Number> (889)
392-17-7

>  <ALogP> (889)
-3.559

>  <HBA_Count> (889)
6

>  <HBD_Count> (889)
6

>  <Num_RotatableBonds> (889)
21

$$$$
Nimesulide.cdx
csChFnd80/05111810222D

 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
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    8.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    5.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (890)
890

>  <Formula> (890)
C13H12N2O5S

>  <MolWeight> (890)
308.30978

>  <Item Name> (890)
Nimesulide

>  <Catalog Number> (890)
S2040

>  <Synonyms> (890)
N/A

>  <Target> (890)
COX

>  <Form> (890)
Free Base

>  <URL> (890)
http://www.selleckchem.com/products/nimesulide.html

>  <CAS Number> (890)
51803-78-2

>  <ALogP> (890)
2.195

>  <HBA_Count> (890)
3

>  <HBD_Count> (890)
1

>  <Num_RotatableBonds> (890)
5

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/05111810222D

 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
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   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
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   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> (891)
891

>  <Formula> (891)
C12H19NO10

>  <MolWeight> (891)
337.27996

>  <Item Name> (891)
Noradrenaline bitartrate monohydrate (Levoph

>  <Catalog Number> (891)
S2615

>  <Synonyms> (891)
N/A

>  <Target> (891)
Adrenergic Receptor

>  <Form> (891)
 bitartrate monohydrate

>  <URL> (891)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

>  <CAS Number> (891)
108341-18-0

>  <ALogP> (891)
-4.409

>  <HBA_Count> (891)
2

>  <HBD_Count> (891)
6

>  <Num_RotatableBonds> (891)
5

$$$$
Orphenadrine citrate.cdx
csChFnd80/05111810222D

 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> (892)
892

>  <Formula> (892)
C24H31NO8

>  <MolWeight> (892)
461.50484

>  <Item Name> (892)
Orphenadrine citrate (Norflex)

>  <Catalog Number> (892)
S2054

>  <Synonyms> (892)
N/A

>  <Target> (892)
AChR

>  <Form> (892)
Citrate

>  <URL> (892)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

>  <CAS Number> (892)
4682-36-4

>  <ALogP> (892)
-0.483

>  <HBA_Count> (892)
4

>  <HBD_Count> (892)
0

>  <Num_RotatableBonds> (892)
11

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/05111810222D

 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
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    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
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    6.0622    2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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> (893)
893

>  <Formula> (893)
C22H28N2O11

>  <MolWeight> (893)
496.46452

>  <Item Name> (893)
Oxytetracycline dihydrate

>  <Catalog Number> (893)
S2052

>  <Synonyms> (893)
N/A

>  <Target> (893)
Others

>  <Form> (893)
Dihydrate

>  <URL> (893)
http://www.selleckchem.com/products/oxytetracycline-dihydrate.html

>  <CAS Number> (893)
6153-64-6

>  <ALogP> (893)
-2.309

>  <HBA_Count> (893)
3

>  <HBD_Count> (893)
5

>  <Num_RotatableBonds> (893)
2

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/05111810222D

 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
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 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 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> (894)
894

>  <Formula> (894)
C19H21ClN2O3S

>  <MolWeight> (894)
392.89964

>  <Item Name> (894)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (894)
S2046

>  <Synonyms> (894)
N/A

>  <Target> (894)
P450 (e.g. CYP17)

>  <Form> (894)
Hydrochloride

>  <URL> (894)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (894)
112529-15-4

>  <ALogP> (894)
4.289

>  <HBA_Count> (894)
4

>  <HBD_Count> (894)
1

>  <Num_RotatableBonds> (894)
7

$$$$
Pramiracetam.cdx
csChFnd80/05111810222D

 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
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    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> (895)
895

>  <Formula> (895)
C14H27N3O2

>  <MolWeight> (895)
269.38308

>  <Item Name> (895)
Pramiracetam

>  <Catalog Number> (895)
S2594

>  <Synonyms> (895)
N/A

>  <Target> (895)
Others

>  <Form> (895)
Free Base

>  <URL> (895)
http://www.selleckchem.com/products/pramiracetam.html

>  <CAS Number> (895)
68497-62-1

>  <ALogP> (895)
0.486

>  <HBA_Count> (895)
2

>  <HBD_Count> (895)
1

>  <Num_RotatableBonds> (895)
7

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/05111810222D

 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> (896)
896

>  <Formula> (896)
C16H13Cl3N2OS

>  <MolWeight> (896)
387.71122

>  <Item Name> (896)
Tioconazole

>  <Catalog Number> (896)
S1910

>  <Synonyms> (896)
N/A

>  <Target> (896)
Antifection

>  <Form> (896)
Free Base

>  <URL> (896)
http://www.selleckchem.com/products/tioconazole.html

>  <CAS Number> (896)
65899-73-2

>  <ALogP> (896)
4.437

>  <HBA_Count> (896)
2

>  <HBD_Count> (896)
0

>  <Num_RotatableBonds> (896)
6

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/05111810222D

 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> (897)
897

>  <Formula> (897)
C13H21ClN6O4

>  <MolWeight> (897)
360.79664

>  <Item Name> (897)
Valaciclovir HCl

>  <Catalog Number> (897)
S1876

>  <Synonyms> (897)
N/A

>  <Target> (897)
Antifection

>  <Form> (897)
Hydrochloride

>  <URL> (897)
http://www.selleckchem.com/products/valaciclovir-hcl.html

>  <CAS Number> (897)
124832-27-5

>  <ALogP> (897)
-0.296

>  <HBA_Count> (897)
6

>  <HBD_Count> (897)
3

>  <Num_RotatableBonds> (897)
8

$$$$

csChFnd80/05111810222D

 75 80  0  0  0  0  0  0  0  0999 V2000
   13.7118   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9242   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1366   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1366   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9242   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4994   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3490   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5614   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7739   -5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7739   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9864   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000   -8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7124   -8.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3951  -16.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5454  -16.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3330  -16.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206  -16.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6957  -16.9165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2136  -16.6492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 58 45  1  0  0  0  0
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 69 72  1  1  0  0  0
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 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
M  END
>  <Mol_ID> (898)
898

>  <Formula> (898)
C58H66O15S2

>  <MolWeight> (898)
1067.26564

>  <Item Name> (898)
TAK-875

>  <Catalog Number> (898)
S2637

>  <Synonyms> (898)
N/A

>  <Target> (898)
GPR

>  <Form> (898)
Hydrate

>  <URL> (898)
http://www.selleckchem.com/products/tak-875.html

>  <CAS Number> (898)
1374598-80-7

>  <ALogP> (898)
9.968

>  <HBA_Count> (898)
12

>  <HBD_Count> (898)
0

>  <Num_RotatableBonds> (898)
22

$$$$
AMG 458.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (899)
899

>  <Formula> (899)
C30H29N5O5

>  <MolWeight> (899)
539.58176

>  <Item Name> (899)
AMG458

>  <Catalog Number> (899)
S2747

>  <Synonyms> (899)
N/A

>  <Target> (899)
c-Met

>  <Form> (899)
Free Base

>  <URL> (899)
http://www.selleckchem.com/products/amg458.html

>  <CAS Number> (899)
913376-83-7

>  <ALogP> (899)
3.125

>  <HBA_Count> (899)
6

>  <HBD_Count> (899)
1

>  <Num_RotatableBonds> (899)
8

$$$$
PHA-848125.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (900)
900

>  <Formula> (900)
C25H32N8O

>  <MolWeight> (900)
460.57458

>  <Item Name> (900)
PHA-848125

>  <Catalog Number> (900)
S2751

>  <Synonyms> (900)
N/A

>  <Target> (900)
CDK

>  <Form> (900)
Free Base

>  <URL> (900)
http://www.selleckchem.com/products/pha-848125.html

>  <CAS Number> (900)
802539-81-7

>  <ALogP> (900)
3.825

>  <HBA_Count> (900)
4

>  <HBD_Count> (900)
2

>  <Num_RotatableBonds> (900)
4

$$$$
PENETREX (enoxacin).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (901)
901

>  <Formula> (901)
C15H17FN4O3

>  <MolWeight> (901)
320.3188832

>  <Item Name> (901)
Enoxacin (Penetrex)

>  <Catalog Number> (901)
S1756

>  <Synonyms> (901)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami

>  <Target> (901)
Topoisomerase

>  <Form> (901)
Free Base

>  <URL> (901)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

>  <CAS Number> (901)
74011-58-8

>  <ALogP> (901)
-1.483

>  <HBA_Count> (901)
3

>  <HBD_Count> (901)
1

>  <Num_RotatableBonds> (901)
3

$$$$
CAPITAL SOLEIL 15 (avobenzone ).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (902)
902

>  <Formula> (902)
C20H22O3

>  <MolWeight> (902)
310.38688

>  <Item Name> (902)
Avobenzone (Parsol 1789)

>  <Catalog Number> (902)
S1904

>  <Synonyms> (902)
Eusolex 9020, Escalol 517, Parsol 1789

>  <Target> (902)
Others

>  <Form> (902)
Free Base

>  <URL> (902)
http://www.selleckchem.com/products/Avobenzone(Parsol-1789).html

>  <CAS Number> (902)
70356-09-1

>  <ALogP> (902)
4.538

>  <HBA_Count> (902)
3

>  <HBD_Count> (902)
0

>  <Num_RotatableBonds> (902)
6

$$$$
AT13387.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (903)
903

>  <Formula> (903)
C24H31N3O3

>  <MolWeight> (903)
409.52124

>  <Item Name> (903)
Onalespib (AT13387)

>  <Catalog Number> (903)
S1163

>  <Synonyms> (903)
N/A

>  <Target> (903)
HSP

>  <Form> (903)
Free Base

>  <URL> (903)
http://www.selleckchem.com/products/at13387.html

>  <CAS Number> (903)
912999-49-6

>  <ALogP> (903)
3.322

>  <HBA_Count> (903)
1

>  <HBD_Count> (903)
2

>  <Num_RotatableBonds> (903)
4

$$$$
AZ628.cdx
csChFnd80/05111810222D

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S2750

>  <Synonyms> (907)
N/A

>  <Target> (907)
TGF-beta/Smad

>  <Form> (907)
Free Base

>  <URL> (907)
http://www.selleckchem.com/products/gw788388.html

>  <CAS Number> (907)
452342-67-5

>  <ALogP> (907)
2.862

>  <HBA_Count> (907)
5

>  <HBD_Count> (907)
2

>  <Num_RotatableBonds> (907)
5

$$$$
Lapatinib freebase.cdx
csChFnd80/05111810222D

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    0.0000    2.9436    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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 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
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 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (908)
908

>  <Formula> (908)
C29H26ClFN4O4S

>  <MolWeight> (908)
581.0575432

>  <Item Name> (908)
Lapatinib

>  <Catalog Number> (908)
S2111

>  <Synonyms> (908)
N/A

>  <Target> (908)
EGFR, HER2

>  <Form> (908)
Free Base

>  <URL> (908)
http://www.selleckchem.com/products/lapatinib.html

>  <CAS Number> (908)
231277-92-2

>  <ALogP> (908)
6.041

>  <HBA_Count> (908)
6

>  <HBD_Count> (908)
2

>  <Num_RotatableBonds> (908)
11

$$$$
NVP-BGT226.cdx
csChFnd80/05111810222D

 47 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (909)
909

>  <Formula> (909)
C32H29F3N6O6

>  <MolWeight> (909)
650.6044696

>  <Item Name> (909)
NVP-BGT226

>  <Catalog Number> (909)
S2749

>  <Synonyms> (909)
N/A

>  <Target> (909)
PI3K, mTOR

>  <Form> (909)
Maleate

>  <URL> (909)
http://www.selleckchem.com/products/nvp-bgt226.html

>  <CAS Number> (909)
1245537-68-1

>  <ALogP> (909)
1.618

>  <HBA_Count> (909)
6

>  <HBD_Count> (909)
1

>  <Num_RotatableBonds> (909)
7

$$$$
PA-824.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (910)
910

>  <Formula> (910)
C14H12F3N3O5

>  <MolWeight> (910)
359.2573896

>  <Item Name> (910)
PA-824

>  <Catalog Number> (910)
S1162

>  <Synonyms> (910)
N/A

>  <Target> (910)
Antifection

>  <Form> (910)
Free Base

>  <URL> (910)
http://www.selleckchem.com/products/pa-824.html

>  <CAS Number> (910)
187235-37-6

>  <ALogP> (910)
4.301

>  <HBA_Count> (910)
4

>  <HBD_Count> (910)
0

>  <Num_RotatableBonds> (910)
6

$$$$
YM201636.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (911)
911

>  <Formula> (911)
C25H21N7O3

>  <MolWeight> (911)
467.47934

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YM201636

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S1219

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N/A

>  <Target> (911)
PI3K

>  <Form> (911)
Free Base

>  <URL> (911)
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>  <CAS Number> (911)
371942-69-7

>  <ALogP> (911)
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7

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2

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4

$$$$
AG1024.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (912)
912

>  <Formula> (912)
C14H13BrN2O

>  <MolWeight> (912)
305.16982

>  <Item Name> (912)
AG-1024

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S1234

>  <Synonyms> (912)
N/A

>  <Target> (912)
IGF-1R

>  <Form> (912)
Free Base

>  <URL> (912)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

>  <CAS Number> (912)
65678-07-1

>  <ALogP> (912)
3.922

>  <HBA_Count> (912)
0

>  <HBD_Count> (912)
1

>  <Num_RotatableBonds> (912)
2

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (913)
913

>  <Formula> (913)
C25H30ClI2NO3

>  <MolWeight> (913)
681.77254

>  <Item Name> (913)
Amiodarone HCl

>  <Catalog Number> (913)
S1979

>  <Synonyms> (913)
N/A

>  <Target> (913)
Potassium Channel

>  <Form> (913)
Hydrochloride

>  <URL> (913)
http://www.selleckchem.com/products/amiodarone-hcl.html

>  <CAS Number> (913)
19774-82-4

>  <ALogP> (913)
7.62

>  <HBA_Count> (913)
3

>  <HBD_Count> (913)
0

>  <Num_RotatableBonds> (913)
11

$$$$
KW-2478.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (914)
914

>  <Formula> (914)
C30H42N2O9

>  <MolWeight> (914)
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>  <Item Name> (914)
KW-2478

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S2685

>  <Synonyms> (914)
N/A

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HSP

>  <Form> (914)
Free Base

>  <URL> (914)
http://www.selleckchem.com/products/kw-2478.html

>  <CAS Number> (914)
819812-04-9

>  <ALogP> (914)
2.673

>  <HBA_Count> (914)
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>  <Num_RotatableBonds> (914)
16

$$$$
3-Methyladenine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (915)
915

>  <Formula> (915)
C6H7N5

>  <MolWeight> (915)
149.15328

>  <Item Name> (915)
3-Methyladenine (3-MA)

>  <Catalog Number> (915)
S2767

>  <Synonyms> (915)
3-MA

>  <Target> (915)
PI3K

>  <Form> (915)
Free Base

>  <URL> (915)
http://www.selleckchem.com/products/3-methyladenine.html

>  <CAS Number> (915)
5142-23-4

>  <ALogP> (915)
-0.236

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3

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1

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0

$$$$
ARQ-197.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (916)
916

>  <Formula> (916)
C23H19N3O2

>  <MolWeight> (916)
369.41586

>  <Item Name> (916)
ARQ 197 (Tivantinib)

>  <Catalog Number> (916)
S2753

>  <Synonyms> (916)
N/A

>  <Target> (916)
c-Met

>  <Form> (916)
Free Base

>  <URL> (916)
http://www.selleckchem.com/products/arq-197.html

>  <CAS Number> (916)
905854-02-6

>  <ALogP> (916)
3.52

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2

>  <HBD_Count> (916)
2

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2

$$$$
BX-795.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (917)
917

>  <Formula> (917)
C23H26IN7O2S

>  <MolWeight> (917)
591.46771

>  <Item Name> (917)
BX-795

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S1274

>  <Synonyms> (917)
N/A

>  <Target> (917)
PDK-1, IKK

>  <Form> (917)
Free Base

>  <URL> (917)
http://www.selleckchem.com/products/bx-795.html

>  <CAS Number> (917)
702675-74-9

>  <ALogP> (917)
3.704

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4

>  <HBD_Count> (917)
4

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9

$$$$
BX-912.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (918)
918

>  <Formula> (918)
C20H23BrN8O

>  <MolWeight> (918)
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>  <Item Name> (918)
BX-912

>  <Catalog Number> (918)
S1275

>  <Synonyms> (918)
N/A

>  <Target> (918)
PDK-1

>  <Form> (918)
Free Base

>  <URL> (918)
http://www.selleckchem.com/products/bx-912.html

>  <CAS Number> (918)
702674-56-4

>  <ALogP> (918)
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4

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4

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$$$$
CEP-18770.cdx
csChFnd80/05111810222D

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c-Met

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924

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TRPV

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Free Base

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501951-42-4

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3.745

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2

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2

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4

$$$$
Canagliflozin.cdx
csChFnd80/05111810222D

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925

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S2760

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>  <Target> (925)
SGLT

>  <Form> (925)
Free Base

>  <URL> (925)
http://www.selleckchem.com/products/canagliflozin.html

>  <CAS Number> (925)
842133-18-0

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3.446

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1

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4

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5

$$$$
CUDC-907.cdx
csChFnd80/05111810222D

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926

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CUDC-907

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S2759

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HDAC, PI3K

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>  <URL> (926)
http://www.selleckchem.com/products/cudc-907.html

>  <CAS Number> (926)
1339928-25-4

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2.303

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8

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7

$$$$
AST-1306.cdx
csChFnd80/05111810222D

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c-Met, FGFR, PDGFR

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Free Base

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917879-39-1

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Nocodazole.cdx
csChFnd80/05111810222D

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932

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C14H11N3O3S

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301.32044

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Nocodazole

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S2775

>  <Synonyms> (932)
N/A

>  <Target> (932)
Microtubule Associated

>  <Form> (932)
Free Base

>  <URL> (932)
http://www.selleckchem.com/products/nocodazole.html

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31430-18-9

>  <ALogP> (932)
3.008

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4

$$$$
CPI-613.cdx
csChFnd80/05111810222D

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933

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C22H28O2S2

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388.58652

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CPI-613

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S2776

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N/A

>  <Target> (933)
Dehydrogenase

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Free Base

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95809-78-2

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5.63

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1

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GW842166x.cdx
csChFnd80/05111810222D

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934

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GW-842166X

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N/A

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Cannabinoid Receptor

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Free Base

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http://www.selleckchem.com/products/gw-842166x.html

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666260-75-9

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$$$$
M344.cdx
csChFnd80/05111810222D

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HDAC

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$$$$
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M  END
>  <Mol_ID> (940)
940

>  <Formula> (940)
C19H17ClN2O3

>  <MolWeight> (940)
356.80288

>  <Item Name> (940)
Laquinimod (ABR-215062)

>  <Catalog Number> (940)
S2787

>  <Synonyms> (940)
N/A

>  <Target> (940)
Immunology & Inflammation related

>  <Form> (940)
Free Base

>  <URL> (940)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

>  <CAS Number> (940)
248281-84-7

>  <ALogP> (940)
2.884

>  <HBA_Count> (940)
2

>  <HBD_Count> (940)
1

>  <Num_RotatableBonds> (940)
3

$$$$
CP-690550.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (941)
941

>  <Formula> (941)
C16H20N6O

>  <MolWeight> (941)
312.3696

>  <Item Name> (941)
Tofacitinib (CP-690550, Tasocitinib)

>  <Catalog Number> (941)
S2789

>  <Synonyms> (941)
Tasocitinib

>  <Target> (941)
JAK

>  <Form> (941)
Free Base

>  <URL> (941)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

>  <CAS Number> (941)
477600-75-2

>  <ALogP> (941)
1.512

>  <HBA_Count> (941)
3

>  <HBD_Count> (941)
1

>  <Num_RotatableBonds> (941)
3

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/05111810222D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (942)
942

>  <Formula> (942)
C20H24N4O4

>  <MolWeight> (942)
384.42896

>  <Item Name> (942)
Istradefylline (KW-6002)

>  <Catalog Number> (942)
S2790

>  <Synonyms> (942)
N/A

>  <Target> (942)
Adenosine Receptor

>  <Form> (942)
Free Base

>  <URL> (942)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

>  <CAS Number> (942)
155270-99-8

>  <ALogP> (942)
2.957

>  <HBA_Count> (942)
5

>  <HBD_Count> (942)
0

>  <Num_RotatableBonds> (942)
6

$$$$
Torcetrapib.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (943)
943

>  <Formula> (943)
C26H25F9N2O4

>  <MolWeight> (943)
600.4733288

>  <Item Name> (943)
Torcetrapib (CP-529414)

>  <Catalog Number> (943)
S2792

>  <Synonyms> (943)
N/A

>  <Target> (943)
CETP

>  <Form> (943)
Free Base

>  <URL> (943)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

>  <CAS Number> (943)
262352-17-0

>  <ALogP> (943)
7.345

>  <HBA_Count> (943)
4

>  <HBD_Count> (943)
0

>  <Num_RotatableBonds> (943)
10

$$$$
WP1066.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (944)
944

>  <Formula> (944)
C17H14BrN3O

>  <MolWeight> (944)
356.21656

>  <Item Name> (944)
WP1066

>  <Catalog Number> (944)
S2796

>  <Synonyms> (944)
N/A

>  <Target> (944)
JAK

>  <Form> (944)
Free Base

>  <URL> (944)
http://www.selleckchem.com/products/wp1066.html

>  <CAS Number> (944)
857064-38-1

>  <ALogP> (944)
3.566

>  <HBA_Count> (944)
2

>  <HBD_Count> (944)
1

>  <Num_RotatableBonds> (944)
4

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (945)
945

>  <Formula> (945)
C14H24N2O3

>  <MolWeight> (945)
268.35196

>  <Item Name> (945)
Ciclopirox ethanolamine

>  <Catalog Number> (945)
S3019

>  <Synonyms> (945)
N/A

>  <Target> (945)
ATPase

>  <Form> (945)
Ethanolamine

>  <URL> (945)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

>  <CAS Number> (945)
41621-49-2

>  <ALogP> (945)
1.302

>  <HBA_Count> (945)
1

>  <HBD_Count> (945)
2

>  <Num_RotatableBonds> (945)
2

$$$$
Rimonabant.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (946)
946

>  <Formula> (946)
C22H21Cl3N4O

>  <MolWeight> (946)
463.78734

>  <Item Name> (946)
Rimonabant (SR141716)

>  <Catalog Number> (946)
S3021

>  <Synonyms> (946)
N/A

>  <Target> (946)
Cannabinoid Receptor

>  <Form> (946)
Free Base

>  <URL> (946)
http://www.selleckchem.com/products/rimonabant-sr141716.html

>  <CAS Number> (946)
168273-06-1

>  <ALogP> (946)
6.613

>  <HBA_Count> (946)
2

>  <HBD_Count> (946)
1

>  <Num_RotatableBonds> (946)
4

$$$$
Cabazitaxel.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (947)
947

>  <Formula> (947)
C45H57NO14

>  <MolWeight> (947)
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>  <Item Name> (947)
Cabazitaxel (Jevtana)

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S3022

>  <Synonyms> (947)
XRP-6258

>  <Target> (947)
Microtubule Associated

>  <Form> (947)
Free Base

>  <URL> (947)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

>  <CAS Number> (947)
183133-96-2

>  <ALogP> (947)
3.403

>  <HBA_Count> (947)
12

>  <HBD_Count> (947)
2

>  <Num_RotatableBonds> (947)
15

$$$$
Bufexamac.cdx
csChFnd80/05111810222D

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C12H17NO3

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Bufexamac

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>  <Synonyms> (948)
N/A

>  <Target> (948)
HDAC

>  <Form> (948)
Free Base

>  <URL> (948)
http://www.selleckchem.com/products/bufexamac.html

>  <CAS Number> (948)
2438-72-4

>  <ALogP> (948)
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Lamotrigine.cdx
csChFnd80/05111810222D

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>  <Synonyms> (949)
N/A

>  <Target> (949)
Sodium Channel

>  <Form> (949)
Free Base

>  <URL> (949)
http://www.selleckchem.com/products/lamotrigine.html

>  <CAS Number> (949)
84057-84-1

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2.426

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>  <HBD_Count> (949)
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>  <Num_RotatableBonds> (949)
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$$$$
PMSF.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (950)
950

>  <Formula> (950)
C7H7FO2S

>  <MolWeight> (950)
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>  <Item Name> (950)
PMSF (Phenylmethylsulfonyl Fluoride)

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>  <Synonyms> (950)
N/A

>  <Target> (950)
Serine Protease,Cysteine Protease

>  <Form> (950)
Free Base

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$$$$
Piceatannol.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (951)
951

>  <Formula> (951)
C14H12O4

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244.24268

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Piceatannol

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S3026

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N/A

>  <Target> (951)
Others

>  <Form> (951)
Free Base

>  <URL> (951)
http://www.selleckchem.com/products/piceatannol.html

>  <CAS Number> (951)
10083-24-6

>  <ALogP> (951)
2.848

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0

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4

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2

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/05111810222D

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952

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C25H22N6O2

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N/A

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PKC

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Free Base

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http://www.selleckchem.com/products/sotrastaurin-aeb071.html

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425637-18-9

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3.483

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2

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3

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VU 0357121.cdx
csChFnd80/05111810222D

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VU 0357121
VU 0357121

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GluR

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Lonafarnib.cdx
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 31 34  1  0  0  0  0
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  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (954)
954

>  <Formula> (954)
C27H31Br2ClN4O2

>  <MolWeight> (954)
638.82164

>  <Item Name> (954)
Lonafarnib (SCH66336)

>  <Catalog Number> (954)
S2797

>  <Synonyms> (954)
N/A

>  <Target> (954)
Transferase

>  <Form> (954)
Free Base

>  <URL> (954)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

>  <CAS Number> (954)
193275-84-2

>  <ALogP> (954)
5.271

>  <HBA_Count> (954)
3

>  <HBD_Count> (954)
1

>  <Num_RotatableBonds> (954)
3

$$$$
Hydroxyecdysone.cdx
csChFnd80/05111810222D

 36 39  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (955)
955

>  <Formula> (955)
C27H44O7

>  <MolWeight> (955)
480.63406

>  <Item Name> (955)
20-Hydroxyecdysone

>  <Catalog Number> (955)
S2417

>  <Synonyms> (955)
N/A

>  <Target> (955)
Others

>  <Form> (955)
Free Base

>  <URL> (955)
http://www.selleckchem.com/products/20-hydroxyecdysone.html

>  <CAS Number> (955)
5289-74-7

>  <ALogP> (955)
1.137

>  <HBA_Count> (955)
1

>  <HBD_Count> (955)
3

>  <Num_RotatableBonds> (955)
5

$$$$
Sirtinol.cdx
csChFnd80/05111810222D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (956)
956

>  <Formula> (956)
C26H22N2O2

>  <MolWeight> (956)
394.46508

>  <Item Name> (956)
Sirtinol

>  <Catalog Number> (956)
S2804

>  <Synonyms> (956)
N/A

>  <Target> (956)
Sirtuin

>  <Form> (956)
Free Base

>  <URL> (956)
http://www.selleckchem.com/products/sirtinol.html

>  <CAS Number> (956)
410536-97-9

>  <ALogP> (956)
5.262

>  <HBA_Count> (956)
2

>  <HBD_Count> (956)
2

>  <Num_RotatableBonds> (956)
5

$$$$
Bindarit.cdx
csChFnd80/05111810222D

 24 26  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
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 18 23  2  0  0  0  0
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  8 17  1  0  0  0  0
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  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
>  <Mol_ID> (957)
957

>  <Formula> (957)
C19H20N2O3

>  <MolWeight> (957)
324.3737

>  <Item Name> (957)
Bindarit

>  <Catalog Number> (957)
S3032

>  <Synonyms> (957)
N/A

>  <Target> (957)
Others

>  <Form> (957)
Free Base

>  <URL> (957)
http://www.selleckchem.com/products/bindarit.html

>  <CAS Number> (957)
130641-38-2

>  <ALogP> (957)
3.559

>  <HBA_Count> (957)
3

>  <HBD_Count> (957)
0

>  <Num_RotatableBonds> (957)
6

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/05111810222D

 29 34  0  0  0  0  0  0  0  0999 V2000
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    7.2704    2.8000    0.0000 C   0  0  3  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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M  END
>  <Mol_ID> (958)
958

>  <Formula> (958)
C26H32N2O

>  <MolWeight> (958)
388.54508

>  <Item Name> (958)
Galeterone (TOK-001)

>  <Catalog Number> (958)
S2803

>  <Synonyms> (958)
VN124-1

>  <Target> (958)
Androgen Receptor, P450

>  <Form> (958)
Free Base

>  <URL> (958)
http://www.selleckchem.com/products/galeterone-tok-001.html

>  <CAS Number> (958)
851983-85-2

>  <ALogP> (958)
4.897

>  <HBA_Count> (958)
1

>  <HBD_Count> (958)
1

>  <Num_RotatableBonds> (958)
1

$$$$
NVP-AEW541.cdx
csChFnd80/05111810222D

 33 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (959)
959

>  <Formula> (959)
C27H29N5O

>  <MolWeight> (959)
439.55206

>  <Item Name> (959)
NVP-AEW541

>  <Catalog Number> (959)
S1034

>  <Synonyms> (959)
AEW541

>  <Target> (959)
IGF-1R

>  <Form> (959)
Free Base

>  <URL> (959)
http://www.selleckchem.com/products/NVP-AEW541.html

>  <CAS Number> (959)
475489-16-8

>  <ALogP> (959)
4.226

>  <HBA_Count> (959)
3

>  <HBD_Count> (959)
1

>  <Num_RotatableBonds> (959)
7

$$$$
Aminoglutethimide .cdx
csChFnd80/05111810222D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.0282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9942    1.2124    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
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
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 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (960)
960

>  <Formula> (960)
C13H16N2O2

>  <MolWeight> (960)
232.27834

>  <Item Name> (960)
Aminoglutethimide (Cytadren)

>  <Catalog Number> (960)
S1672

>  <Synonyms> (960)
N/A

>  <Target> (960)
Aromatase

>  <Form> (960)
Free Base

>  <URL> (960)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

>  <CAS Number> (960)
125-84-8

>  <ALogP> (960)
1.285

>  <HBA_Count> (960)
2

>  <HBD_Count> (960)
2

>  <Num_RotatableBonds> (960)
2

$$$$
AZD4547.cdx
csChFnd80/05111810222D

 34 37  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
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M  END
>  <Mol_ID> (961)
961

>  <Formula> (961)
C26H33N5O3

>  <MolWeight> (961)
463.57192

>  <Item Name> (961)
AZD4547

>  <Catalog Number> (961)
S2801

>  <Synonyms> (961)
N/A

>  <Target> (961)
FGFR

>  <Form> (961)
Free Base

>  <URL> (961)
http://www.selleckchem.com/products/azd4547.html

>  <CAS Number> (961)
1035270-39-3

>  <ALogP> (961)
4.204

>  <HBA_Count> (961)
4

>  <HBD_Count> (961)
3

>  <Num_RotatableBonds> (961)
8

$$$$
GDC-0068.cdx
csChFnd80/05111810222D

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Ipatasertib (GDC-0068)

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N/A

>  <Target> (962)
Akt

>  <Form> (962)
Free Base

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http://www.selleckchem.com/products/gdc-0068.html

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1001264-89-6

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3.102

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Azomycin.cdx
csChFnd80/05111810222D

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>  <Formula> (963)
C3H3N3O2

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Azomycin (2-Nitroimidazole)

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S2267

>  <Synonyms> (963)
2-Nitroimidazole

>  <Target> (963)
Others

>  <Form> (963)
Free Base

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>  <CAS Number> (963)
527-73-1

>  <ALogP> (963)
0.153

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1

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1

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1

$$$$
GSK2118436.cdx
csChFnd80/05111810222D

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964

>  <Formula> (964)
C23H20F3N5O2S2

>  <MolWeight> (964)
519.5624096

>  <Item Name> (964)
Dabrafenib (GSK2118436)

>  <Catalog Number> (964)
S2807

>  <Synonyms> (964)
N/A

>  <Target> (964)
Raf

>  <Form> (964)
Free Base

>  <URL> (964)
http://www.selleckchem.com/products/dabrafenib-gsk2118436a.html

>  <CAS Number> (964)
1195765-45-7

>  <ALogP> (964)
5.377

>  <HBA_Count> (964)
5

>  <HBD_Count> (964)
2

>  <Num_RotatableBonds> (964)
6

$$$$
AG-879.cdx
csChFnd80/05111810222D

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965

>  <Formula> (965)
C18H24N2OS

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>  <Item Name> (965)
Tyrphostin AG 879 (AG 879)

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S2816

>  <Synonyms> (965)
N/A

>  <Target> (965)
HER2

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Free Base

>  <URL> (965)
http://www.selleckchem.com/products/tyrphostin-ag-879-ag-879.html

>  <CAS Number> (965)
148741-30-4

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0

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4

$$$$
Torin 2.cdx
csChFnd80/05111810222D

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mTOR

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967

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N/A

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PI3K

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1217486-61-7

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4

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2

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5

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vildagliptin.cdx
csChFnd80/05111810222D

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968

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Vildagliptin (LAF-237)

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S3033

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Galvus

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DPP-4

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Free Base

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http://www.selleckchem.com/products/vildagliptin-laf-237.html

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274901-16-5

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1

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3

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>  <Mol_ID> (969)
969

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C24H26N6O2S

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JAK

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1257704-57-6

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CI994.cdx
csChFnd80/05111810222D

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970

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HDAC

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    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> (971)
971

>  <Formula> (971)
C23H35NaO7

>  <MolWeight> (971)
446.50957

>  <Item Name> (971)
Pravastatin sodium

>  <Catalog Number> (971)
S3036

>  <Synonyms> (971)
Selektine

>  <Target> (971)
HMG-CoA Reductase

>  <Form> (971)
Free Base

>  <URL> (971)
http://www.selleckchem.com/products/pravastatin-pravachol.html

>  <CAS Number> (971)
81131-70-6

>  <ALogP> (971)
0.682

>  <HBA_Count> (971)
2

>  <HBD_Count> (971)
3

>  <Num_RotatableBonds> (971)
11

$$$$
Daunomycin HCL.cdx
csChFnd80/05111810222D

 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> (972)
972

>  <Formula> (972)
C27H30ClNO10

>  <MolWeight> (972)
563.9808

>  <Item Name> (972)
Daunorubicin HCl (Daunomycin HCl)

>  <Catalog Number> (972)
S3035

>  <Synonyms> (972)
N/A

>  <Target> (972)
Telomerase

>  <Form> (972)
Hydrochloride

>  <URL> (972)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

>  <CAS Number> (972)
23541-50-6

>  <ALogP> (972)
1.01

>  <HBA_Count> (972)
6

>  <HBD_Count> (972)
4

>  <Num_RotatableBonds> (972)
4

$$$$
NVP-TAE226.cdx
csChFnd80/05111810222D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    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
    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
    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
    7.2662    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    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
    1.2124    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 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 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 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
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (973)
973

>  <Formula> (973)
C23H25ClN6O3

>  <MolWeight> (973)
468.936

>  <Item Name> (973)
NVP-TAE226

>  <Catalog Number> (973)
S2820

>  <Synonyms> (973)
N/A

>  <Target> (973)
FAK

>  <Form> (973)
Free Base

>  <URL> (973)
http://www.selleckchem.com/products/nvp-tae226.html

>  <CAS Number> (973)
761437-28-9

>  <ALogP> (973)
3.917

>  <HBA_Count> (973)
5

>  <HBD_Count> (973)
3

>  <Num_RotatableBonds> (973)
7

$$$$
ML133 HCL.cdx
csChFnd80/05111810222D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  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
M  END
>  <Mol_ID> (974)
974

>  <Formula> (974)
C19H20ClNO

>  <MolWeight> (974)
313.8212

>  <Item Name> (974)
ML133 HCL

>  <Catalog Number> (974)
S2825

>  <Synonyms> (974)
N/A

>  <Target> (974)
Potassium Channel

>  <Form> (974)
Hydrochloride

>  <URL> (974)
http://www.selleckchem.com/products/Ml-133-hcl.html

>  <CAS Number> (974)
1222781-70-5

>  <ALogP> (974)
4.225

>  <HBA_Count> (974)
1

>  <HBD_Count> (974)
1

>  <Num_RotatableBonds> (974)
5

$$$$
CP 673451.cdx
csChFnd80/05111810222D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6903    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
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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975

>  <Formula> (975)
C24H27N5O2

>  <MolWeight> (975)
417.50348

>  <Item Name> (975)
CP 673451

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S1536

>  <Synonyms> (975)
CP673451

>  <Target> (975)
Others

>  <Form> (975)
Free Base

>  <URL> (975)
http://www.selleckchem.com/products/CP-673451.html

>  <CAS Number> (975)
343787-29-1

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1

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6

$$$$
LY2811376.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (976)
976

>  <Formula> (976)
C15H14F2N4S

>  <MolWeight> (976)
320.3602664

>  <Item Name> (976)
LY2811376

>  <Catalog Number> (976)
S1528

>  <Synonyms> (976)
LY 2811376

>  <Target> (976)
5-alpha Reductase

>  <Form> (976)
Free Base

>  <URL> (976)
http://www.selleckchem.com/products/LY2811376.html

>  <CAS Number> (976)
1194044-20-6

>  <ALogP> (976)
2.478

>  <HBA_Count> (976)
3

>  <HBD_Count> (976)
1

>  <Num_RotatableBonds> (976)
2

$$$$
Sodium valproate.cdx
csChFnd80/05111810222D

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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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M  END
>  <Mol_ID> (977)
977

>  <Formula> (977)
C8H15NaO2

>  <MolWeight> (977)
166.19327

>  <Item Name> (977)
Valproic acid sodium salt (Sodium valproate)

>  <Catalog Number> (977)
S1168

>  <Synonyms> (977)
N/A

>  <Target> (977)
GABA Receptor, HDAC

>  <Form> (977)
Sodium salt 

>  <URL> (977)
http://www.selleckchem.com/products/Sodium-valproate.html

>  <CAS Number> (977)
1069-66-5

>  <ALogP> (977)
1.275

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0

>  <HBD_Count> (977)
0

>  <Num_RotatableBonds> (977)
5

$$$$
Thalidomide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (978)
978

>  <Formula> (978)
C13H10N2O4

>  <MolWeight> (978)
258.2295

>  <Item Name> (978)
Thalidomide

>  <Catalog Number> (978)
S1193

>  <Synonyms> (978)
Thalomid

>  <Target> (978)
E3 Ligase ,TNF-alpha

>  <Form> (978)
Free Base

>  <URL> (978)
http://www.selleckchem.com/products/Thalidomide.html

>  <CAS Number> (978)
50-35-1

>  <ALogP> (978)
0.097

>  <HBA_Count> (978)
4

>  <HBD_Count> (978)
1

>  <Num_RotatableBonds> (978)
1

$$$$
Finasteride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (979)
979

>  <Formula> (979)
C23H36N2O2

>  <MolWeight> (979)
372.54414

>  <Item Name> (979)
Finasteride

>  <Catalog Number> (979)
S1197

>  <Synonyms> (979)
N/A

>  <Target> (979)
5-alpha Reductase

>  <Form> (979)
Free Base

>  <URL> (979)
http://www.selleckchem.com/products/Finasteride.html

>  <CAS Number> (979)
98319-26-7

>  <ALogP> (979)
3.174

>  <HBA_Count> (979)
2

>  <HBD_Count> (979)
2

>  <Num_RotatableBonds> (979)
2

$$$$
Bisoprolol Fumarate.cdx
csChFnd80/05111810222D

 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
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   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
   15.7701    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0024    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
    2.4249    0.0024    0.0000 O   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
   18.5262    1.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5262    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   20.9511    5.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9511    6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1635    4.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3138    3.4644    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
  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
  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
 21 22  1  0  0  0  0
 21 23  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
 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> (980)
980

>  <Formula> (980)
C22H35NO8

>  <MolWeight> (980)
441.5152

>  <Item Name> (980)
Bisoprolol fumarate

>  <Catalog Number> (980)
S1206

>  <Synonyms> (980)
Zebeta

>  <Target> (980)
Adrenergic Receptor

>  <Form> (980)
fumarate

>  <URL> (980)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

>  <CAS Number> (980)
104344-23-2

>  <ALogP> (980)
-0.635

>  <HBA_Count> (980)
5

>  <HBD_Count> (980)
2

>  <Num_RotatableBonds> (980)
14

$$$$
Dacarbazine.cdx
csChFnd80/05111810222D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (981)
981

>  <Formula> (981)
C6H10N6O

>  <MolWeight> (981)
182.1832

>  <Item Name> (981)
Dacarbazine (DTIC-Dome)

>  <Catalog Number> (981)
S1221

>  <Synonyms> (981)
DTIC

>  <Target> (981)
DNA/RNA Synthesis

>  <Form> (981)
Free Base

>  <URL> (981)
http://www.selleckchem.com/products/Dacarbazine.html

>  <CAS Number> (981)
4342-03-4

>  <ALogP> (981)
-0.344

>  <HBA_Count> (981)
4

>  <HBD_Count> (981)
2

>  <Num_RotatableBonds> (981)
3

$$$$
Entecavir hydrate.cdx
csChFnd80/05111810222D

 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
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    2.4207    8.8467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4994    5.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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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
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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> (982)
982

>  <Formula> (982)
C12H17N5O4

>  <MolWeight> (982)
295.29448

>  <Item Name> (982)
Entecavir hydrate

>  <Catalog Number> (982)
S1252

>  <Synonyms> (982)
Baraclude

>  <Target> (982)
Reverse Transcriptase

>  <Form> (982)
Hydrate

>  <URL> (982)
http://www.selleckchem.com/products/Entecavir.html

>  <CAS Number> (982)
209216-23-9

>  <ALogP> (982)
-1.611

>  <HBA_Count> (982)
3

>  <HBD_Count> (982)
4

>  <Num_RotatableBonds> (982)
2

$$$$
Rufinamide.cdx
csChFnd80/05111810222D

 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
    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
    9.2646    0.6462    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
  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 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> (983)
983

>  <Formula> (983)
C10H8F2N4O

>  <MolWeight> (983)
238.1935264

>  <Item Name> (983)
Rufinamide (Banzel)

>  <Catalog Number> (983)
S1256

>  <Synonyms> (983)
Banzel

>  <Target> (983)
Sodium Channel

>  <Form> (983)
Free Base

>  <URL> (983)
http://www.selleckchem.com/products/Rufinamide.html

>  <CAS Number> (983)
106308-44-5

>  <ALogP> (983)
1.437

>  <HBA_Count> (983)
3

>  <HBD_Count> (983)
1

>  <Num_RotatableBonds> (983)
3

$$$$
Acarbose.cdx
csChFnd80/05111810222D

 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
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    6.0538    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6827    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8951    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8413    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (984)
984

>  <Formula> (984)
C25H43NO18

>  <MolWeight> (984)
645.60482

>  <Item Name> (984)
Acarbose

>  <Catalog Number> (984)
S1271

>  <Synonyms> (984)
Prandase, Precose, Glucobay, Bay-g 5421

>  <Target> (984)
Others

>  <Form> (984)
Free Base

>  <URL> (984)
http://www.selleckchem.com/products/Acarbose.html

>  <CAS Number> (984)
56180-94-0

>  <ALogP> (984)
-6.839

>  <HBA_Count> (984)
5

>  <HBD_Count> (984)
13

>  <Num_RotatableBonds> (984)
9

$$$$

csChFnd80/05111810222D

 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> (985)
985

>  <Formula> (985)
C19H24BrNO5S2

>  <MolWeight> (985)
490.43156

>  <Item Name> (985)
Tiotropium Bromide hydrate

>  <Catalog Number> (985)
S2547

>  <Synonyms> (985)
N/A

>  <Target> (985)
AChR

>  <Form> (985)
quaternary-N bromide salt&hydrate

>  <URL> (985)
http://www.selleckchem.com/products/Tiotropium-Bromide-hydrate.html

>  <CAS Number> (985)
139404-48-1

>  <ALogP> (985)
-1.727

>  <HBA_Count> (985)
3

>  <HBD_Count> (985)
0

>  <Num_RotatableBonds> (985)
5

$$$$
Tioxolone.cdx
csChFnd80/05111810222D

 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> (986)
986

>  <Formula> (986)
C7H4O3S

>  <MolWeight> (986)
168.16986

>  <Item Name> (986)
Tioxolone

>  <Catalog Number> (986)
S2603

>  <Synonyms> (986)
N/A

>  <Target> (986)
Carbonic Anhydrase

>  <Form> (986)
Free Base

>  <URL> (986)
http://www.selleckchem.com/products/tioxolone.html

>  <CAS Number> (986)
4991-65-5

>  <ALogP> (986)
2.303

>  <HBA_Count> (986)
2

>  <HBD_Count> (986)
1

>  <Num_RotatableBonds> (986)
0

$$$$
ADX47273.cdx
csChFnd80/05111810222D

 27 30  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 F   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
    8.4870    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  1  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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    7.7544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    8.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1898    8.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    9.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433   11.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0510   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281   10.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2662   12.2849    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
  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  1  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 16  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
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (987)
987

>  <Formula> (987)
C20H17F2N3O2

>  <MolWeight> (987)
369.3646864

>  <Item Name> (987)
ADX-47273

>  <Catalog Number> (987)
S2690

>  <Synonyms> (987)
N/A

>  <Target> (987)
GluR

>  <Form> (987)
Free Base

>  <URL> (987)
http://www.selleckchem.com/products/adx-47273.html

>  <CAS Number> (987)
851881-60-2

>  <ALogP> (987)
3.577

>  <HBA_Count> (987)
4

>  <HBD_Count> (987)
0

>  <Num_RotatableBonds> (987)
3

$$$$
Sodium salicylate.cdx
csChFnd80/05111810222D

 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> (988)
988

>  <Formula> (988)
C7H6NaO3

>  <MolWeight> (988)
161.11051

>  <Item Name> (988)
Sodium salicylate

>  <Catalog Number> (988)
S3137

>  <Synonyms> (988)
N/A

>  <Target> (988)
NF-¦ÊB

>  <Form> (988)
sodium salt

>  <URL> (988)
http://www.selleckchem.com/products/sodium-salicylate.html

>  <CAS Number> (988)
54-21-7

>  <ALogP> (988)
1.217

>  <HBA_Count> (988)
1

>  <HBD_Count> (988)
1

>  <Num_RotatableBonds> (988)
1

$$$$
Sulfamerazine.cdx
csChFnd80/05111810222D

 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> (989)
989

>  <Formula> (989)
C11H12N4O2S

>  <MolWeight> (989)
264.30358

>  <Item Name> (989)
Sulfamerazine

>  <Catalog Number> (989)
S3132

>  <Synonyms> (989)
N/A

>  <Target> (989)
Antifection

>  <Form> (989)
Free Base

>  <URL> (989)
http://www.selleckchem.com/products/sulfamerazine.html

>  <CAS Number> (989)
127-79-7

>  <ALogP> (989)
0.595

>  <HBA_Count> (989)
4

>  <HBD_Count> (989)
2

>  <Num_RotatableBonds> (989)
3

$$$$
Sulfamethazine.cdx
csChFnd80/05111810222D

 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
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  8 12  2  0  0  0  0
 10 13  2  0  0  0  0
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 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> (990)
990

>  <Formula> (990)
C12H14N4O2S

>  <MolWeight> (990)
278.33016

>  <Item Name> (990)
Sulfamethazine

>  <Catalog Number> (990)
S3133

>  <Synonyms> (990)
N/A

>  <Target> (990)
Antifection

>  <Form> (990)
Free Base

>  <URL> (990)
http://www.selleckchem.com/products/sulfamethazine.html

>  <CAS Number> (990)
57-68-1

>  <ALogP> (990)
0.878

>  <HBA_Count> (990)
4

>  <HBD_Count> (990)
2

>  <Num_RotatableBonds> (990)
3

$$$$
TPCA-1.cdx
csChFnd80/05111810222D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  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
  9 14  2  0  0  0  0
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  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (991)
991

>  <Formula> (991)
C12H10FN3O2S

>  <MolWeight> (991)
279.2901032

>  <Item Name> (991)
TPCA-1

>  <Catalog Number> (991)
S2824

>  <Synonyms> (991)
N/A

>  <Target> (991)
IKK

>  <Form> (991)
Free Base

>  <URL> (991)
http://www.selleckchem.com/products/tpca-1.html

>  <CAS Number> (991)
507475-17-4

>  <ALogP> (991)
1.544

>  <HBA_Count> (991)
2

>  <HBD_Count> (991)
3

>  <Num_RotatableBonds> (991)
3

$$$$
Trimethoprim.cdx
csChFnd80/05111810222D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (992)
992

>  <Formula> (992)
C14H18N4O3

>  <MolWeight> (992)
290.31772

>  <Item Name> (992)
Trimethoprim

>  <Catalog Number> (992)
S3129

>  <Synonyms> (992)
N/A

>  <Target> (992)
Antifection

>  <Form> (992)
Free Base

>  <URL> (992)
http://www.selleckchem.com/products/trimethoprim.html

>  <CAS Number> (992)
738-70-5

>  <ALogP> (992)
1.543

>  <HBA_Count> (992)
5

>  <HBD_Count> (992)
2

>  <Num_RotatableBonds> (992)
5

$$$$
Entacapone.cdx
csChFnd80/05111810222D

 22 22  0  0  0  0  0  0  0  0999 V2000
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
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    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    2.4249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
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 10 11  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> (993)
993

>  <Formula> (993)
C14H15N3O5

>  <MolWeight> (993)
305.286

>  <Item Name> (993)
Entacapone

>  <Catalog Number> (993)
S3147

>  <Synonyms> (993)
N/A

>  <Target> (993)
Histone Methyltransferase

>  <Form> (993)
Free Base

>  <URL> (993)
http://www.selleckchem.com/products/entacapone.html

>  <CAS Number> (993)
130929-57-6

>  <ALogP> (993)
1.658

>  <HBA_Count> (993)
1

>  <HBD_Count> (993)
2

>  <Num_RotatableBonds> (993)
5

$$$$
Estradiol Valerate.cdx
csChFnd80/05111810222D

 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  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
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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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    9.4248    3.5000    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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 10 28  1  6  0  0  0
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M  END
>  <Mol_ID> (994)
994

>  <Formula> (994)
C23H32O3

>  <MolWeight> (994)
356.49838

>  <Item Name> (994)
Estradiol valerate

>  <Catalog Number> (994)
S3149

>  <Synonyms> (994)
N/A

>  <Target> (994)
Estrogen/progestogen Receptor

>  <Form> (994)
Free Base

>  <URL> (994)
http://www.selleckchem.com/products/estradiol-valerate.html

>  <CAS Number> (994)
979-32-8

>  <ALogP> (994)
5.796

>  <HBA_Count> (994)
2

>  <HBD_Count> (994)
1

>  <Num_RotatableBonds> (994)
5

$$$$
Articaine hydrochloride.cdx
csChFnd80/05111810222D

 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
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  9 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3 18  1  0  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (995)
995

>  <Formula> (995)
C13H21ClN2O3S

>  <MolWeight> (995)
320.83544

>  <Item Name> (995)
Articaine HCl

>  <Catalog Number> (995)
S3150

>  <Synonyms> (995)
N/A

>  <Target> (995)
Others

>  <Form> (995)
Hydrochloride

>  <URL> (995)
http://www.selleckchem.com/products/articaine-hydrochloride.html

>  <CAS Number> (995)
23964-57-0

>  <ALogP> (995)
2.454

>  <HBA_Count> (995)
3

>  <HBD_Count> (995)
2

>  <Num_RotatableBonds> (995)
7

$$$$
Gliquidone.cdx
csChFnd80/05111810222D

 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
    0.1876   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4000   14.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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 13 22  1  0  0  0  0
 17 22  2  0  0  0  0
 15 23  2  0  0  0  0
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 16 25  1  0  0  0  0
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 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
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 33 34  1  0  0  0  0
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 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> (996)
996

>  <Formula> (996)
C27H33N3O6S

>  <MolWeight> (996)
527.63242

>  <Item Name> (996)
Gliquidone

>  <Catalog Number> (996)
S3151

>  <Synonyms> (996)
Glurenorm

>  <Target> (996)
Potassium Channel

>  <Form> (996)
Free Base

>  <URL> (996)
http://www.selleckchem.com/products/gliquidone.html

>  <CAS Number> (996)
33342-05-1

>  <ALogP> (996)
4.214

>  <HBA_Count> (996)
6

>  <HBD_Count> (996)
2

>  <Num_RotatableBonds> (996)
7

$$$$
Butenafine Hydrochloride.cdx
csChFnd80/05111810222D

 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
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   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
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    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3738    0.2572    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
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  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  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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 21 24  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (997)
997

>  <Formula> (997)
C23H28ClN

>  <MolWeight> (997)
353.92812

>  <Item Name> (997)
Butenafine HCl

>  <Catalog Number> (997)
S3154

>  <Synonyms> (997)
N/A

>  <Target> (997)
Antifection

>  <Form> (997)
HCl

>  <URL> (997)
http://www.selleckchem.com/products/butenafine-hydrochloride.html

>  <CAS Number> (997)
101827-46-7

>  <ALogP> (997)
6.177

>  <HBA_Count> (997)
0

>  <HBD_Count> (997)
0

>  <Num_RotatableBonds> (997)
5

$$$$
Mepivacaine hydrochloride.cdx
csChFnd80/05111810222D

 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
    6.0622    4.1510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    5.5510    0.0000 C   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    4.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6845    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
  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
  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> (998)
998

>  <Formula> (998)
C15H23ClN2O

>  <MolWeight> (998)
282.80892

>  <Item Name> (998)
Mepivacaine HCl

>  <Catalog Number> (998)
S3155

>  <Synonyms> (998)
N/A

>  <Target> (998)
Sodium Channel

>  <Form> (998)
HCl

>  <URL> (998)
http://www.selleckchem.com/products/mepivacaine-hydrochloride.html

>  <CAS Number> (998)
1722-62-9

>  <ALogP> (998)
3.363

>  <HBA_Count> (998)
1

>  <HBD_Count> (998)
1

>  <Num_RotatableBonds> (998)
2

$$$$
Tylosin tartrate.cdx
csChFnd80/05111810222D

 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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   10.8951    9.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.9182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   11.3182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200   12.0182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3200   13.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075   14.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (999)
999

>  <Formula> (999)
C50H83NO23

>  <MolWeight> (999)
1066.18692

>  <Item Name> (999)
Tylosin tartrate

>  <Catalog Number> (999)
S3162

>  <Synonyms> (999)
N/A

>  <Target> (999)
Antifection

>  <Form> (999)
Tartrate

>  <URL> (999)
http://www.selleckchem.com/products/tylosin-tartrate.html

>  <CAS Number> (999)
74610-55-2

>  <ALogP> (999)
-2.989

>  <HBA_Count> (999)
14

>  <HBD_Count> (999)
6

>  <Num_RotatableBonds> (999)
16

$$$$
Benztropine mesylate.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (1,000)
1000

>  <Formula> (1,000)
C22H29NO4S

>  <MolWeight> (1,000)
403.53496

>  <Item Name> (1,000)
Benztropine mesylate

>  <Catalog Number> (1,000)
S3163

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
Histamine Receptor

>  <Form> (1,000)
Mesylate

>  <URL> (1,000)
http://www.selleckchem.com/products/benztropine-mesylate.html

>  <CAS Number> (1,000)
132-17-2

>  <ALogP> (1,000)
3.461

>  <HBA_Count> (1,000)
1

>  <HBD_Count> (1,000)
0

>  <Num_RotatableBonds> (1,000)
4

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/05111810222D

 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
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   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
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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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  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
1001

>  <Formula> (1,001)
C8H14Cl2N2

>  <MolWeight> (1,001)
209.11616

>  <Item Name> (1,001)
Betahistine 2HCl

>  <Catalog Number> (1,001)
S3176

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
Histamine Receptor

>  <Form> (1,001)
2HCl

>  <URL> (1,001)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

>  <CAS Number> (1,001)
5579-84-0

>  <ALogP> (1,001)
1.444

>  <HBA_Count> (1,001)
1

>  <HBD_Count> (1,001)
1

>  <Num_RotatableBonds> (1,001)
3

$$$$
Brinzolamide.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (1,002)
1002

>  <Formula> (1,002)
C12H21N3O5S3

>  <MolWeight> (1,002)
383.50724

>  <Item Name> (1,002)
Brinzolamide

>  <Catalog Number> (1,002)
S3178

>  <Synonyms> (1,002)
Azopt

>  <Target> (1,002)
Carbonic Anhydrase

>  <Form> (1,002)
Free Base

>  <URL> (1,002)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (1,002)
138890-62-7

>  <ALogP> (1,002)
-0.772

>  <HBA_Count> (1,002)
5

>  <HBD_Count> (1,002)
2

>  <Num_RotatableBonds> (1,002)
7

$$$$
Carbenicillin disodium.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,003)
1003

>  <Formula> (1,003)
C17H16N2Na2O6S

>  <MolWeight> (1,003)
422.36328

>  <Item Name> (1,003)
Carbenicillin disodium

>  <Catalog Number> (1,003)
S3179

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
Antifection

>  <Form> (1,003)
Disodium

>  <URL> (1,003)
http://www.selleckchem.com/products/carbenicillin-disodium.html

>  <CAS Number> (1,003)
4800-94-6

>  <ALogP> (1,003)
-2.218

>  <HBA_Count> (1,003)
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>  <HBD_Count> (1,003)
1

>  <Num_RotatableBonds> (1,003)
5

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,004)
1004

>  <Formula> (1,004)
C22H27BrN2O2S

>  <MolWeight> (1,004)
463.43098

>  <Item Name> (1,004)
Eletriptan HBr

>  <Catalog Number> (1,004)
S3180

>  <Synonyms> (1,004)
N/A

>  <Target> (1,004)
5-HT Receptor

>  <Form> (1,004)
HBr

>  <URL> (1,004)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

>  <CAS Number> (1,004)
177834-92-3

>  <ALogP> (1,004)
4.929

>  <HBA_Count> (1,004)
2

>  <HBD_Count> (1,004)
1

>  <Num_RotatableBonds> (1,004)
6

$$$$
Flumequine.cdx
csChFnd80/05111810222D

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    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
1005

>  <Formula> (1,005)
C14H12FNO3

>  <MolWeight> (1,005)
261.2483832

>  <Item Name> (1,005)
Flumequine

>  <Catalog Number> (1,005)
S3181

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
Topoisomerase

>  <Form> (1,005)
Free Base

>  <URL> (1,005)
http://www.selleckchem.com/products/flumequine.html

>  <CAS Number> (1,005)
42835-25-6

>  <ALogP> (1,005)
2.27

>  <HBA_Count> (1,005)
2

>  <HBD_Count> (1,005)
0

>  <Num_RotatableBonds> (1,005)
1

$$$$
Azlocillin sodium salt.cdx
csChFnd80/05111810222D

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    5.8899    6.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,006)
1006

>  <Formula> (1,006)
C20H23N5NaO6S

>  <MolWeight> (1,006)
484.48129

>  <Item Name> (1,006)
Azlocillin sodium salt

>  <Catalog Number> (1,006)
S3195

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
Antifection

>  <Form> (1,006)
Sodium Salt

>  <URL> (1,006)
http://www.selleckchem.com/products/azlocillin-sodium-salt.html

>  <CAS Number> (1,006)
37091-65-9

>  <ALogP> (1,006)
0.004

>  <HBA_Count> (1,006)
5

>  <HBD_Count> (1,006)
3

>  <Num_RotatableBonds> (1,006)
5

$$$$
Trifluoperazine dihydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,007)
1007

>  <Formula> (1,007)
C21H26Cl2F3N3S

>  <MolWeight> (1,007)
480.4174496

>  <Item Name> (1,007)
Trifluoperazine 2HCl

>  <Catalog Number> (1,007)
S3201

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Dopamine Receptor

>  <Form> (1,007)
2HCl

>  <URL> (1,007)
http://www.selleckchem.com/products/trifluoperazine-dihydrochloride.html

>  <CAS Number> (1,007)
440-17-5

>  <ALogP> (1,007)
5.739

>  <HBA_Count> (1,007)
0

>  <HBD_Count> (1,007)
0

>  <Num_RotatableBonds> (1,007)
5

$$$$
Meptazinol hydrochloride.cdx
csChFnd80/05111810222D

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1008

>  <Formula> (1,008)
C15H24ClNO

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Meptazinol HCl

>  <Catalog Number> (1,008)
S3204

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
Opioid Receptor

>  <Form> (1,008)
HCl

>  <URL> (1,008)
http://www.selleckchem.com/products/meptazinol-hydrochloride.html

>  <CAS Number> (1,008)
59263-76-2

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2

$$$$
Adrenalone hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,009)
1009

>  <Formula> (1,009)
C9H12ClNO3

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Adrenalone HCl

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S3185

>  <Synonyms> (1,009)
N/A

>  <Target> (1,009)
Adrenergic Receptor

>  <Form> (1,009)
HCl

>  <URL> (1,009)
http://www.selleckchem.com/products/adrenalone-hcl.html

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62-13-5

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3

$$$$
Azacyclonol.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,010)
1010

>  <Formula> (1,010)
C18H21NO

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Azacyclonol

>  <Catalog Number> (1,010)
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>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
5-HT Receptor

>  <Form> (1,010)
Free Base

>  <URL> (1,010)
http://www.selleckchem.com/products/azacyclonol.html

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115-46-8

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3

$$$$
Reboxetine mesylate.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,011)
1011

>  <Formula> (1,011)
C20H27NO6S

>  <MolWeight> (1,011)
409.49648

>  <Item Name> (1,011)
Reboxetine mesylate

>  <Catalog Number> (1,011)
S3199

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
Others

>  <Form> (1,011)
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>  <URL> (1,011)
http://www.selleckchem.com/products/reboxetine-mesylate.html

>  <CAS Number> (1,011)
98769-84-7

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$$$$
Triflusal.cdx
csChFnd80/05111810222D

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1012

>  <Formula> (1,012)
C10H7F3O4

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>  <Item Name> (1,012)
Triflusal

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S3200

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N/A

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COX

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Free Base

>  <URL> (1,012)
http://www.selleckchem.com/products/triflusal.html

>  <CAS Number> (1,012)
322-79-2

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4

$$$$
AZD 6482.cdx
csChFnd80/05111810222D

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  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
1013

>  <Formula> (1,013)
C22H24N4O4

>  <MolWeight> (1,013)
408.45036

>  <Item Name> (1,013)
AZD6482

>  <Catalog Number> (1,013)
S1462

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
PI3K

>  <Form> (1,013)
Free Base

>  <URL> (1,013)
http://www.selleckchem.com/products/azd6482.html

>  <CAS Number> (1,013)
1173900-33-8

>  <ALogP> (1,013)
2.003

>  <HBA_Count> (1,013)
4

>  <HBD_Count> (1,013)
1

>  <Num_RotatableBonds> (1,013)
5

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,014)
1014

>  <Formula> (1,014)
C22H19ClN6O2S

>  <MolWeight> (1,014)
466.94326

>  <Item Name> (1,014)
Varlitinib

>  <Catalog Number> (1,014)
S2755

>  <Synonyms> (1,014)
N/A

>  <Target> (1,014)
EGFR

>  <Form> (1,014)
Free Base

>  <URL> (1,014)
http://www.selleckchem.com/products/arry334543.html

>  <CAS Number> (1,014)
845272-21-1

>  <ALogP> (1,014)
4.577

>  <HBA_Count> (1,014)
6

>  <HBD_Count> (1,014)
2

>  <Num_RotatableBonds> (1,014)
7

$$$$
Xylazine HCl.cdx
csChFnd80/05111810222D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,015)
1015

>  <Formula> (1,015)
C12H17ClN2S

>  <MolWeight> (1,015)
256.79478

>  <Item Name> (1,015)
Xylazine HCl

>  <Catalog Number> (1,015)
S2516

>  <Synonyms> (1,015)
N/A

>  <Target> (1,015)
Adrenergic Receptor

>  <Form> (1,015)
Hydrochloride

>  <URL> (1,015)
http://www.selleckchem.com/products/Xylazine(Rompun).html

>  <CAS Number> (1,015)
23076-35-9

>  <ALogP> (1,015)
3.647

>  <HBA_Count> (1,015)
1

>  <HBD_Count> (1,015)
1

>  <Num_RotatableBonds> (1,015)
2

$$$$
Catharanthine.cdx
csChFnd80/05111810222D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,016)
1016

>  <Formula> (1,016)
C21H24N2O2

>  <MolWeight> (1,016)
336.42746

>  <Item Name> (1,016)
Catharanthine

>  <Catalog Number> (1,016)
S3202

>  <Synonyms> (1,016)
N/A

>  <Target> (1,016)
AChR

>  <Form> (1,016)
Free Base

>  <URL> (1,016)
http://www.selleckchem.com/products/catharanthine.html

>  <CAS Number> (1,016)
2468-21-5

>  <ALogP> (1,016)
3.877

>  <HBA_Count> (1,016)
2

>  <HBD_Count> (1,016)
1

>  <Num_RotatableBonds> (1,016)
3

$$$$
Fexofenadine HCl.cdx
csChFnd80/05111810222D

 38 40  0  0  0  0  0  0  0  0999 V2000
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Histamine Receptor

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csChFnd80/05111810222D

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Moclobemide.cdx
csChFnd80/05111810222D

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Moclobemide (Ro 111163)

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MAO

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ARN-509.cdx
csChFnd80/05111810222D

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Adrenergic Receptor

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Ascorbic acid.cdx
csChFnd80/05111810222D

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Sulfathiazole.cdx
csChFnd80/05111810222D

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carfilzomib(PR-171).cdx
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Carfilzomib (PR-171)

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S2853

>  <Synonyms> (1,023)
N/A

>  <Target> (1,023)
Proteasome

>  <Form> (1,023)
Free Base

>  <URL> (1,023)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

>  <CAS Number> (1,023)
868540-17-4

>  <ALogP> (1,023)
3.799

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$$$$
VIOXX (rofecoxib).cdx
csChFnd80/05111810222D

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1024

>  <Formula> (1,024)
C17H14O4S

>  <MolWeight> (1,024)
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>  <Item Name> (1,024)
Rofecoxib (Vioxx)

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S3043

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
COX

>  <Form> (1,024)
Free Base

>  <URL> (1,024)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

>  <CAS Number> (1,024)
N/A

>  <ALogP> (1,024)
2.871

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4

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0

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3

$$$$
Azilsartan.cdx
csChFnd80/05111810222D

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C25H20N4O5

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Azilsartan (TAK-536)

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N/A

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RAAS

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Free Base

>  <URL> (1,025)
http://www.selleckchem.com/products/azilsartan-tak-536.html

>  <CAS Number> (1,025)
147403-03-0

>  <ALogP> (1,025)
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7

$$$$
Cinepazide maleate.cdx
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Indomethacin Morpholinylamide

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Cannabinoid Receptor

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Free Base

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csChFnd80/05111810222D

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SB-269970 HCl

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AM251.cdx
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C22H21Cl2IN4O

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AM251

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S2819

>  <Synonyms> (1,031)
N/A

>  <Target> (1,031)
Cannabinoid Receptor

>  <Form> (1,031)
Free Base

>  <URL> (1,031)
http://www.selleckchem.com/products/am251.html

>  <CAS Number> (1,031)
183232-66-8

>  <ALogP> (1,031)
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4

$$$$
StemRegenin 1.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,032)
1032

>  <Formula> (1,032)
C24H23N5OS

>  <MolWeight> (1,032)
429.53732

>  <Item Name> (1,032)
StemRegenin 1

>  <Catalog Number> (1,032)
S2858

>  <Synonyms> (1,032)
N/A

>  <Target> (1,032)
AhR

>  <Form> (1,032)
Free Base

>  <URL> (1,032)
http://www.selleckchem.com/products/stemRegenin-1.html

>  <CAS Number> (1,032)
1227633-49-9

>  <ALogP> (1,032)
5.19

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3

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2

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6

$$$$
Otilonium Bromide.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,033)
1033

>  <Formula> (1,033)
C29H43BrN2O4

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>  <Item Name> (1,033)
Otilonium Bromide

>  <Catalog Number> (1,033)
S3047

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
AChR

>  <Form> (1,033)
quaternary-N bromide salt

>  <URL> (1,033)
http://www.selleckchem.com/products/otilonium-bromide.html

>  <CAS Number> (1,033)
26095-59-0

>  <ALogP> (1,033)
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$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/05111810222D

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>  <Formula> (1,034)
C9H12ClN3O4

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Cyclocytidine HCl

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S1973

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N/A

>  <Target> (1,034)
DNA/RNA Synthesis

>  <Form> (1,034)
Hydrochloride

>  <URL> (1,034)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

>  <CAS Number> (1,034)
10212-25-6

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$$$$
IMD0354.cdx
csChFnd80/05111810222D

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Bosentan Hydrate

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ETA Receptor

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Hydrate

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157212-55-0

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C16H14BrN3O3

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S2867

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N/A

>  <Target> (1,040)
JAK, EGFR

>  <Form> (1,040)
Free Base

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http://www.selleckchem.com/products/whi-p154.html

>  <CAS Number> (1,040)
211555-04-3

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$$$$
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csChFnd80/05111810222D

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>  <Mol_ID> (1,041)
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VUF 10166

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S2865

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N/A

>  <Target> (1,041)
5-HT Receptor

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Free Base

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http://www.selleckchem.com/products/vuf-10166.html

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155584-74-0

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0

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1

$$$$
Alverine citrate.cdx
csChFnd80/05111810222D

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Alverine Citrate

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N/A

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OX Receptor

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5560-59-8

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$$$$
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csChFnd80/05111810222D

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>  <Formula> (1,043)
C33H34N4O6

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582.64626

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Azelnidipine

>  <Catalog Number> (1,043)
S3053

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
Calcium Channel

>  <Form> (1,043)
Free Base

>  <URL> (1,043)
http://www.selleckchem.com/products/azelnidipine.html

>  <CAS Number> (1,043)
123524-52-7

>  <ALogP> (1,043)
4.941

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11

$$$$
Solifenacin succinate.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,044)
1044

>  <Formula> (1,044)
C27H32N2O6

>  <MolWeight> (1,044)
480.55278

>  <Item Name> (1,044)
Solifenacin succinate

>  <Catalog Number> (1,044)
S3048

>  <Synonyms> (1,044)
N/A

>  <Target> (1,044)
AChR

>  <Form> (1,044)
Succinate

>  <URL> (1,044)
http://www.selleckchem.com/products/solifenacin-succinate.html

>  <CAS Number> (1,044)
242478-38-2

>  <ALogP> (1,044)
0.635

>  <HBA_Count> (1,044)
4

>  <HBD_Count> (1,044)
0

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6

$$$$
Forskolin.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,045)
1045

>  <Formula> (1,045)
C22H34O7

>  <MolWeight> (1,045)
410.50116

>  <Item Name> (1,045)
Forskolin

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S2449

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Coleonol

>  <Target> (1,045)
cAMP

>  <Form> (1,045)
Free Base

>  <URL> (1,045)
http://www.selleckchem.com/products/forskolin.html

>  <CAS Number> (1,045)
66575-29-9

>  <ALogP> (1,045)
0.837

>  <HBA_Count> (1,045)
4

>  <HBD_Count> (1,045)
2

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3

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,046)
1046

>  <Formula> (1,046)
C22H32Cl4N10

>  <MolWeight> (1,046)
578.36848

>  <Item Name> (1,046)
Chlorhexidine HCl

>  <Catalog Number> (1,046)
S3067

>  <Synonyms> (1,046)
N/A

>  <Target> (1,046)
Antifection

>  <Form> (1,046)
HCl

>  <URL> (1,046)
http://www.selleckchem.com/products/chlorhexidine-hcl.html

>  <CAS Number> (1,046)
3697-42-5

>  <ALogP> (1,046)
5.137

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0

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6

>  <Num_RotatableBonds> (1,046)
17

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/05111810222D

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1047

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C18H22Cl2N2O2

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Diclofenac Diethylamine

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S3063

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N/A

>  <Target> (1,047)
COX

>  <Form> (1,047)
Diethylamine

>  <URL> (1,047)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

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78213-16-8

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$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,048)
1048

>  <Formula> (1,048)
C14H10Cl2KNO2

>  <MolWeight> (1,048)
334.239

>  <Item Name> (1,048)
Diclofenac Potassium

>  <Catalog Number> (1,048)
S3062

>  <Synonyms> (1,048)
N/A

>  <Target> (1,048)
Immunology & Inflammation related

>  <Form> (1,048)
Potassium

>  <URL> (1,048)
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>  <CAS Number> (1,048)
15307-81-0

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$$$$
Inosine.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,049)
1049

>  <Formula> (1,049)
C10H12N4O5

>  <MolWeight> (1,049)
268.22608

>  <Item Name> (1,049)
Inosine

>  <Catalog Number> (1,049)
S2442

>  <Synonyms> (1,049)
N/A

>  <Target> (1,049)
Others

>  <Form> (1,049)
Free Base

>  <URL> (1,049)
http://www.selleckchem.com/products/inosine.html

>  <CAS Number> (1,049)
58-63-9

>  <ALogP> (1,049)
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2

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,050)
1050

>  <Formula> (1,050)
C28H37ClO7

>  <MolWeight> (1,050)
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>  <Item Name> (1,050)
Beclomethasone dipropionate

>  <Catalog Number> (1,050)
S3078

>  <Synonyms> (1,050)
Beclometasone dipropionate

>  <Target> (1,050)
Glucocorticoid Receptor

>  <Form> (1,050)
Free Base

>  <URL> (1,050)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

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5534-09-8

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$$$$
Pircetam.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,051)
1051

>  <Formula> (1,051)
C6H10N2O2

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>  <Item Name> (1,051)
Piracetam

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S3070

>  <Synonyms> (1,051)
N/A

>  <Target> (1,051)
GluR

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Free Base

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7491-74-9

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$$$$
Vanillin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,052)
1052

>  <Formula> (1,052)
C8H8O3

>  <MolWeight> (1,052)
152.14732

>  <Item Name> (1,052)
Vanillin

>  <Catalog Number> (1,052)
S3071

>  <Synonyms> (1,052)
N/A

>  <Target> (1,052)
Others

>  <Form> (1,052)
Free Base

>  <URL> (1,052)
http://www.selleckchem.com/products/vanillin.html

>  <CAS Number> (1,052)
121-33-5

>  <ALogP> (1,052)
1.33

>  <HBA_Count> (1,052)
2

>  <HBD_Count> (1,052)
1

>  <Num_RotatableBonds> (1,052)
2

$$$$
Dexmedetomidine.cdx
csChFnd80/05111810222D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0613    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.3976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,053)
1053

>  <Formula> (1,053)
C13H16N2

>  <MolWeight> (1,053)
200.27954

>  <Item Name> (1,053)
Dexmedetomidine

>  <Catalog Number> (1,053)
S3075

>  <Synonyms> (1,053)
N/A

>  <Target> (1,053)
Adrenergic Receptor

>  <Form> (1,053)
Free Base

>  <URL> (1,053)
http://www.selleckchem.com/products/dexmedetomidine.html

>  <CAS Number> (1,053)
113775-47-6

>  <ALogP> (1,053)
2.996

>  <HBA_Count> (1,053)
1

>  <HBD_Count> (1,053)
1

>  <Num_RotatableBonds> (1,053)
2

$$$$
Foscarnet Sodium.cdx
csChFnd80/05111810222D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,054)
1054

>  <Formula> (1,054)
CNa3O5P

>  <MolWeight> (1,054)
191.950771

>  <Item Name> (1,054)
Foscarnet Sodium

>  <Catalog Number> (1,054)
S3076

>  <Synonyms> (1,054)
N/A

>  <Target> (1,054)
Reverse Transcriptase

>  <Form> (1,054)
Sodium

>  <URL> (1,054)
http://www.selleckchem.com/products/foscarnet-sodium.html

>  <CAS Number> (1,054)
63585-09-1
63585-09-1

>  <ALogP> (1,054)
-4.033

>  <HBA_Count> (1,054)
0

>  <HBD_Count> (1,054)
0

>  <Num_RotatableBonds> (1,054)
1

$$$$
Acesulfame potassium.cdx
csChFnd80/05111810222D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  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
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,055)
1055

>  <Formula> (1,055)
C4H5KNO4S

>  <MolWeight> (1,055)
202.2501

>  <Item Name> (1,055)
Acesulfame Potassium

>  <Catalog Number> (1,055)
S2884

>  <Synonyms> (1,055)
N/A

>  <Target> (1,055)
Others

>  <Form> (1,055)
Potassium Salt

>  <URL> (1,055)
http://www.selleckchem.com/products/acesulfame-potassium.html

>  <CAS Number> (1,055)
55589-62-3

>  <ALogP> (1,055)
-0.858

>  <HBA_Count> (1,055)
2

>  <HBD_Count> (1,055)
1

>  <Num_RotatableBonds> (1,055)
0

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/05111810222D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    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
    2.8000    4.8497    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
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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  3  7  1  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,056)
1056

>  <Formula> (1,056)
C9H10O3

>  <MolWeight> (1,056)
166.1739

>  <Item Name> (1,056)
Apocynin (Acetovanillone)

>  <Catalog Number> (1,056)
S2425

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
NADPH oxidase

>  <Form> (1,056)
Free Base

>  <URL> (1,056)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

>  <CAS Number> (1,056)
498-02-2

>  <ALogP> (1,056)
1.311

>  <HBA_Count> (1,056)
2

>  <HBD_Count> (1,056)
1

>  <Num_RotatableBonds> (1,056)
2

$$$$
Gambogic acid.cdx
csChFnd80/05111810222D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (1,057)
1057

>  <Formula> (1,057)
C38H44O8

>  <MolWeight> (1,057)
628.75116

>  <Item Name> (1,057)
Gambogic Acid

>  <Catalog Number> (1,057)
S2448

>  <Synonyms> (1,057)
N/A

>  <Target> (1,057)
Bcl-2,Caspase

>  <Form> (1,057)
Free Base

>  <URL> (1,057)
http://www.selleckchem.com/products/gambogic-acid.html

>  <CAS Number> (1,057)
2752-65-0

>  <ALogP> (1,057)
6.957

>  <HBA_Count> (1,057)
6

>  <HBD_Count> (1,057)
1

>  <Num_RotatableBonds> (1,057)
8

$$$$
atovaquone (atavaquone, Mepron).cdx
csChFnd80/05111810222D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8388    3.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0568    4.1919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0568    5.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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$$$$
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$$$$
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Carbonic Anhydrase

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178606-66-1

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IKK-16

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S2882

>  <Synonyms> (1,072)
N/A

>  <Target> (1,072)
IKK

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Free Base

>  <URL> (1,072)
http://www.selleckchem.com/products/ikk-16.html

>  <CAS Number> (1,072)
873225-46-8

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$$$$
Alogliptin(SYR-322).cdx
csChFnd80/05111810222D

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S2868

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N/A

>  <Target> (1,073)
DPP-4

>  <Form> (1,073)
Free Base

>  <URL> (1,073)
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>  <CAS Number> (1,073)
850649-61-5

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3

$$$$
Indacaterol Maleate.cdx
csChFnd80/05111810222D

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1074

>  <Formula> (1,074)
C28H32N2O7

>  <MolWeight> (1,074)
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>  <Item Name> (1,074)
Indacaterol Maleate

>  <Catalog Number> (1,074)
S3083

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
Adrenergic Receptor

>  <Form> (1,074)
Maleate

>  <URL> (1,074)
http://www.selleckchem.com/products/indacaterol-maleate.html

>  <CAS Number> (1,074)
753498-25-8

>  <ALogP> (1,074)
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8

$$$$
Betulinic acid.cdx
csChFnd80/05111810222D

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NF-¦ÊB

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csChFnd80/05111810222D

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Pirfenidone.cdx
csChFnd80/05111810222D

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Tempol.cdx
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,090)
1090

>  <Formula> (1,090)
C14H16ClN3O

>  <MolWeight> (1,090)
277.74934

>  <Item Name> (1,090)
JNJ-7777120

>  <Catalog Number> (1,090)
S2905

>  <Synonyms> (1,090)
JNJ 7777120

>  <Target> (1,090)
Histamine Receptor

>  <Form> (1,090)
Free Base

>  <URL> (1,090)
http://www.selleckchem.com/products/jnj-7777120.html

>  <CAS Number> (1,090)
459168-41-3

>  <ALogP> (1,090)
2.45

>  <HBA_Count> (1,090)
1

>  <HBD_Count> (1,090)
1

>  <Num_RotatableBonds> (1,090)
1

$$$$
4-AMINOHIPPURIC ACID.cdx
csChFnd80/05111810222D

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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,091)
1091

>  <Formula> (1,091)
C9H10N2O3

>  <MolWeight> (1,091)
194.1873

>  <Item Name> (1,091)
4-Aminohippuric Acid

>  <Catalog Number> (1,091)
S2883

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
Others

>  <Form> (1,091)
Free Base

>  <URL> (1,091)
http://www.selleckchem.com/products/4-aminohippuric-acid.html

>  <CAS Number> (1,091)
61-78-9

>  <ALogP> (1,091)
-0.227

>  <HBA_Count> (1,091)
2

>  <HBD_Count> (1,091)
2

>  <Num_RotatableBonds> (1,091)
3

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/05111810222D

 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
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   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
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    2.4249    2.7976    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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 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> (1,092)
1092

>  <Formula> (1,092)
C23H27Cl2N3O2

>  <MolWeight> (1,092)
448.38538

>  <Item Name> (1,092)
Aripiprazole (Abilify)

>  <Catalog Number> (1,092)
S1975

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
5-HT Receptor

>  <Form> (1,092)
Free Base

>  <URL> (1,092)
http://www.selleckchem.com/products/aripiprazole-abilify.html

>  <CAS Number> (1,092)
129722-12-9

>  <ALogP> (1,092)
4.998

>  <HBA_Count> (1,092)
2

>  <HBD_Count> (1,092)
1

>  <Num_RotatableBonds> (1,092)
7

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/05111810222D

 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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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 10  5  1  0  0  0  0
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 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,093)
1093

>  <Formula> (1,093)
C18H20ClNOS

>  <MolWeight> (1,093)
333.8755

>  <Item Name> (1,093)
Duloxetine HCl (Cymbalta)

>  <Catalog Number> (1,093)
S2084

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
5-HT Receptor

>  <Form> (1,093)
HCl

>  <URL> (1,093)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

>  <CAS Number> (1,093)
136434-34-9

>  <ALogP> (1,093)
4.228

>  <HBA_Count> (1,093)
1

>  <HBD_Count> (1,093)
1

>  <Num_RotatableBonds> (1,093)
6

$$$$
Almotriptan malate.cdx
csChFnd80/05111810222D

 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
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 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> (1,094)
1094

>  <Formula> (1,094)
C21H31N3O7S

>  <MolWeight> (1,094)
469.55174

>  <Item Name> (1,094)
Almotriptan malate (Axert)

>  <Catalog Number> (1,094)
S2096

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
5-HT Receptor

>  <Form> (1,094)
Malate

>  <URL> (1,094)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (1,094)
181183-52-8

>  <ALogP> (1,094)
-1.943

>  <HBA_Count> (1,094)
4

>  <HBD_Count> (1,094)
2

>  <Num_RotatableBonds> (1,094)
9

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/05111810222D

 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
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    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
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    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
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 11 12  2  0  0  0  0
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 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
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 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> (1,095)
1095

>  <Formula> (1,095)
C19H21ClFNO3

>  <MolWeight> (1,095)
365.8263432

>  <Item Name> (1,095)
Paroxetine HCl

>  <Catalog Number> (1,095)
S3005

>  <Synonyms> (1,095)
N/A

>  <Target> (1,095)
5-HT Receptor

>  <Form> (1,095)
Hydrochloride

>  <URL> (1,095)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (1,095)
78246-49-8

>  <ALogP> (1,095)
3.611

>  <HBA_Count> (1,095)
3

>  <HBD_Count> (1,095)
1

>  <Num_RotatableBonds> (1,095)
4

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/05111810222D

 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
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 14 16  1  0  0  0  0
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 18 19  1  0  0  0  0
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 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> (1,096)
1096

>  <Formula> (1,096)
C27H37ClN2O5

>  <MolWeight> (1,096)
505.04608

>  <Item Name> (1,096)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (1,096)
S2086

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
Adrenergic Receptor

>  <Form> (1,096)
HCl

>  <URL> (1,096)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (1,096)
148849-67-6

>  <ALogP> (1,096)
3.753

>  <HBA_Count> (1,096)
5

>  <HBD_Count> (1,096)
0

>  <Num_RotatableBonds> (1,096)
10

$$$$
Betaxolol.cdx
csChFnd80/05111810222D

 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
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    7.5076    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0027    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  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
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  9 15  1  0  0  0  0
  6 16  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,097)
1097

>  <Formula> (1,097)
C18H29NO3

>  <MolWeight> (1,097)
307.42776

>  <Item Name> (1,097)
Betaxolol (Betoptic)

>  <Catalog Number> (1,097)
S2091

>  <Synonyms> (1,097)
N/A

>  <Target> (1,097)
Adrenergic Receptor

>  <Form> (1,097)
Free Base

>  <URL> (1,097)
http://www.selleckchem.com/products/betaxolol-betoptic.html

>  <CAS Number> (1,097)
659-18-7

>  <ALogP> (1,097)
2.577

>  <HBA_Count> (1,097)
2

>  <HBD_Count> (1,097)
2

>  <Num_RotatableBonds> (1,097)
11

$$$$
Detomidine hydrochloride.cdx
csChFnd80/05111810222D

 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
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (1,098)
1098

>  <Formula> (1,098)
C12H15ClN2

>  <MolWeight> (1,098)
222.7139

>  <Item Name> (1,098)
Detomidine HCl

>  <Catalog Number> (1,098)
S2092

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
Adrenergic Receptor

>  <Form> (1,098)
HCl

>  <URL> (1,098)
http://www.selleckchem.com/products/detomidine-hcl.html

>  <CAS Number> (1,098)
90038-01-0

>  <ALogP> (1,098)
3.053

>  <HBA_Count> (1,098)
1

>  <HBD_Count> (1,098)
1

>  <Num_RotatableBonds> (1,098)
2

$$$$
Cisatracurium besylate.cdx
csChFnd80/05111810222D

 87 92  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,099)
1099

>  <Formula> (1,099)
C65H82N2O18S2

>  <MolWeight> (1,099)
1243.47918

>  <Item Name> (1,099)
Cisatracurium besylate (Nimbex)

>  <Catalog Number> (1,099)
S2113

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
Adrenergic Receptor

>  <Form> (1,099)
Besylate

>  <URL> (1,099)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

>  <CAS Number> (1,099)
96946-42-8

>  <ALogP> (1,099)
3.646

>  <HBA_Count> (1,099)
12

>  <HBD_Count> (1,099)
0

>  <Num_RotatableBonds> (1,099)
28

$$$$
Levosulpiride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,100)
1100

>  <Formula> (1,100)
C15H23N3O4S

>  <MolWeight> (1,100)
341.42582

>  <Item Name> (1,100)
Levosulpiride (Levogastrol)

>  <Catalog Number> (1,100)
S2104

>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
Dopamine Receptor

>  <Form> (1,100)
Free Base

>  <URL> (1,100)
http://www.selleckchem.com/products/levosulpiride-levogastrol.html

>  <CAS Number> (1,100)
23672-07-3

>  <ALogP> (1,100)
0.704

>  <HBA_Count> (1,100)
4

>  <HBD_Count> (1,100)
2

>  <Num_RotatableBonds> (1,100)
6

$$$$
Trimebutine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,101)
1101

>  <Formula> (1,101)
C22H29NO5

>  <MolWeight> (1,101)
387.46936

>  <Item Name> (1,101)
Trimebutine

>  <Catalog Number> (1,101)
S2085

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Opioid Receptor

>  <Form> (1,101)
Free Base

>  <URL> (1,101)
http://www.selleckchem.com/products/trimebutine.html

>  <CAS Number> (1,101)
39133-31-8

>  <ALogP> (1,101)
4.115

>  <HBA_Count> (1,101)
5

>  <HBD_Count> (1,101)
0

>  <Num_RotatableBonds> (1,101)
10

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/05111810222D

 26 30  0  0  0  0  0  0  0  0999 V2000
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Naltrexone HCl

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Opioid Receptor

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Chk

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PPAR

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csChFnd80/05111810222D

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>  <Formula> (1,120)
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>  <MolWeight> (1,120)
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>  <Item Name> (1,120)
Fluvoxamine maleate

>  <Catalog Number> (1,120)
S1336

>  <Synonyms> (1,120)
Luvox

>  <Target> (1,120)
5-HT Receptor

>  <Form> (1,120)
Maleate

>  <URL> (1,120)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

>  <CAS Number> (1,120)
61718-82-9

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$$$$
Oxcarbazepine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,121)
1121

>  <Formula> (1,121)
C15H12N2O2

>  <MolWeight> (1,121)
252.26798

>  <Item Name> (1,121)
Oxcarbazepine

>  <Catalog Number> (1,121)
S1391

>  <Synonyms> (1,121)
Trileptal

>  <Target> (1,121)
Sodium Channel

>  <Form> (1,121)
Free Base

>  <URL> (1,121)
http://www.selleckchem.com/products/Oxcarbazepine.html

>  <CAS Number> (1,121)
28721-07-5

>  <ALogP> (1,121)
2.131

>  <HBA_Count> (1,121)
2

>  <HBD_Count> (1,121)
1

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0

$$$$
H-89.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,122)
1122

>  <Formula> (1,122)
C20H22BrCl2N3O2S

>  <MolWeight> (1,122)
519.28258

>  <Item Name> (1,122)
H 89 2HCl

>  <Catalog Number> (1,122)
S1582

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
S6 Kinase

>  <Form> (1,122)
Dihydrochloride

>  <URL> (1,122)
http://www.selleckchem.com/products/H-89-dihydrochloride.html

>  <CAS Number> (1,122)
130964-39-5

>  <ALogP> (1,122)
3.665

>  <HBA_Count> (1,122)
3

>  <HBD_Count> (1,122)
2

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8

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,123)
1123

>  <Formula> (1,123)
C8H8Cl3N3O4S2

>  <MolWeight> (1,123)
380.65582

>  <Item Name> (1,123)
Trichlormethiazide (Achletin)

>  <Catalog Number> (1,123)
S1667

>  <Synonyms> (1,123)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (1,123)
Others

>  <Form> (1,123)
Free Base

>  <URL> (1,123)
http://www.selleckchem.com/products/Trichlormethiazide(Achletin).html

>  <CAS Number> (1,123)
133-67-5

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2

$$$$
PROFENAL (suprofen).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,124)
1124

>  <Formula> (1,124)
C14H12O3S

>  <MolWeight> (1,124)
260.30828

>  <Item Name> (1,124)
Suprofen (Profenal)

>  <Catalog Number> (1,124)
S1761

>  <Synonyms> (1,124)
Profenal, Topalgic, Suprol

>  <Target> (1,124)
COX

>  <Form> (1,124)
Free Base

>  <URL> (1,124)
http://www.selleckchem.com/products/Suprofen(Profenal).html

>  <CAS Number> (1,124)
40828-46-4

>  <ALogP> (1,124)
3.314

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4

$$$$
Pranlukast.cdx
csChFnd80/05111810222D

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   14.3233    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  2  0  0  0  0
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 29 30  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,125)
1125

>  <Formula> (1,125)
C27H23N5O4

>  <MolWeight> (1,125)
481.50262

>  <Item Name> (1,125)
Pranlukast

>  <Catalog Number> (1,125)
S1829

>  <Synonyms> (1,125)
N/A

>  <Target> (1,125)
Others

>  <Form> (1,125)
Free Base

>  <URL> (1,125)
http://www.selleckchem.com/products/pranlukast.html

>  <CAS Number> (1,125)
103177-37-3

>  <ALogP> (1,125)
4.232

>  <HBA_Count> (1,125)
7

>  <HBD_Count> (1,125)
2

>  <Num_RotatableBonds> (1,125)
9

$$$$
Oxfendazole.cdx
csChFnd80/05111810222D

 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
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    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6019    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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 14  2  1  0  0  0  0
 11 15  1  0  0  0  0
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 17 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,126)
1126

>  <Formula> (1,126)
C15H13N3O3S

>  <MolWeight> (1,126)
315.34702

>  <Item Name> (1,126)
Oxfendazole

>  <Catalog Number> (1,126)
S1830

>  <Synonyms> (1,126)
N/A

>  <Target> (1,126)
Antifection

>  <Form> (1,126)
Free Base

>  <URL> (1,126)
http://www.selleckchem.com/products/oxfendazole.html

>  <CAS Number> (1,126)
53716-50-0

>  <ALogP> (1,126)
2.657

>  <HBA_Count> (1,126)
4

>  <HBD_Count> (1,126)
2

>  <Num_RotatableBonds> (1,126)
4

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/05111810222D

 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
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9368    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3678    4.6342    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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  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
  6 10  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,127)
1127

>  <Formula> (1,127)
C9H9Cl2N5S

>  <MolWeight> (1,127)
290.17226

>  <Item Name> (1,127)
Tizanidine HCl

>  <Catalog Number> (1,127)
S1437

>  <Synonyms> (1,127)
Zanaflex, Sirdalud

>  <Target> (1,127)
Adrenergic Receptor

>  <Form> (1,127)
Hydrochloride

>  <URL> (1,127)
http://www.selleckchem.com/products/Tizanidine-hydrochloride.html

>  <CAS Number> (1,127)
64461-82-1

>  <ALogP> (1,127)
2.199

>  <HBA_Count> (1,127)
3

>  <HBD_Count> (1,127)
2

>  <Num_RotatableBonds> (1,127)
2

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/05111810222D

 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
    4.8644   11.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   11.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8582    8.4049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4333    8.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4955    9.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955   10.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121   11.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4955   13.3195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2831   12.6195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0664   13.3219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 17  2  1  0  0  0  0
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 36 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,128)
1128

>  <Formula> (1,128)
C43H75NO16

>  <MolWeight> (1,128)
862.0527

>  <Item Name> (1,128)
Erythromycin Ethylsuccinate

>  <Catalog Number> (1,128)
S4060

>  <Synonyms> (1,128)
N/A

>  <Target> (1,128)
Antifection

>  <Form> (1,128)
Free Base

>  <URL> (1,128)
http://www.selleckchem.com/products/erythromycin-ethylsuccinate.html

>  <CAS Number> (1,128)
1264-62-6

>  <ALogP> (1,128)
2.591

>  <HBA_Count> (1,128)
12

>  <HBD_Count> (1,128)
2

>  <Num_RotatableBonds> (1,128)
14

$$$$
Linezolid.cdx
csChFnd80/05111810222D

 35 37  0  0  0  0  0  0  0  0999 V2000
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1129

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>  <MolWeight> (1,129)
477.47262

>  <Item Name> (1,129)
Pralatrexate(Folotyn)

>  <Catalog Number> (1,129)
S1497

>  <Synonyms> (1,129)
Folotyn

>  <Target> (1,129)
DHFR

>  <Form> (1,129)
Free Base

>  <URL> (1,129)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (1,129)
146464-95-1

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$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/05111810222D

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1130

>  <Formula> (1,130)
C20H34O5

>  <MolWeight> (1,130)
354.48096

>  <Item Name> (1,130)
Alprostadil(Caverject)

>  <Catalog Number> (1,130)
S1508

>  <Synonyms> (1,130)
Prostaglandin E1, Edex, Muse, Liprostin

>  <Target> (1,130)
Immunology & Inflammation related

>  <Form> (1,130)
Free Base

>  <URL> (1,130)
http://www.selleckchem.com/products/Alprostadil(Caverject).html

>  <CAS Number> (1,130)
745-65-3

>  <ALogP> (1,130)
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13

$$$$
Roxatidine acetate hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,131)
1131

>  <Formula> (1,131)
C19H29ClN2O4

>  <MolWeight> (1,131)
384.89756

>  <Item Name> (1,131)
Roxatidine acetate HCl

>  <Catalog Number> (1,131)
S1880

>  <Synonyms> (1,131)
N/A

>  <Target> (1,131)
Histamine Receptor

>  <Form> (1,131)
Hydrochloride

>  <URL> (1,131)
http://www.selleckchem.com/products/roxatidine-acetate-hcl.html

>  <CAS Number> (1,131)
93793-83-0

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10

$$$$
Protionamide.cdx
csChFnd80/05111810222D

 12 12  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (1,132)
C9H12N2S

>  <MolWeight> (1,132)
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>  <Item Name> (1,132)
Protionamide (Prothionamide)

>  <Catalog Number> (1,132)
S1881

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
Antifection

>  <Form> (1,132)
Free Base

>  <URL> (1,132)
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>  <CAS Number> (1,132)
14222-60-7

>  <ALogP> (1,132)
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$$$$
MICROSUL (sulfamethizole).cdx
csChFnd80/05111810222D

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>  <Formula> (1,133)
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>  <MolWeight> (1,133)
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>  <Item Name> (1,133)
Sulfamethizole (Proklar)

>  <Catalog Number> (1,133)
S1957

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Proklar

>  <Target> (1,133)
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>  <Form> (1,133)
Free Base

>  <URL> (1,133)
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>  <ALogP> (1,133)
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$$$$
MYDRIACYL (tropicamide).cdx
csChFnd80/05111810222D

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csChFnd80/05111810222D

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csChFnd80/05111810222D

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Rimantadine.cdx
csChFnd80/05111810222D

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Meglumine.cdx
csChFnd80/05111810222D

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csChFnd80/05111810222D

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>  <Num_RotatableBonds> (1,139)
3

$$$$
Flunarizine dihydrochloride.cdx
csChFnd80/05111810222D

 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
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   13.7835    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7835    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5711    2.0951    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
 30 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
1140

>  <Formula> (1,140)
C26H28Cl2F2N2

>  <MolWeight> (1,140)
477.4167264

>  <Item Name> (1,140)
Flunarizine 2HCl

>  <Catalog Number> (1,140)
S2030

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
Calcium Channel

>  <Form> (1,140)
2HCl

>  <URL> (1,140)
http://www.selleckchem.com/products/flunarizine-dihydrochloride.html

>  <CAS Number> (1,140)
30484-77-6

>  <ALogP> (1,140)
6.699

>  <HBA_Count> (1,140)
0

>  <HBD_Count> (1,140)
0

>  <Num_RotatableBonds> (1,140)
6

$$$$
Fenticonazole nitrate.cdx
csChFnd80/05111810222D

 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
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    7.3285    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 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> (1,141)
1141

>  <Formula> (1,141)
C24H21Cl2N3O4S

>  <MolWeight> (1,141)
518.41224

>  <Item Name> (1,141)
Fenticonazole nitrate

>  <Catalog Number> (1,141)
S2031

>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
Antifection

>  <Form> (1,141)
Nitrate

>  <URL> (1,141)
http://www.selleckchem.com/products/fenticonazole-nitrate.html

>  <CAS Number> (1,141)
73151-29-8

>  <ALogP> (1,141)
5.176

>  <HBA_Count> (1,141)
2

>  <HBD_Count> (1,141)
0

>  <Num_RotatableBonds> (1,141)
8

$$$$
Rebamipide.cdx
csChFnd80/05111810222D

 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
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    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 25  1  1  0  0  0  0
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M  END
>  <Mol_ID> (1,142)
1142

>  <Formula> (1,142)
C19H15ClN2O4

>  <MolWeight> (1,142)
370.7864

>  <Item Name> (1,142)
Rebamipide

>  <Catalog Number> (1,142)
S2032

>  <Synonyms> (1,142)
N/A

>  <Target> (1,142)
Others

>  <Form> (1,142)
Free Base

>  <URL> (1,142)
http://www.selleckchem.com/products/rebamipide.html

>  <CAS Number> (1,142)
90098-04-7

>  <ALogP> (1,142)
2.606

>  <HBA_Count> (1,142)
3

>  <HBD_Count> (1,142)
2

>  <Num_RotatableBonds> (1,142)
5

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/05111810222D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
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 16 11  1  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,143)
1143

>  <Formula> (1,143)
C14H21Br2ClN2

>  <MolWeight> (1,143)
412.59094

>  <Item Name> (1,143)
Bromhexine HCl

>  <Catalog Number> (1,143)
S2060

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
Others

>  <Form> (1,143)
HCl

>  <URL> (1,143)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

>  <CAS Number> (1,143)
611-75-6

>  <ALogP> (1,143)
4.894

>  <HBA_Count> (1,143)
0

>  <HBD_Count> (1,143)
1

>  <Num_RotatableBonds> (1,143)
3

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/05111810222D

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>  <Target> (1,144)
HMG-CoA Reductase

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>  <CAS Number> (1,144)
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$$$$
Tiopronin.cdx
csChFnd80/05111810222D

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>  <Formula> (1,145)
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N/A

>  <Target> (1,145)
ROS

>  <Form> (1,145)
Free Base

>  <URL> (1,145)
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>  <CAS Number> (1,145)
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>  <ALogP> (1,145)
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$$$$
Balofloxacin.cdx
csChFnd80/05111810222D

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>  <MolWeight> (1,146)
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>  <Item Name> (1,146)
Balofloxacin

>  <Catalog Number> (1,146)
S2064

>  <Synonyms> (1,146)
N/A

>  <Target> (1,146)
Topoisomerase

>  <Form> (1,146)
Free Base

>  <URL> (1,146)
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>  <CAS Number> (1,146)
127294-70-6

>  <ALogP> (1,146)
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>  <HBD_Count> (1,146)
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>  <Num_RotatableBonds> (1,146)
5

$$$$
Lafutidine.cdx
csChFnd80/05111810222D

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>  <Formula> (1,147)
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>  <MolWeight> (1,147)
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>  <Item Name> (1,147)
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>  <Synonyms> (1,147)
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>  <Target> (1,147)
Histamine Receptor

>  <Form> (1,147)
Free Base

>  <URL> (1,147)
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>  <CAS Number> (1,147)
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>  <ALogP> (1,147)
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$$$$
Moxonidine.cdx
csChFnd80/05111810222D

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>  <Formula> (1,148)
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>  <MolWeight> (1,148)
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>  <CAS Number> (1,148)
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3

$$$$
Argatroban.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,149)
1149

>  <Formula> (1,149)
C23H36N6O5S

>  <MolWeight> (1,149)
508.63414

>  <Item Name> (1,149)
Argatroban

>  <Catalog Number> (1,149)
S2069

>  <Synonyms> (1,149)
N/A

>  <Target> (1,149)
Thrombin

>  <Form> (1,149)
Free Base

>  <URL> (1,149)
http://www.selleckchem.com/products/argatroban.html

>  <CAS Number> (1,149)
74863-84-6

>  <ALogP> (1,149)
1.266

>  <HBA_Count> (1,149)
4

>  <HBD_Count> (1,149)
4

>  <Num_RotatableBonds> (1,149)
10

$$$$
Mecarbinate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,150)
1150

>  <Formula> (1,150)
C13H15NO3

>  <MolWeight> (1,150)
233.2631

>  <Item Name> (1,150)
Mecarbinate

>  <Catalog Number> (1,150)
S2074

>  <Synonyms> (1,150)
N/A

>  <Target> (1,150)
Others

>  <Form> (1,150)
Free Base

>  <URL> (1,150)
http://www.selleckchem.com/products/mecarbinate.html

>  <CAS Number> (1,150)
15574-49-9

>  <ALogP> (1,150)
2.437

>  <HBA_Count> (1,150)
2

>  <HBD_Count> (1,150)
1

>  <Num_RotatableBonds> (1,150)
3

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,151)
1151

>  <Formula> (1,151)
C18H20ClN3O3S

>  <MolWeight> (1,151)
393.8877

>  <Item Name> (1,151)
Rosiglitazone HCl

>  <Catalog Number> (1,151)
S2075

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
PPAR

>  <Form> (1,151)
HCl

>  <URL> (1,151)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

>  <CAS Number> (1,151)
302543-62-0

>  <ALogP> (1,151)
3.65

>  <HBA_Count> (1,151)
4

>  <HBD_Count> (1,151)
1

>  <Num_RotatableBonds> (1,151)
7

$$$$
Atorvastatin calcium.cdx
csChFnd80/05111810222D

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Atorvastatin calcium (Lipitor)

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S2077

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N/A

>  <Target> (1,152)
HMG-CoA Reductase

>  <Form> (1,152)
Calcium

>  <URL> (1,152)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (1,152)
134523-03-8

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$$$$
Famotidine.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,153)
1153

>  <Formula> (1,153)
C8H15N7O2S3

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Famotidine (Pepcid)

>  <Catalog Number> (1,153)
S2078

>  <Synonyms> (1,153)
N/A

>  <Target> (1,153)
Histamine Receptor

>  <Form> (1,153)
Free Base

>  <URL> (1,153)
http://www.selleckchem.com/products/famotidine-pepcid.html

>  <CAS Number> (1,153)
76824-35-6

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9

$$$$
Moexipril hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,154)
1154

>  <Formula> (1,154)
C27H35ClN2O7

>  <MolWeight> (1,154)
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>  <Item Name> (1,154)
Moexipril HCl

>  <Catalog Number> (1,154)
S2079

>  <Synonyms> (1,154)
N/A

>  <Target> (1,154)
RAAS

>  <Form> (1,154)
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>  <URL> (1,154)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (1,154)
82586-52-5

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12

$$$$
Cleviprex.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,155)
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>  <Formula> (1,155)
C21H23Cl2NO6

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>  <Item Name> (1,155)
Clevidipine Butyrate

>  <Catalog Number> (1,155)
S2080

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N/A

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Calcium Channel

>  <Form> (1,155)
Free Base

>  <URL> (1,155)
http://www.selleckchem.com/products/cleviprex-clevidipine.html

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167221-71-8

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$$$$
Adiphenine hydrochloride.cdx
csChFnd80/05111810222D

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Adiphenine HCl

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S2082

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N/A

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AChR

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HCl

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50-42-0

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$$$$
Ambrisentan.cdx
csChFnd80/05111810222D

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C22H22N2O4

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Ambrisentan

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S2097

>  <Synonyms> (1,157)
N/A

>  <Target> (1,157)
Endothelin Receptor

>  <Form> (1,157)
Free Base

>  <URL> (1,157)
http://www.selleckchem.com/products/ambrisentan.html

>  <CAS Number> (1,157)
177036-94-1

>  <ALogP> (1,157)
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7

$$$$
Bexarotene.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,158)
1158

>  <Formula> (1,158)
C24H28O2

>  <MolWeight> (1,158)
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>  <Item Name> (1,158)
Bexarotene

>  <Catalog Number> (1,158)
S2098

>  <Synonyms> (1,158)
N/A

>  <Target> (1,158)
Retinoid Receptor

>  <Form> (1,158)
Free Base

>  <URL> (1,158)
http://www.selleckchem.com/products/bexarotene.html

>  <CAS Number> (1,158)
153559-49-0

>  <ALogP> (1,158)
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3

$$$$
Temocapril hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,159)
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>  <Formula> (1,159)
C23H29ClN2O5S2

>  <MolWeight> (1,159)
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>  <Item Name> (1,159)
Temocapril HCl

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S2099

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
RAAS

>  <Form> (1,159)
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>  <URL> (1,159)
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>  <CAS Number> (1,159)
110221-44-8

>  <ALogP> (1,159)
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$$$$
Gabexate mesylate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,160)
1160

>  <Formula> (1,160)
C17H27N3O7S

>  <MolWeight> (1,160)
417.47718

>  <Item Name> (1,160)
Gabexate mesylate

>  <Catalog Number> (1,160)
S2101

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
Proteasome

>  <Form> (1,160)
Mesylate

>  <URL> (1,160)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (1,160)
56974-61-9

>  <ALogP> (1,160)
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>  <HBD_Count> (1,160)
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12

$$$$
Rasagiline mesylate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,161)
1161

>  <Formula> (1,161)
C13H17NO3S

>  <MolWeight> (1,161)
267.34398

>  <Item Name> (1,161)
Rasagiline mesylate

>  <Catalog Number> (1,161)
S2102

>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
MAO

>  <Form> (1,161)
Mesylate

>  <URL> (1,161)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (1,161)
161735-79-1

>  <ALogP> (1,161)
2.705

>  <HBA_Count> (1,161)
0

>  <HBD_Count> (1,161)
1

>  <Num_RotatableBonds> (1,161)
2

$$$$
Flunixin meglumine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,162)
1162

>  <Formula> (1,162)
C21H28F3N3O7

>  <MolWeight> (1,162)
491.4581296

>  <Item Name> (1,162)
Flunixin meglumin

>  <Catalog Number> (1,162)
S2108

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
COX

>  <Form> (1,162)
Meglumin

>  <URL> (1,162)
http://www.selleckchem.com/products/flunixin-meglumin.html

>  <CAS Number> (1,162)
42461-84-7

>  <ALogP> (1,162)
-1.676

>  <HBA_Count> (1,162)
2

>  <HBD_Count> (1,162)
7

>  <Num_RotatableBonds> (1,162)
10

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/05111810222D

 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,163)
1163

>  <Formula> (1,163)
C31H45ClN2O5S

>  <MolWeight> (1,163)
593.2174

>  <Item Name> (1,163)
Dronedarone HCl (Multaq)

>  <Catalog Number> (1,163)
S2114

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
Potassium Channel,Sodium 

>  <Form> (1,163)
HCl

>  <URL> (1,163)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

>  <CAS Number> (1,163)
141625-93-6

>  <ALogP> (1,163)
7.397

>  <HBA_Count> (1,163)
5

>  <HBD_Count> (1,163)
1

>  <Num_RotatableBonds> (1,163)
18

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/05111810222D

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   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
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M  END
>  <Mol_ID> (1,164)
1164

>  <Formula> (1,164)
C32H27ClN4O2

>  <MolWeight> (1,164)
535.03538

>  <Item Name> (1,164)
Conivaptan HCl (Vaprisol)

>  <Catalog Number> (1,164)
S2116

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
Vasopressin Receptor

>  <Form> (1,164)
HCl

>  <URL> (1,164)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

>  <CAS Number> (1,164)
168626-94-6

>  <ALogP> (1,164)
5.68

>  <HBA_Count> (1,164)
3

>  <HBD_Count> (1,164)
2

>  <Num_RotatableBonds> (1,164)
4

$$$$

csChFnd80/05111810222D

 60 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,165)
1165

>  <Formula> (1,165)
C44H76N4O10S2

>  <MolWeight> (1,165)
885.22504

>  <Item Name> (1,165)
Ibutilide fumarate

>  <Catalog Number> (1,165)
S2118

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
Sodium Channel

>  <Form> (1,165)
Fumarate

>  <URL> (1,165)
http://www.selleckchem.com/products/ibutilide-fumarate.html

>  <CAS Number> (1,165)
122647-32-9

>  <ALogP> (1,165)
1.954

>  <HBA_Count> (1,165)
6

>  <HBD_Count> (1,165)
4

>  <Num_RotatableBonds> (1,165)
30

$$$$
LORELCO (probucol).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,166)
1166

>  <Formula> (1,166)
C31H48O2S2

>  <MolWeight> (1,166)
516.84162

>  <Item Name> (1,166)
Probucol

>  <Catalog Number> (1,166)
S2119

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
Others

>  <Form> (1,166)
Free Base

>  <URL> (1,166)
http://www.selleckchem.com/products/probucol.html

>  <CAS Number> (1,166)
23288-49-5

>  <ALogP> (1,166)
9.779

>  <HBA_Count> (1,166)
0

>  <HBD_Count> (1,166)
2

>  <Num_RotatableBonds> (1,166)
8

$$$$
Arbidol hydrochloride.cdx
csChFnd80/05111810222D

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M  END
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>  <Formula> (1,167)
C22H26BrClN2O3S

>  <MolWeight> (1,167)
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Arbidol HCl

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S2120

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
Antifection

>  <Form> (1,167)
Hydrochloride

>  <URL> (1,167)
http://www.selleckchem.com/products/Arbidol-hcl.html

>  <CAS Number> (1,167)
131707-23-8

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8

$$$$
Licofelone.cdx
csChFnd80/05111810222D

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>  <Formula> (1,168)
C23H22ClNO2

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>  <Item Name> (1,168)
Licofelone

>  <Catalog Number> (1,168)
S2121

>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
COX

>  <Form> (1,168)
Free Base

>  <URL> (1,168)
http://www.selleckchem.com/products/licofelone.html

>  <CAS Number> (1,168)
156897-06-2

>  <ALogP> (1,168)
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$$$$
Levosimendan.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,169)
1169

>  <Formula> (1,169)
C14H12N6O

>  <MolWeight> (1,169)
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>  <Item Name> (1,169)
Levosimendan

>  <Catalog Number> (1,169)
S2446

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
Calcium Channel

>  <Form> (1,169)
Free Base

>  <URL> (1,169)
http://www.selleckchem.com/products/levosimendan.html

>  <CAS Number> (1,169)
141505-33-1

>  <ALogP> (1,169)
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3

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2

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3

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,170)
1170

>  <Formula> (1,170)
C24H30F2O6

>  <MolWeight> (1,170)
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>  <Item Name> (1,170)
Fluocinolone acetonide (Flucort-N)

>  <Catalog Number> (1,170)
S2470

>  <Synonyms> (1,170)
Flucort-N

>  <Target> (1,170)
Glucocorticoid Receptor

>  <Form> (1,170)
Free Base

>  <URL> (1,170)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

>  <CAS Number> (1,170)
67-73-2

>  <ALogP> (1,170)
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$$$$
Phenoxybenzamine hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,171)
1171

>  <Formula> (1,171)
C18H23Cl2NO

>  <MolWeight> (1,171)
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>  <Item Name> (1,171)
Phenoxybenzamine HCl

>  <Catalog Number> (1,171)
S2499

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Androgen Receptor

>  <Form> (1,171)
HCl

>  <URL> (1,171)
http://www.selleckchem.com/products/Phenoxybenzamine-hydrochloride.html

>  <CAS Number> (1,171)
63-92-3

>  <ALogP> (1,171)
4.96

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8

$$$$
Roxithromycin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,172)
1172

>  <Formula> (1,172)
C41H76N2O15

>  <MolWeight> (1,172)
837.04654

>  <Item Name> (1,172)
Roxithromycin (Roxl-150)

>  <Catalog Number> (1,172)
S2506

>  <Synonyms> (1,172)
Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

>  <Target> (1,172)
Antifection

>  <Form> (1,172)
Free Base

>  <URL> (1,172)
http://www.selleckchem.com/products/Roxithromycin(Roxl-150).html

>  <CAS Number> (1,172)
80214-83-1

>  <ALogP> (1,172)
1.619

>  <HBA_Count> (1,172)
11

>  <HBD_Count> (1,172)
3

>  <Num_RotatableBonds> (1,172)
13

$$$$
Tenoxicam.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,173)
1173

>  <Formula> (1,173)
C13H11N3O4S2

>  <MolWeight> (1,173)
337.37414

>  <Item Name> (1,173)
Tenoxicam(Mobiflex)

>  <Catalog Number> (1,173)
S2512

>  <Synonyms> (1,173)
Mobiflex

>  <Target> (1,173)
COX

>  <Form> (1,173)
Free Base

>  <URL> (1,173)
http://www.selleckchem.com/products/Tenoxicam(Mobiflex).html

>  <CAS Number> (1,173)
59804-37-4

>  <ALogP> (1,173)
0.454

>  <HBA_Count> (1,173)
4

>  <HBD_Count> (1,173)
2

>  <Num_RotatableBonds> (1,173)
2

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,174)
1174

>  <Formula> (1,174)
C16H25ClN2

>  <MolWeight> (1,174)
280.8361

>  <Item Name> (1,174)
Xylometazoline HCl

>  <Catalog Number> (1,174)
S2576

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
Adrenergic Receptor

>  <Form> (1,174)
HCl

>  <URL> (1,174)
http://www.selleckchem.com/products/xylometazoline-hcl.html

>  <CAS Number> (1,174)
1218-35-5

>  <ALogP> (1,174)
3.906

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1

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1

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3

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/05111810222D

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>  <MolWeight> (1,175)
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>  <Item Name> (1,175)
Nilvadipine (ARC029)

>  <Catalog Number> (1,175)
S2721

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
Calcium Channel

>  <Form> (1,175)
Free Base

>  <URL> (1,175)
http://www.selleckchem.com/products/nilvadipine-arc029.html

>  <CAS Number> (1,175)
75530-68-6

>  <ALogP> (1,175)
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$$$$
Carbazochrome sodium sulfonate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,176)
1176

>  <Formula> (1,176)
C10H11N4NaO5S

>  <MolWeight> (1,176)
322.27291

>  <Item Name> (1,176)
Carbazochrome sodium sulfonate

>  <Catalog Number> (1,176)
S3000

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
Others

>  <Form> (1,176)
Sodium

>  <URL> (1,176)
http://www.selleckchem.com/products/carbazochrome-sodium-sulfonate.html

>  <CAS Number> (1,176)
51460-26-5

>  <ALogP> (1,176)
-3.186

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>  <HBD_Count> (1,176)
2

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2

$$$$
RELENZA (zanamivir).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,177)
1177

>  <Formula> (1,177)
C12H20N4O7

>  <MolWeight> (1,177)
332.3098

>  <Item Name> (1,177)
Zanamivir (Relenza)

>  <Catalog Number> (1,177)
S3007

>  <Synonyms> (1,177)
139110-80-8

>  <Target> (1,177)
Antifection

>  <Form> (1,177)
Free Base

>  <URL> (1,177)
http://www.selleckchem.com/products/zanamivir-relenza.html

>  <CAS Number> (1,177)
139110-80-8

>  <ALogP> (1,177)
-3.395

>  <HBA_Count> (1,177)
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>  <HBD_Count> (1,177)
6

>  <Num_RotatableBonds> (1,177)
7

$$$$
Zaltoprofen.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,178)
1178

>  <Formula> (1,178)
C17H14O3S

>  <MolWeight> (1,178)
298.35626

>  <Item Name> (1,178)
Zaltoprofen

>  <Catalog Number> (1,178)
S3008

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
COX

>  <Form> (1,178)
Free Base

>  <URL> (1,178)
http://www.selleckchem.com/products/zaltoprofen.html

>  <CAS Number> (1,178)
74711-43-6

>  <ALogP> (1,178)
3.684

>  <HBA_Count> (1,178)
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>  <HBD_Count> (1,178)
0

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2

$$$$
aspirin.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,179)
1179

>  <Formula> (1,179)
C9H8O4

>  <MolWeight> (1,179)
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>  <Item Name> (1,179)
Aspirin (Acetylsalicylic acid)

>  <Catalog Number> (1,179)
S3017

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
COX

>  <Form> (1,179)
Free Base

>  <URL> (1,179)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

>  <CAS Number> (1,179)
50-78-2

>  <ALogP> (1,179)
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3

$$$$
Niflumic acid.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,180)
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>  <Formula> (1,180)
C13H9F3N2O2

>  <MolWeight> (1,180)
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>  <Item Name> (1,180)
Niflumic acid

>  <Catalog Number> (1,180)
S3018

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
GABA Receptor

>  <Form> (1,180)
Free Base

>  <URL> (1,180)
http://www.selleckchem.com/products/niflumic-acid.html

>  <CAS Number> (1,180)
4394-00-7

>  <ALogP> (1,180)
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$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,181)
1181

>  <Formula> (1,181)
C11H6F3NO2S

>  <MolWeight> (1,181)
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SMI-4a

>  <Catalog Number> (1,181)
S8005

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
Pim

>  <Form> (1,181)
Free Base

>  <URL> (1,181)
http://www.selleckchem.com/products/smi-4a.html

>  <CAS Number> (1,181)
438190-29-5

>  <ALogP> (1,181)
2.884

>  <HBA_Count> (1,181)
2

>  <HBD_Count> (1,181)
1

>  <Num_RotatableBonds> (1,181)
2

$$$$
BIX01294 3HCl.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,182)
1182

>  <Formula> (1,182)
C28H41Cl3N6O2

>  <MolWeight> (1,182)
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>  <Item Name> (1,182)
BIX01294

>  <Catalog Number> (1,182)
S8006

>  <Synonyms> (1,182)
N/A

>  <Target> (1,182)
Methyltransferase

>  <Form> (1,182)
Trihydrochloride

>  <URL> (1,182)
http://www.selleckchem.com/products/bix-01294.html

>  <CAS Number> (1,182)
1392399-03-9

>  <ALogP> (1,182)
5.246

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>  <HBD_Count> (1,182)
1

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7

$$$$
AGENERASE (amprenavir).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,183)
1183

>  <Formula> (1,183)
C25H35N3O6S

>  <MolWeight> (1,183)
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>  <Item Name> (1,183)
Amprenavir (Agenerase)

>  <Catalog Number> (1,183)
S1639

>  <Synonyms> (1,183)
Agenerase

>  <Target> (1,183)
HIV Protease

>  <Form> (1,183)
Free Base

>  <URL> (1,183)
http://www.selleckchem.com/products/Amprenavir-(Agenerase).html

>  <CAS Number> (1,183)
161814-49-9

>  <ALogP> (1,183)
2.429

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3

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12

$$$$
PREZISTA (darunavir ethanolate).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,184)
1184

>  <Formula> (1,184)
C29H43N3O8S

>  <MolWeight> (1,184)
593.73202

>  <Item Name> (1,184)
Darunavir Ethanolate (Prezista)

>  <Catalog Number> (1,184)
S1620

>  <Synonyms> (1,184)
Prezista, TMC114

>  <Target> (1,184)
HIV Protease

>  <Form> (1,184)
Ethanolate

>  <URL> (1,184)
http://www.selleckchem.com/products/Darunavir-Ethanolate(Prezista).html

>  <CAS Number> (1,184)
635728-49-3

>  <ALogP> (1,184)
2.622

>  <HBA_Count> (1,184)
6

>  <HBD_Count> (1,184)
4

>  <Num_RotatableBonds> (1,184)
12

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,185)
1185

>  <Formula> (1,185)
C16H27ClN2O3

>  <MolWeight> (1,185)
330.85018

>  <Item Name> (1,185)
Proparacaine HCl

>  <Catalog Number> (1,185)
S1828

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
Sodium Channel

>  <Form> (1,185)
Hydrochloride

>  <URL> (1,185)
http://www.selleckchem.com/products/proparacaine-hcl.html

>  <CAS Number> (1,185)
5875-06-9

>  <ALogP> (1,185)
3.013

>  <HBA_Count> (1,185)
3

>  <HBD_Count> (1,185)
1

>  <Num_RotatableBonds> (1,185)
10

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,186)
1186

>  <Formula> (1,186)
C18H14N4O5S

>  <MolWeight> (1,186)
398.39256

>  <Item Name> (1,186)
Sulfasalazine (Azulfidine)

>  <Catalog Number> (1,186)
S1576

>  <Synonyms> (1,186)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (1,186)
COX,NF-¦ÊB

>  <Form> (1,186)
Free Base

>  <URL> (1,186)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

>  <CAS Number> (1,186)
599-79-1

>  <ALogP> (1,186)
3.463

>  <HBA_Count> (1,186)
6

>  <HBD_Count> (1,186)
2

>  <Num_RotatableBonds> (1,186)
6

$$$$
GSK2636771.cdx
csChFnd80/05111810222D

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1187

>  <Formula> (1,187)
C22H22F3N3O3

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>  <Item Name> (1,187)
GSK2636771

>  <Catalog Number> (1,187)
S8002

>  <Synonyms> (1,187)
N/A

>  <Target> (1,187)
PI3K

>  <Form> (1,187)
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>  <URL> (1,187)
http://www.selleckchem.com/products/gsk2636771.html

>  <CAS Number> (1,187)
1372540-25-4

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5

$$$$
ACY-1215.cdx
csChFnd80/05111810222D

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  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  3 10  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,192)
1192

>  <Formula> (1,192)
C18H13F3N4O2

>  <MolWeight> (1,192)
374.3166296

>  <Item Name> (1,192)
GNF-2

>  <Catalog Number> (1,192)
S2899

>  <Synonyms> (1,192)
N/A

>  <Target> (1,192)
Bcr-Abl

>  <Form> (1,192)
Free Base

>  <URL> (1,192)
http://www.selleckchem.com/products/gnf-2.html

>  <CAS Number> (1,192)
778270-11-4

>  <ALogP> (1,192)
5.209

>  <HBA_Count> (1,192)
4

>  <HBD_Count> (1,192)
2

>  <Num_RotatableBonds> (1,192)
6

$$$$
PQ 401.cdx
csChFnd80/05111810222D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,193)
1193

>  <Formula> (1,193)
C18H16ClN3O2

>  <MolWeight> (1,193)
341.79154

>  <Item Name> (1,193)
PQ 401

>  <Catalog Number> (1,193)
S8003

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
IGF-1R

>  <Form> (1,193)
Free Base

>  <URL> (1,193)
http://www.selleckchem.com/products/pq-401.html

>  <CAS Number> (1,193)
196868-63-0

>  <ALogP> (1,193)
3.639

>  <HBA_Count> (1,193)
3

>  <HBD_Count> (1,193)
2

>  <Num_RotatableBonds> (1,193)
3

$$$$
Tenovin-1.cdx
csChFnd80/05111810222D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2873    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 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
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
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 22 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,194)
1194

>  <Formula> (1,194)
C20H23N3O2S

>  <MolWeight> (1,194)
369.48052

>  <Item Name> (1,194)
Tenovin-1

>  <Catalog Number> (1,194)
S8000

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
p53

>  <Form> (1,194)
Free Base

>  <URL> (1,194)
http://www.selleckchem.com/products/tenovin-1.html

>  <CAS Number> (1,194)
380315-80-0

>  <ALogP> (1,194)
4.287

>  <HBA_Count> (1,194)
2

>  <HBD_Count> (1,194)
3

>  <Num_RotatableBonds> (1,194)
6

$$$$
Pifithrin-¦Á.cdx
csChFnd80/05111810222D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.8000    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
    3.7564    0.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3852    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    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  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  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,195)
1195

>  <Formula> (1,195)
C16H19BrN2OS

>  <MolWeight> (1,195)
367.30386

>  <Item Name> (1,195)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Catalog Number> (1,195)
S2929

>  <Synonyms> (1,195)
N/A

>  <Target> (1,195)
p53

>  <Form> (1,195)
HBr

>  <URL> (1,195)
http://www.selleckchem.com/products/pifithrin-alpha.html

>  <CAS Number> (1,195)
63208-82-2

>  <ALogP> (1,195)
3.993

>  <HBA_Count> (1,195)
1

>  <HBD_Count> (1,195)
0

>  <Num_RotatableBonds> (1,195)
3

$$$$
CGS-21680 hydrochloride.cdx
csChFnd80/05111810222D

 37 39  0  0  0  0  0  0  0  0999 V2000
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    7.6095    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0344    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 14 35  1  6  0  0  0
 15 36  1  6  0  0  0
M  END
>  <Mol_ID> (1,196)
1196

>  <Formula> (1,196)
C23H30ClN7O6

>  <MolWeight> (1,196)
535.9806

>  <Item Name> (1,196)
CGS 21680 HCl

>  <Catalog Number> (1,196)
S2153

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
5-alpha Reductase

>  <Form> (1,196)
Hydrochloride

>  <URL> (1,196)
http://www.selleckchem.com/products/CGS-21680-hydrochloride.html

>  <CAS Number> (1,196)
124431-80-7

>  <ALogP> (1,196)
0.911

>  <HBA_Count> (1,196)
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>  <HBD_Count> (1,196)
5

>  <Num_RotatableBonds> (1,196)
10

$$$$
Epiandrosterone.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,197)
1197

>  <Formula> (1,197)
C19H30O2

>  <MolWeight> (1,197)
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>  <Item Name> (1,197)
Epiandrosterone (3¦Â-androsterone)

>  <Catalog Number> (1,197)
S2832

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
Estrogen/progestogen Receptor

>  <Form> (1,197)
Free Base

>  <URL> (1,197)
http://www.selleckchem.com/products/epiandrosterone-3beta-androsterone.html

>  <CAS Number> (1,197)
481-29-8

>  <ALogP> (1,197)
3.588

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0

$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,198)
1198

>  <Formula> (1,198)
C20H24ClN5O2

>  <MolWeight> (1,198)
401.88986

>  <Item Name> (1,198)
Cathepsin Inhibitor 1

>  <Catalog Number> (1,198)
S2847

>  <Synonyms> (1,198)
N/A

>  <Target> (1,198)
Cysteine Protease

>  <Form> (1,198)
Free Base

>  <URL> (1,198)
http://www.selleckchem.com/products/cathepsin-Inhibitor-1.html

>  <CAS Number> (1,198)
225120-65-0

>  <ALogP> (1,198)
3.303

>  <HBA_Count> (1,198)
3

>  <HBD_Count> (1,198)
2

>  <Num_RotatableBonds> (1,198)
7

$$$$

csChFnd80/05111810222D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,199)
1199

>  <Formula> (1,199)
C22H23ClKN6O

>  <MolWeight> (1,199)
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>  <Item Name> (1,199)
Losartan potassium

>  <Catalog Number> (1,199)
S1359

>  <Synonyms> (1,199)
Cozaar

>  <Target> (1,199)
RAAS

>  <Form> (1,199)
Potassium salt

>  <URL> (1,199)
http://www.selleckchem.com/products/losartan-potassium.html

>  <CAS Number> (1,199)
124750-99-8

>  <ALogP> (1,199)
4.241

>  <HBA_Count> (1,199)
4

>  <HBD_Count> (1,199)
2

>  <Num_RotatableBonds> (1,199)
8

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/05111810222D

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1200

>  <Formula> (1,200)
C19H22F2N4O3

>  <MolWeight> (1,200)
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>  <Item Name> (1,200)
Sparfloxacin

>  <Catalog Number> (1,200)
S1884

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
Antifection

>  <Form> (1,200)
Free Base

>  <URL> (1,200)
http://www.selleckchem.com/products/sparfloxacin.html

>  <CAS Number> (1,200)
110871-86-8

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$$$$
Tolnaftate.cdx
csChFnd80/05111810222D

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EGFR

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aicar.cdx
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Potassium Channel

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Fumarate

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$$$$
Pergolide mesylate salt.cdx
csChFnd80/05111810222D

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Pergolide mesylate

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>  <Synonyms> (1,211)
N/A

>  <Target> (1,211)
Dopamine Receptor

>  <Form> (1,211)
Mesylate

>  <URL> (1,211)
http://www.selleckchem.com/products/Pergolide-mesylate.html

>  <CAS Number> (1,211)
66104-23-2

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$$$$
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csChFnd80/05111810222D

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$$$$
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csChFnd80/05111810222D

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GW 0742.cdx
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FLT3

>  <Form> (1,218)
Free Base

>  <URL> (1,218)
http://www.selleckchem.com/products/tcs-359.html

>  <CAS Number> (1,218)
301305-73-7

>  <ALogP> (1,218)
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$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/05111810222D

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M  END
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1219

>  <Formula> (1,219)
C32H30FN3O10

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>  <Item Name> (1,219)
Cabozantinib malate

>  <Catalog Number> (1,219)
S4001

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
VEGFR

>  <Form> (1,219)
Malate

>  <URL> (1,219)
http://www.selleckchem.com/products/cabozantinib-malate.html

>  <CAS Number> (1,219)
1140909-48-3

>  <ALogP> (1,219)
3.331

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3

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11

$$$$
PF-04708671.cdx
csChFnd80/05111810222D

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>  <Catalog Number> (1,220)
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PF-04708671

>  <Target> (1,220)
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>  <URL> (1,220)
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>  <CAS Number> (1,220)
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5

$$$$
PF-04981517.cdx
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Ampiroxicam

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N/A

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COX

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Free Base

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

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99464-64-9

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8

$$$$
Lithocholic acid.cdx
csChFnd80/05111810222D

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1227

>  <Formula> (1,227)
C24H40O3

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Lithocholic acid

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S4003

>  <Synonyms> (1,227)
N/A

>  <Target> (1,227)
FXR

>  <Form> (1,227)
Free Base

>  <URL> (1,227)
http://www.selleckchem.com/products/lithocholic-acid.html

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434-13-9

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4

$$$$
Mirabegron.cdx
csChFnd80/05111810222D

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C21H24N4O2S

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Mirabegron (YM178)

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N/A

>  <Target> (1,228)
Adrenergic Receptor

>  <Form> (1,228)
Free Base

>  <URL> (1,228)
http://www.selleckchem.com/products/mirabegron-ym178.html

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223673-61-8

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$$$$
NSC23766.cdx
csChFnd80/05111810222D

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NSC 23766

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N/A

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Rac

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HCl

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$$$$
Allylthiourea.cdx
csChFnd80/05111810222D

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>  <Formula> (1,230)
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N/A

>  <Target> (1,230)
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$$$$
Hyoscyamine (L).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,235)
1235

>  <Formula> (1,235)
C23H26ClN7O3

>  <MolWeight> (1,235)
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Avanafil

>  <Catalog Number> (1,235)
S4019

>  <Synonyms> (1,235)
N/A

>  <Target> (1,235)
PDE

>  <Form> (1,235)
Free Base

>  <URL> (1,235)
http://www.selleckchem.com/products/avanafil.html

>  <CAS Number> (1,235)
330784-47-9

>  <ALogP> (1,235)
2.165

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>  <HBD_Count> (1,235)
3

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9

$$$$
N-Methyl-D-aspartic acid£¨NMDA£©.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,236)
1236

>  <Formula> (1,236)
C5H9NO4

>  <MolWeight> (1,236)
147.12926

>  <Item Name> (1,236)
NMDA (N-Methyl-D-aspartic acid)

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S7072

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N/A

>  <Target> (1,236)
GluR

>  <Form> (1,236)
Free Base

>  <URL> (1,236)
http://www.selleckchem.com/products/nmda-n-methyl-d-aspartic-acid.html

>  <CAS Number> (1,236)
6384-92-5

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-3.574

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1

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4

$$$$
BENEMID (probenecid).cdx
csChFnd80/05111810222D

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    6.0411    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6742    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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> (1,237)
1237

>  <Formula> (1,237)
C13H19NO4S

>  <MolWeight> (1,237)
285.35926

>  <Item Name> (1,237)
Probenecid (Benemid)

>  <Catalog Number> (1,237)
S4022

>  <Synonyms> (1,237)
Probalan

>  <Target> (1,237)
TRPV

>  <Form> (1,237)
Free Base

>  <URL> (1,237)
http://www.selleckchem.com/products/probenecid-benemid.html

>  <CAS Number> (1,237)
57-66-9

>  <ALogP> (1,237)
2.321

>  <HBA_Count> (1,237)
3

>  <HBD_Count> (1,237)
0

>  <Num_RotatableBonds> (1,237)
7

$$$$
procaine hydrochloride.cdx
csChFnd80/05111810222D

 18 17  0  0  0  0  0  0  0  0999 V2000
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   10.9117    5.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,238)
1238

>  <Formula> (1,238)
C13H21ClN2O2

>  <MolWeight> (1,238)
272.77104

>  <Item Name> (1,238)
Procaine (Novocaine) HCl

>  <Catalog Number> (1,238)
S4023

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
Sodium Channel

>  <Form> (1,238)
HCl

>  <URL> (1,238)
http://www.selleckchem.com/products/procaine-novocaine-hcl.html

>  <CAS Number> (1,238)
51-05-8

>  <ALogP> (1,238)
2.157

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2

>  <HBD_Count> (1,238)
1

>  <Num_RotatableBonds> (1,238)
7

$$$$
Sodium picosulfate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,239)
1239

>  <Formula> (1,239)
C18H13NNa2O8S2

>  <MolWeight> (1,239)
481.40726

>  <Item Name> (1,239)
Sodium Picosulfate

>  <Catalog Number> (1,239)
S4020

>  <Synonyms> (1,239)
Sodium Picosulphate

>  <Target> (1,239)
Others

>  <Form> (1,239)
Sodium Salt

>  <URL> (1,239)
http://www.selleckchem.com/products/sodium-picosulfate.html

>  <CAS Number> (1,239)
10040-45-6

>  <ALogP> (1,239)
-1.604

>  <HBA_Count> (1,239)
3

>  <HBD_Count> (1,239)
0

>  <Num_RotatableBonds> (1,239)
7

$$$$
Tolcapone.cdx
csChFnd80/05111810222D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,240)
1240

>  <Formula> (1,240)
C14H11NO5

>  <MolWeight> (1,240)
273.24084

>  <Item Name> (1,240)
Tolcapone

>  <Catalog Number> (1,240)
S4021

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
Transferase

>  <Form> (1,240)
Free Base

>  <URL> (1,240)
http://www.selleckchem.com/products/tolcapone.html

>  <CAS Number> (1,240)
134308-13-7

>  <ALogP> (1,240)
3.13

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2

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3

$$$$
JNK-IN-8.cdx
csChFnd80/05111810222D

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csChFnd80/05111810222D

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$$$$
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csChFnd80/05111810222D

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C27H24N2O9

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Lipase

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$$$$
Nabumetone.cdx
csChFnd80/05111810222D

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Nabumetone

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Arthaxan, Relafen

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COX

>  <Form> (1,247)
Free Base

>  <URL> (1,247)
http://www.selleckchem.com/products/nabumetone.html

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42924-53-8

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$$$$
sertraline hydrochloride.cdx
csChFnd80/05111810222D

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Sertraline HCl

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S4053

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N/A

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5-HT Receptor

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HCl

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http://www.selleckchem.com/products/sertraline-hcl.html

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$$$$
ABT-199.cdx
csChFnd80/05111810222D

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Venetoclax (ABT-199, GDC-0199)

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>  <Synonyms> (1,249)
N/A

>  <Target> (1,249)
Bcl-2

>  <Form> (1,249)
Free Base

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http://www.selleckchem.com/products/abt-199.html

>  <CAS Number> (1,249)
1257044-40-8

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$$$$
Birinapant (TL32711).cdx
csChFnd80/05111810222D

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C42H56F2N8O6

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Birinapant (TL32711)

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S7015

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
Caspase

>  <Form> (1,250)
Free Base

>  <URL> (1,250)
http://www.selleckchem.com/products/birinapant-tl32711.html

>  <CAS Number> (1,250)
1260251-31-7

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15

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/05111810222D

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>  <MolWeight> (1,251)
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>  <Item Name> (1,251)
IWR-1-endo

>  <Catalog Number> (1,251)
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>  <Target> (1,251)
Wnt/beta-catenin

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>  <URL> (1,251)
http://www.selleckchem.com/products/iwr-1-endo.html

>  <CAS Number> (1,251)
1127442-82-3

>  <ALogP> (1,251)
3.075

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3

$$$$
EPZ-5676.cdx
csChFnd80/05111810222D

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$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/05111810222D

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Proteasome

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$$$$
VX661.cdx
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>  <Target> (1,255)
CFTR

>  <Form> (1,255)
Free Base

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methyclothiazide.cdx
csChFnd80/05111810222D

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>  <Formula> (1,256)
C9H11Cl2N3O4S2

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360.23734

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Methyclothiazide

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S4057

>  <Synonyms> (1,256)
N/A

>  <Target> (1,256)
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>  <Form> (1,256)
Free Base

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135-07-9

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2

$$$$
retapamulin.cdx
csChFnd80/05111810222D

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1257

>  <Formula> (1,257)
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>  <MolWeight> (1,257)
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>  <Item Name> (1,257)
Retapamulin

>  <Catalog Number> (1,257)
S4056

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
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>  <Form> (1,257)
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>  <URL> (1,257)
http://www.selleckchem.com/products/retapamulin.html

>  <CAS Number> (1,257)
224452-66-8

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$$$$
ronidazole.cdx
csChFnd80/05111810222D

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M  END
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>  <Formula> (1,258)
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Ronidazole

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S4062

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>  <Form> (1,258)
Free Base

>  <URL> (1,258)
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7681-76-7

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$$$$
ropivacaine hydrochloride.cdx
csChFnd80/05111810222D

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1259

>  <Formula> (1,259)
C17H27ClN2O

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Ropivacaine HCl

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S4058

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N/A

>  <Target> (1,259)
Sodium Channel

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HCl

>  <URL> (1,259)
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>  <CAS Number> (1,259)
98717-15-8

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$$$$
Vitamin D3.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,260)
1260

>  <Formula> (1,260)
C27H44O

>  <MolWeight> (1,260)
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>  <Item Name> (1,260)
Vitamin D3 (Cholecalciferol)

>  <Catalog Number> (1,260)
S4063

>  <Synonyms> (1,260)
N/A

>  <Target> (1,260)
Vitamin

>  <Form> (1,260)
Free Base

>  <URL> (1,260)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

>  <CAS Number> (1,260)
67-97-0

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$$$$
Empagliflozin (BI10773).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,261)
1261

>  <Formula> (1,261)
C23H27ClO7

>  <MolWeight> (1,261)
450.90928

>  <Item Name> (1,261)
Empagliflozin (BI10773)

>  <Catalog Number> (1,261)
S8022

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
SGLT

>  <Form> (1,261)
Free Base

>  <URL> (1,261)
http://www.selleckchem.com/products/empagliflozin-bi10773.html

>  <CAS Number> (1,261)
864070-44-0

>  <ALogP> (1,261)
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>  <HBD_Count> (1,261)
4

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6

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/05111810222D

 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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M  END
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1262

>  <Formula> (1,262)
C21H23N2NaO6S

>  <MolWeight> (1,262)
454.47189

>  <Item Name> (1,262)
Nafcillin Sodium

>  <Catalog Number> (1,262)
S4042

>  <Synonyms> (1,262)
N/A

>  <Target> (1,262)
Antifection

>  <Form> (1,262)
sodium Salt

>  <URL> (1,262)
http://www.selleckchem.com/products/nafcillin-sodium.html

>  <CAS Number> (1,262)
7177-50-6

>  <ALogP> (1,262)
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>  <HBD_Count> (1,262)
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$$$$
norethindrone.cdx
csChFnd80/05111810222D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,263)
1263

>  <Formula> (1,263)
C20H26O2

>  <MolWeight> (1,263)
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>  <Item Name> (1,263)
Norethindrone (Norethisterone)

>  <Catalog Number> (1,263)
S4040

>  <Synonyms> (1,263)
N/A

>  <Target> (1,263)
Others

>  <Form> (1,263)
Free Base

>  <URL> (1,263)
http://www.selleckchem.com/products/norethindrone-norethisterone.html

>  <CAS Number> (1,263)
68-22-4

>  <ALogP> (1,263)
4.315

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0

$$$$
olsalazine sodium.cdx
csChFnd80/05111810222D

 24 23  0  0  0  0  0  0  0  0999 V2000
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    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
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  9 10  2  0  0  0  0
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 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> (1,264)
1264

>  <Formula> (1,264)
C14H8N2Na2O6

>  <MolWeight> (1,264)
346.20266

>  <Item Name> (1,264)
Olsalazine Sodium

>  <Catalog Number> (1,264)
S4041

>  <Synonyms> (1,264)
N/A

>  <Target> (1,264)
Antifection

>  <Form> (1,264)
Disodium Salt

>  <URL> (1,264)
http://www.selleckchem.com/products/olsalazine-sodium.html

>  <CAS Number> (1,264)
6054-98-4

>  <ALogP> (1,264)
0.026

>  <HBA_Count> (1,264)
2

>  <HBD_Count> (1,264)
2

>  <Num_RotatableBonds> (1,264)
4

$$$$
Tetrahydrozoline hydrochloride.cdx
csChFnd80/05111810222D

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    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
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    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
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 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> (1,265)
1265

>  <Formula> (1,265)
C13H17ClN2

>  <MolWeight> (1,265)
236.74048

>  <Item Name> (1,265)
Tetrahydrozoline HCl

>  <Catalog Number> (1,265)
S4043

>  <Synonyms> (1,265)
N/A

>  <Target> (1,265)
Adrenergic Receptor

>  <Form> (1,265)
hydrochloride

>  <URL> (1,265)
http://www.selleckchem.com/products/tetrahydrozoline-hcl.html

>  <CAS Number> (1,265)
522-48-5

>  <ALogP> (1,265)
2.567

>  <HBA_Count> (1,265)
1

>  <HBD_Count> (1,265)
1

>  <Num_RotatableBonds> (1,265)
1

$$$$
Toltrazuril.cdx
csChFnd80/05111810222D

 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
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   15.2492    3.3124    0.0000 F   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> (1,266)
1266

>  <Formula> (1,266)
C18H14F3N3O4S

>  <MolWeight> (1,266)
425.3816696

>  <Item Name> (1,266)
Toltrazuril

>  <Catalog Number> (1,266)
S4044

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
Antifection

>  <Form> (1,266)
Free Base

>  <URL> (1,266)
http://www.selleckchem.com/products/toltrazuril.html

>  <CAS Number> (1,266)
69004-03-1

>  <ALogP> (1,266)
6.052

>  <HBA_Count> (1,266)
4

>  <HBD_Count> (1,266)
1

>  <Num_RotatableBonds> (1,266)
5

$$$$
Dibucaine HCL.cdx
csChFnd80/05111810222D

 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
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
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  9 13  1  0  0  0  0
 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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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 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> (1,267)
1267

>  <Formula> (1,267)
C20H30ClN3O2

>  <MolWeight> (1,267)
379.9241

>  <Item Name> (1,267)
Dibucaine (Cinchocaine) HCl

>  <Catalog Number> (1,267)
S4038

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
Sodium Channel

>  <Form> (1,267)
hydrochloride

>  <URL> (1,267)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

>  <CAS Number> (1,267)
61-12-1

>  <ALogP> (1,267)
4.294

>  <HBA_Count> (1,267)
3

>  <HBD_Count> (1,267)
1

>  <Num_RotatableBonds> (1,267)
10

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/05111810222D

 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
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    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
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    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    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
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 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> (1,268)
1268

>  <Formula> (1,268)
C21H27NO4S

>  <MolWeight> (1,268)
389.50838

>  <Item Name> (1,268)
Diphemanil Methylsulfate

>  <Catalog Number> (1,268)
S4034

>  <Synonyms> (1,268)
N/A

>  <Target> (1,268)
AChR

>  <Form> (1,268)
Methylsulfate

>  <URL> (1,268)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

>  <CAS Number> (1,268)
62-97-5

>  <ALogP> (1,268)
0.038

>  <HBA_Count> (1,268)
1

>  <HBD_Count> (1,268)
0

>  <Num_RotatableBonds> (1,268)
3

$$$$
Doxapram HCl.cdx
csChFnd80/05111810222D

 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
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    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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C24H33ClN2O3

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Doxapram HCl

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S4037

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
Potassium Channel

>  <Form> (1,269)
HCl

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>  <CAS Number> (1,269)
7081-53-0

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$$$$
Vitamin D2.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,270)
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>  <Formula> (1,270)
C28H44O

>  <MolWeight> (1,270)
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>  <Item Name> (1,270)
Vitamin D2 (Ergocalciferol)

>  <Catalog Number> (1,270)
S4035

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
DNA/RNA Synthesis

>  <Form> (1,270)
Free Base

>  <URL> (1,270)
http://www.selleckchem.com/products/vitamin-d2-ergocalciferol.html

>  <CAS Number> (1,270)
50-14-6

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5

$$$$
(+)-JQ1.cdx
csChFnd80/05111810222D

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C23H25ClN4O2S

>  <MolWeight> (1,271)
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(+)-JQ1

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S7110

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N/A

>  <Target> (1,271)
BET

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Free Base

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http://www.selleckchem.com/products/jq1.html

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1268524-70-4

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5

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,272)
1272

>  <Formula> (1,272)
C20H31NO6

>  <MolWeight> (1,272)
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>  <Item Name> (1,272)
Desvenlafaxine Succinate

>  <Catalog Number> (1,272)
S4112

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
5-HT Receptor

>  <Form> (1,272)
Succinate

>  <URL> (1,272)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

>  <CAS Number> (1,272)
386750-22-7

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$$$$
Dicloxacillin sodium.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,273)
1273

>  <Formula> (1,273)
C19H18Cl2N3NaO6S

>  <MolWeight> (1,273)
510.32349

>  <Item Name> (1,273)
Dicloxacillin Sodium

>  <Catalog Number> (1,273)
S4111

>  <Synonyms> (1,273)
Diclocil

>  <Target> (1,273)
Antifection

>  <Form> (1,273)
Sodium Salt

>  <URL> (1,273)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

>  <CAS Number> (1,273)
13412-64-1

>  <ALogP> (1,273)
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$$$$
Estradiol benzoate.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,274)
1274

>  <Formula> (1,274)
C25H28O3

>  <MolWeight> (1,274)
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>  <Item Name> (1,274)
Estradiol Benzoate

>  <Catalog Number> (1,274)
S4110

>  <Synonyms> (1,274)
N/A

>  <Target> (1,274)
Estrogen/progestogen Receptor

>  <Form> (1,274)
Free Base

>  <URL> (1,274)
http://www.selleckchem.com/products/estradiol-benzoate.html

>  <CAS Number> (1,274)
50-50-0

>  <ALogP> (1,274)
5.512

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>  <HBD_Count> (1,274)
1

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3

$$$$
GSK J4 HCL.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,275)
1275

>  <Formula> (1,275)
C24H28ClN5O2

>  <MolWeight> (1,275)
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>  <Item Name> (1,275)
GSK J4 HCl

>  <Catalog Number> (1,275)
S7070

>  <Synonyms> (1,275)
N/A

>  <Target> (1,275)
Histone Demethylase

>  <Form> (1,275)
Hydrochloride

>  <URL> (1,275)
http://www.selleckchem.com/products/gsk-j4-hcl.html

>  <CAS Number> (1,275)
1373423-53-0(free base)

>  <ALogP> (1,275)
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8

$$$$
STATTIC.cdx
csChFnd80/05111810222D

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>  <Formula> (1,276)
C8H5NO4S

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211.1946

>  <Item Name> (1,276)
Stattic

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S7024

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N/A

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STAT

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Free Base

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

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19983-44-9

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$$$$
Tariquidar.cdx
csChFnd80/05111810222D

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csChFnd80/05111810222D

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$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/05111810222D

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Tubastatin A

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HDAC

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$$$$
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csChFnd80/05111810222D

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PAS Sodium

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csChFnd80/05111810222D

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csChFnd80/05111810222D

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    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
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    4.8413    4.1903    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    9.0830    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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  1  7  1  0  0  0  0
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,282)
1282

>  <Formula> (1,282)
C22H19NO4

>  <MolWeight> (1,282)
361.39056

>  <Item Name> (1,282)
Bisacodyl

>  <Catalog Number> (1,282)
S4047

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
Others

>  <Form> (1,282)
Free Base

>  <URL> (1,282)
http://www.selleckchem.com/products/bisacodyl.html

>  <CAS Number> (1,282)
30652-11-0

>  <ALogP> (1,282)
3.691

>  <HBA_Count> (1,282)
5

>  <HBD_Count> (1,282)
0

>  <Num_RotatableBonds> (1,282)
7

$$$$
Carbimazole.cdx
csChFnd80/05111810222D

 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> (1,283)
1283

>  <Formula> (1,283)
C7H10N2O2S

>  <MolWeight> (1,283)
186.2315

>  <Item Name> (1,283)
Carbimazole

>  <Catalog Number> (1,283)
S4048

>  <Synonyms> (1,283)
N/A

>  <Target> (1,283)
Others

>  <Form> (1,283)
Free Base

>  <URL> (1,283)
http://www.selleckchem.com/products/carbimazole.html

>  <CAS Number> (1,283)
22232-54-8

>  <ALogP> (1,283)
1.202

>  <HBA_Count> (1,283)
2

>  <HBD_Count> (1,283)
0

>  <Num_RotatableBonds> (1,283)
2

$$$$
Decamethonium bromide.cdx
csChFnd80/05111810222D

 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
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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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    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
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   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
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 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> (1,284)
1284

>  <Formula> (1,284)
C16H38Br2N2

>  <MolWeight> (1,284)
418.29432

>  <Item Name> (1,284)
Decamethonium Bromide

>  <Catalog Number> (1,284)
S4072

>  <Synonyms> (1,284)
Syncurine

>  <Target> (1,284)
AChR

>  <Form> (1,284)
Bromide

>  <URL> (1,284)
http://www.selleckchem.com/products/decamethonium-bromide.html

>  <CAS Number> (1,284)
541-22-0

>  <ALogP> (1,284)
-3.707

>  <HBA_Count> (1,284)
0

>  <HBD_Count> (1,284)
0

>  <Num_RotatableBonds> (1,284)
11

$$$$
Estradiol cypionate.cdx
csChFnd80/05111810222D

 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
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   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1973    8.1320    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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 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
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,285)
1285

>  <Formula> (1,285)
C26H36O3

>  <MolWeight> (1,285)
396.56224

>  <Item Name> (1,285)
Estradiol Cypionate

>  <Catalog Number> (1,285)
S4046

>  <Synonyms> (1,285)
N/A

>  <Target> (1,285)
Estrogen/progestogen Receptor

>  <Form> (1,285)
Free Base

>  <URL> (1,285)
http://www.selleckchem.com/products/estradiol-cypionate.html

>  <CAS Number> (1,285)
313-06-4

>  <ALogP> (1,285)
6.589

>  <HBA_Count> (1,285)
2

>  <HBD_Count> (1,285)
1

>  <Num_RotatableBonds> (1,285)
5

$$$$
Griseofulvin.cdx
csChFnd80/05111810222D

 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
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    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
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   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
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 14  8  1  0  0  0  0
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 10 23  1  1  0  0  0
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  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (1,286)
1286

>  <Formula> (1,286)
C17H17ClO6

>  <MolWeight> (1,286)
352.76628

>  <Item Name> (1,286)
Griseofulvin

>  <Catalog Number> (1,286)
S4071

>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
Microtubule Associated

>  <Form> (1,286)
Free Base

>  <URL> (1,286)
http://www.selleckchem.com/products/griseofulvin.html

>  <CAS Number> (1,286)
126-07-8

>  <ALogP> (1,286)
2.495

>  <HBA_Count> (1,286)
6

>  <HBD_Count> (1,286)
0

>  <Num_RotatableBonds> (1,286)
3

$$$$
Guanidine HCl.cdx
csChFnd80/05111810222D

  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
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  2  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,287)
1287

>  <Formula> (1,287)
CH6ClN3

>  <MolWeight> (1,287)
95.53144

>  <Item Name> (1,287)
Guanidine (Aminoformamidine) HCl

>  <Catalog Number> (1,287)
S4070

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
Others

>  <Form> (1,287)
Hydrochloride

>  <URL> (1,287)
http://www.selleckchem.com/products/guanidine-aminoformamidine-hcl.html

>  <CAS Number> (1,287)
50-01-1

>  <ALogP> (1,287)
-0.606

>  <HBA_Count> (1,287)
0

>  <HBD_Count> (1,287)
2

>  <Num_RotatableBonds> (1,287)
0

$$$$
Mefenamic acid.cdx
csChFnd80/05111810222D

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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 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,288)
1288

>  <Formula> (1,288)
C15H15NO2

>  <MolWeight> (1,288)
241.2851

>  <Item Name> (1,288)
Mefenamic Acid

>  <Catalog Number> (1,288)
S4078

>  <Synonyms> (1,288)
N/A

>  <Target> (1,288)
COX

>  <Form> (1,288)
Free Base

>  <URL> (1,288)
http://www.selleckchem.com/products/mefenamic-acid.html

>  <CAS Number> (1,288)
61-68-7

>  <ALogP> (1,288)
3.982

>  <HBA_Count> (1,288)
1

>  <HBD_Count> (1,288)
1

>  <Num_RotatableBonds> (1,288)
3

$$$$
Mequinol.cdx
csChFnd80/05111810222D

  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
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    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
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,289)
1289

>  <Formula> (1,289)
C7H8O2

>  <MolWeight> (1,289)
124.13722

>  <Item Name> (1,289)
Mequinol

>  <Catalog Number> (1,289)
S4077

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
Others

>  <Form> (1,289)
Free Base

>  <URL> (1,289)
http://www.selleckchem.com/products/mequinol.html

>  <CAS Number> (1,289)
150-76-5

>  <ALogP> (1,289)
1.571

>  <HBA_Count> (1,289)
1

>  <HBD_Count> (1,289)
1

>  <Num_RotatableBonds> (1,289)
1

$$$$
Propranolol HCl.cdx
csChFnd80/05111810222D

 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
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
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    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
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M  END
>  <Mol_ID> (1,290)
1290

>  <Formula> (1,290)
C16H22ClNO2

>  <MolWeight> (1,290)
295.80438

>  <Item Name> (1,290)
Propranolol HCl

>  <Catalog Number> (1,290)
S4076

>  <Synonyms> (1,290)
N/A

>  <Target> (1,290)
Adrenergic Receptor

>  <Form> (1,290)
Hydrochloride

>  <URL> (1,290)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (1,290)
318-98-9

>  <ALogP> (1,290)
2.922

>  <HBA_Count> (1,290)
1

>  <HBD_Count> (1,290)
2

>  <Num_RotatableBonds> (1,290)
6

$$$$
Sodium nitrite.cdx
csChFnd80/05111810222D

  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
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
M  END
>  <Mol_ID> (1,291)
1291

>  <Formula> (1,291)
NNaO2

>  <MolWeight> (1,291)
68.99527

>  <Item Name> (1,291)
Sodium Nitrite

>  <Catalog Number> (1,291)
S4074

>  <Synonyms> (1,291)
N/A

>  <Target> (1,291)
Others

>  <Form> (1,291)
Sodium Salt

>  <URL> (1,291)
http://www.selleckchem.com/products/sodium-nitrite.html

>  <CAS Number> (1,291)
7632-00-0

>  <ALogP> (1,291)
2.104

>  <HBA_Count> (1,291)
1

>  <HBD_Count> (1,291)
0

>  <Num_RotatableBonds> (1,291)
0

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/05111810222D

 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
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   10.5841    3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,292)
1292

>  <Formula> (1,292)
C14H25ClN6O5

>  <MolWeight> (1,292)
392.8385

>  <Item Name> (1,292)
Valganciclovir Hydrochloride

>  <Catalog Number> (1,292)
S4050

>  <Synonyms> (1,292)
N/A

>  <Target> (1,292)
Antifection

>  <Form> (1,292)
Hydrochloride

>  <URL> (1,292)
http://www.selleckchem.com/products/valganciclovir-hcl.html

>  <CAS Number> (1,292)
175865-59-5

>  <ALogP> (1,292)
-1.444

>  <HBA_Count> (1,292)
6

>  <HBD_Count> (1,292)
4

>  <Num_RotatableBonds> (1,292)
9

$$$$
Escitalopram oxalate.cdx
csChFnd80/05111810222D

 30 31  0  0  0  0  0  0  0  0999 V2000
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Escitalopram Oxalate

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S-(+)-Citalopram Oxalate

>  <Target> (1,293)
5-HT Receptor

>  <Form> (1,293)
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>  <URL> (1,293)
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$$$$
Guanabenz acetate.cdx
csChFnd80/05111810222D

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Guanabenz (WY-8678) Acetate

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S4065

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N/A

>  <Target> (1,294)
Adrenergic Receptor

>  <Form> (1,294)
Acetate

>  <URL> (1,294)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (1,294)
23256-50-0

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$$$$
GW2580.cdx
csChFnd80/05111810222D

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N/A

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CSF-1R

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http://www.selleckchem.com/products/gw2580.html

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870483-87-7

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7

$$$$
tinidazole.cdx
csChFnd80/05111810222D

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Tinidazole

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S4068

>  <Synonyms> (1,296)
N/A

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Antifection

>  <Form> (1,296)
Free Base

>  <URL> (1,296)
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>  <CAS Number> (1,296)
19387-91-8

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5

$$$$
Ticagrelor.cdx
csChFnd80/05111810222D

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>  <Formula> (1,297)
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Ticagrelor

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AZD6140

>  <Target> (1,297)
P2 Receptor

>  <Form> (1,297)
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>  <URL> (1,297)
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>  <CAS Number> (1,297)
274693-27-5

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$$$$
DYRENIUM (triamterene).cdx
csChFnd80/05111810222D

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  8 13  1  0  0  0  0
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 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> (1,298)
1298

>  <Formula> (1,298)
C12H11N7

>  <MolWeight> (1,298)
253.26264

>  <Item Name> (1,298)
Triamterene

>  <Catalog Number> (1,298)
S4080

>  <Synonyms> (1,298)
N/A

>  <Target> (1,298)
Sodium Channel

>  <Form> (1,298)
Free Base

>  <URL> (1,298)
http://www.selleckchem.com/products/triamterene.html

>  <CAS Number> (1,298)
396-01-0

>  <ALogP> (1,298)
1.017

>  <HBA_Count> (1,298)
4

>  <HBD_Count> (1,298)
3

>  <Num_RotatableBonds> (1,298)
1

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/05111810222D

 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
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    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
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 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,299)
1299

>  <Formula> (1,299)
C10H26Cl2N2O2

>  <MolWeight> (1,299)
277.23164

>  <Item Name> (1,299)
Ethambutol 2HCl

>  <Catalog Number> (1,299)
S4004

>  <Synonyms> (1,299)
N/A

>  <Target> (1,299)
Antifection

>  <Form> (1,299)
Dihydrochloride

>  <URL> (1,299)
http://www.selleckchem.com/products/ethambutol-hcl.html

>  <CAS Number> (1,299)
1070-11-7

>  <ALogP> (1,299)
0.874

>  <HBA_Count> (1,299)
0

>  <HBD_Count> (1,299)
4

>  <Num_RotatableBonds> (1,299)
9

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/05111810222D

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    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
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    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
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    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
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    8.7039    3.4927    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
  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
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  9 13  1  6  0  0  0
  2 14  1  1  0  0  0
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 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> (1,300)
1300

>  <Formula> (1,300)
C17H24BrNO3

>  <MolWeight> (1,300)
370.28136

>  <Item Name> (1,300)
Homatropine Methylbromide

>  <Catalog Number> (1,300)
S4024

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
AChR

>  <Form> (1,300)
quaternary-N bromide salt

>  <URL> (1,300)
http://www.selleckchem.com/products/homatropine-methylbromide.html

>  <CAS Number> (1,300)
80-49-9

>  <ALogP> (1,300)
-2.076

>  <HBA_Count> (1,300)
2

>  <HBD_Count> (1,300)
1

>  <Num_RotatableBonds> (1,300)
4

$$$$
Homatropine bromide.cdx
csChFnd80/05111810222D

 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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
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 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,301)
1301

>  <Formula> (1,301)
C16H22BrNO3

>  <MolWeight> (1,301)
356.25478

>  <Item Name> (1,301)
Homatropine Bromide

>  <Catalog Number> (1,301)
S4025

>  <Synonyms> (1,301)
N/A

>  <Target> (1,301)
AChR

>  <Form> (1,301)
quaternary-N bromide salt

>  <URL> (1,301)
http://www.selleckchem.com/products/homatropine-bromide.html

>  <CAS Number> (1,301)
51-56-9

>  <ALogP> (1,301)
2.188

>  <HBA_Count> (1,301)
2

>  <HBD_Count> (1,301)
1

>  <Num_RotatableBonds> (1,301)
4

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,302)
1302

>  <Formula> (1,302)
C21H29Cl3N2O2

>  <MolWeight> (1,302)
447.82616

>  <Item Name> (1,302)
Hydroxyzine 2HCl

>  <Catalog Number> (1,302)
S4026

>  <Synonyms> (1,302)
N/A

>  <Target> (1,302)
Histamine Receptor

>  <Form> (1,302)
dihydrochloride

>  <URL> (1,302)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

>  <CAS Number> (1,302)
2192-20-3

>  <ALogP> (1,302)
4.231

>  <HBA_Count> (1,302)
1

>  <HBD_Count> (1,302)
1

>  <Num_RotatableBonds> (1,302)
8

$$$$
Flavoxate HCL.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,303)
1303

>  <Formula> (1,303)
C24H26ClNO4

>  <MolWeight> (1,303)
427.92054

>  <Item Name> (1,303)
Flavoxate HCl

>  <Catalog Number> (1,303)
S4027

>  <Synonyms> (1,303)
N/A

>  <Target> (1,303)
AChR

>  <Form> (1,303)
hydrochloride

>  <URL> (1,303)
http://www.selleckchem.com/products/flavoxate-hcl.html

>  <CAS Number> (1,303)
3717-88-2

>  <ALogP> (1,303)
4.876

>  <HBA_Count> (1,303)
4

>  <HBD_Count> (1,303)
0

>  <Num_RotatableBonds> (1,303)
6

$$$$
Aclidinium bromide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,304)
1304

>  <Formula> (1,304)
C26H30BrNO4S2

>  <MolWeight> (1,304)
564.5547

>  <Item Name> (1,304)
Aclidinium Bromide

>  <Catalog Number> (1,304)
S4031

>  <Synonyms> (1,304)
N/A

>  <Target> (1,304)
AChR

>  <Form> (1,304)
quaternary-N bromide salt

>  <URL> (1,304)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (1,304)
320345-99-1

>  <ALogP> (1,304)
0.979

>  <HBA_Count> (1,304)
3

>  <HBD_Count> (1,304)
0

>  <Num_RotatableBonds> (1,304)
10

$$$$
Butein.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,305)
1305

>  <Formula> (1,305)
C15H12O5

>  <MolWeight> (1,305)
272.25278

>  <Item Name> (1,305)
Butein

>  <Catalog Number> (1,305)
S8036

>  <Synonyms> (1,305)
N/A

>  <Target> (1,305)
EGFR

>  <Form> (1,305)
Free Base

>  <URL> (1,305)
https://www.selleckchem.com/products/butein.html

>  <CAS Number> (1,305)
487-52-5

>  <ALogP> (1,305)
2.734

>  <HBA_Count> (1,305)
1

>  <HBD_Count> (1,305)
4

>  <Num_RotatableBonds> (1,305)
3

$$$$
Deoxyarbutin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,306)
1306

>  <Formula> (1,306)
C11H14O3

>  <MolWeight> (1,306)
194.22706

>  <Item Name> (1,306)
Deoxyarbutin

>  <Catalog Number> (1,306)
S4132

>  <Synonyms> (1,306)
D-arbutin

>  <Target> (1,306)
Tyrosinase

>  <Form> (1,306)
Free Base

>  <URL> (1,306)
https://www.selleckchem.com/products/deoxyarbutin.html

>  <CAS Number> (1,306)
53936-56-4

>  <ALogP> (1,306)
2.298

>  <HBA_Count> (1,306)
2

>  <HBD_Count> (1,306)
1

>  <Num_RotatableBonds> (1,306)
2

$$$$
Levodropropizine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,307)
1307

>  <Formula> (1,307)
C13H20N2O2

>  <MolWeight> (1,307)
236.3101

>  <Item Name> (1,307)
Levodropropizine

>  <Catalog Number> (1,307)
S4131

>  <Synonyms> (1,307)
N/A

>  <Target> (1,307)
Histamine Receptor

>  <Form> (1,307)
Free Base

>  <URL> (1,307)
https://www.selleckchem.com/products/levodropropizine.html

>  <CAS Number> (1,307)
99291-25-5

>  <ALogP> (1,307)
0.899

>  <HBA_Count> (1,307)
0

>  <HBD_Count> (1,307)
2

>  <Num_RotatableBonds> (1,307)
4

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/05111810222D

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   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
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M  END
>  <Mol_ID> (1,308)
1308

>  <Formula> (1,308)
C18H28FN3O8S

>  <MolWeight> (1,308)
465.4936232

>  <Item Name> (1,308)
Pefloxacin Mesylate Dihydrate

>  <Catalog Number> (1,308)
S4119

>  <Synonyms> (1,308)
N/A

>  <Target> (1,308)
Topoisomerase

>  <Form> (1,308)
Mesylate Dihydrate

>  <URL> (1,308)
https://www.selleckchem.com/products/pefloxacin-mesylate-dihydrate.html

>  <CAS Number> (1,308)
149676-40-4

>  <ALogP> (1,308)
-2.033

>  <HBA_Count> (1,308)
2

>  <HBD_Count> (1,308)
0

>  <Num_RotatableBonds> (1,308)
3

$$$$
sodium phenylbutyrate.cdx
csChFnd80/05111810222D

 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
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    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
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  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
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  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,309)
1309

>  <Formula> (1,309)
C10H11NaO2

>  <MolWeight> (1,309)
186.18291

>  <Item Name> (1,309)
Sodium Phenylbutyrate

>  <Catalog Number> (1,309)
S4125

>  <Synonyms> (1,309)
N/A

>  <Target> (1,309)
HDAC

>  <Form> (1,309)
Sodium Salt

>  <URL> (1,309)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

>  <CAS Number> (1,309)
1716-12-7

>  <ALogP> (1,309)
2.497

>  <HBA_Count> (1,309)
2

>  <HBD_Count> (1,309)
0

>  <Num_RotatableBonds> (1,309)
5

$$$$
Sulconazle Nitrate.cdx
csChFnd80/05111810222D

 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
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    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
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   12.1244    2.7297    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
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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 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
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 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
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  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> (1,310)
1310

>  <Formula> (1,310)
C18H16Cl3N3O3S

>  <MolWeight> (1,310)
460.76194

>  <Item Name> (1,310)
Sulconazole Nitrate

>  <Catalog Number> (1,310)
S4120

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
Antifection

>  <Form> (1,310)
Nitrate

>  <URL> (1,310)
https://www.selleckchem.com/products/sulconazole-nitrate.html

>  <CAS Number> (1,310)
82382-23-8

>  <ALogP> (1,310)
4.467

>  <HBA_Count> (1,310)
1

>  <HBD_Count> (1,310)
0

>  <Num_RotatableBonds> (1,310)
6

$$$$
Tilmicosin.cdx
csChFnd80/05111810222D

 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
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    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
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    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
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M  END
>  <Mol_ID> (1,311)
1311

>  <Formula> (1,311)
C46H80N2O13

>  <MolWeight> (1,311)
869.133

>  <Item Name> (1,311)
Tilmicosin

>  <Catalog Number> (1,311)
S4122

>  <Synonyms> (1,311)
N/A

>  <Target> (1,311)
Antifection

>  <Form> (1,311)
Free Base

>  <URL> (1,311)
https://www.selleckchem.com/products/tilmicosin.html

>  <CAS Number> (1,311)
108050-54-0

>  <ALogP> (1,311)
3.86

>  <HBA_Count> (1,311)
9

>  <HBD_Count> (1,311)
4

>  <Num_RotatableBonds> (1,311)
12

$$$$
Timolol Maleate.cdx
csChFnd80/05111810222D

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7927    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (1,312)
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>  <MolWeight> (1,312)
432.49182

>  <Item Name> (1,312)
Timolol Maleate

>  <Catalog Number> (1,312)
S4123

>  <Synonyms> (1,312)
N/A

>  <Target> (1,312)
Adrenergic Receptor

>  <Form> (1,312)
Maleate

>  <URL> (1,312)
https://www.selleckchem.com/products/timolol-maleate.html

>  <CAS Number> (1,312)
26921-17-5

>  <ALogP> (1,312)
-1.539

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9

$$$$
Tolazoline HCl.cdx
csChFnd80/05111810222D

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1313

>  <Formula> (1,313)
C10H13ClN2

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>  <Item Name> (1,313)
Tolazoline HCl

>  <Catalog Number> (1,313)
S4124

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
Adrenergic Receptor

>  <Form> (1,313)
Hydrochloride

>  <URL> (1,313)
https://www.selleckchem.com/products/tolazoline-hcl.html

>  <CAS Number> (1,313)
59-97-2

>  <ALogP> (1,313)
1.533

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1

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2

$$$$
Troxipide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,314)
1314

>  <Formula> (1,314)
C15H22N2O4

>  <MolWeight> (1,314)
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Troxipide

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S4128

>  <Synonyms> (1,314)
N/A

>  <Target> (1,314)
Others

>  <Form> (1,314)
Free Base

>  <URL> (1,314)
https://www.selleckchem.com/products/troxipide.html

>  <CAS Number> (1,314)
30751-05-4

>  <ALogP> (1,314)
1.081

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4

>  <HBD_Count> (1,314)
2

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5

$$$$
AMG-517.cdx
csChFnd80/05111810222D

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>  <Formula> (1,315)
C20H13F3N4O2S

>  <MolWeight> (1,315)
430.4030296

>  <Item Name> (1,315)
AMG-517

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>  <Synonyms> (1,315)
N/A

>  <Target> (1,315)
TRPV

>  <Form> (1,315)
Free Base

>  <URL> (1,315)
https://www.selleckchem.com/products/amg-517.html

>  <CAS Number> (1,315)
659730-32-2

>  <ALogP> (1,315)
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5

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/05111810222D

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Ampicillin Trihydrate

>  <Catalog Number> (1,334)
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>  <Synonyms> (1,334)
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>  <Target> (1,334)
Antifection

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Free Base

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7177-48-2

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$$$$
PP1.cdx
csChFnd80/05111810222D

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PP1

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S7060

>  <Synonyms> (1,335)
N/A

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Src

>  <Form> (1,335)
Free Base

>  <URL> (1,335)
http://www.selleckchem.com/products/pp1.html

>  <CAS Number> (1,335)
172889-26-8

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2

$$$$
CGK 733.cdx
csChFnd80/05111810222D

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>  <Formula> (1,336)
C23H18Cl3FN4O3S

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CGK 733

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ATM/ATR

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905973-89-9

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$$$$
Amprolium HCl.cdx
csChFnd80/05111810222D

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>  <Formula> (1,337)
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Amprolium HCl

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N/A

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Vitamin

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$$$$
Azithromycin dihydrate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,338)
1338

>  <Formula> (1,338)
C38H76N2O14

>  <MolWeight> (1,338)
785.01504

>  <Item Name> (1,338)
Azithromycin Dihydrate

>  <Catalog Number> (1,338)
S4147

>  <Synonyms> (1,338)
N/A

>  <Target> (1,338)
Antifection

>  <Form> (1,338)
Free Base

>  <URL> (1,338)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

>  <CAS Number> (1,338)
117772-70-0

>  <ALogP> (1,338)
1.663

>  <HBA_Count> (1,338)
7

>  <HBD_Count> (1,338)
3

>  <Num_RotatableBonds> (1,338)
7

$$$$
Bacitracin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,339)
1339

>  <Formula> (1,339)
C65H101N17O16S

>  <MolWeight> (1,339)
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>  <Item Name> (1,339)
Bacitracin

>  <Catalog Number> (1,339)
S4146

>  <Synonyms> (1,339)
N/A

>  <Target> (1,339)
Antifection

>  <Form> (1,339)
Free Base

>  <URL> (1,339)
http://www.selleckchem.com/products/bacitracin.html

>  <CAS Number> (1,339)
1405-87-4

>  <ALogP> (1,339)
-6.458

>  <HBA_Count> (1,339)
16

>  <HBD_Count> (1,339)
15

>  <Num_RotatableBonds> (1,339)
30

$$$$
Cyclizine 2HCl.cdx
csChFnd80/05111810222D

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    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    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
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M  END
>  <Mol_ID> (1,349)
1349

>  <Formula> (1,349)
C16H34O

>  <MolWeight> (1,349)
242.44056

>  <Item Name> (1,349)
1-Hexadecanol

>  <Catalog Number> (1,349)
S4173

>  <Target> (1,349)
Others

>  <Form> (1,349)
Free Base

>  <URL> (1,349)
http://www.selleckchem.com/products/1-hexadecanol.html

>  <CAS Number> (1,349)
36653-82-4

>  <ALogP> (1,349)
6.445

>  <HBA_Count> (1,349)
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>  <HBD_Count> (1,349)
1

>  <Num_RotatableBonds> (1,349)
14

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/05111810222D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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  3  7  1  0  0  0  0
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M  END
>  <Mol_ID> (1,350)
1350

>  <Formula> (1,350)
C15H14NNaO4

>  <MolWeight> (1,350)
295.26573

>  <Item Name> (1,350)
Amfenac Sodium (monohydrate)

>  <Catalog Number> (1,350)
S4149

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
COX

>  <Form> (1,350)
Free Base

>  <URL> (1,350)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

>  <CAS Number> (1,350)
61618-27-7

>  <ALogP> (1,350)
0.47

>  <HBA_Count> (1,350)
1

>  <HBD_Count> (1,350)
1

>  <Num_RotatableBonds> (1,350)
4

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (1,351)
1351

>  <Formula> (1,351)
C19H24ClN3O

>  <MolWeight> (1,351)
345.86636

>  <Item Name> (1,351)
Benzydamine Hydrochloride

>  <Catalog Number> (1,351)
S4165

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
Immunology & Inflammation related

>  <Form> (1,351)
Hydrochloride

>  <URL> (1,351)
http://www.selleckchem.com/products/benzydamine-hcl.html

>  <CAS Number> (1,351)
132-69-4

>  <ALogP> (1,351)
4.368

>  <HBA_Count> (1,351)
2

>  <HBD_Count> (1,351)
0

>  <Num_RotatableBonds> (1,351)
7

$$$$
Betamipron.cdx
csChFnd80/05111810222D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,352)
1352

>  <Formula> (1,352)
C10H11NO3

>  <MolWeight> (1,352)
193.19924

>  <Item Name> (1,352)
Betamipron

>  <Catalog Number> (1,352)
S4191

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
Antifection

>  <Form> (1,352)
Free Base

>  <URL> (1,352)
http://www.selleckchem.com/products/betamipron.html

>  <CAS Number> (1,352)
3440-28-6

>  <ALogP> (1,352)
0.767

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2

>  <HBD_Count> (1,352)
1

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4

$$$$
RIMADYL (carprofen).cdx
csChFnd80/05111810222D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,353)
1353

>  <Formula> (1,353)
C15H12ClNO2

>  <MolWeight> (1,353)
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>  <Item Name> (1,353)
Carprofen

>  <Catalog Number> (1,353)
S4136

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
COX

>  <Form> (1,353)
Free Base

>  <URL> (1,353)
http://www.selleckchem.com/products/carprofen.html

>  <CAS Number> (1,353)
53716-49-7

>  <ALogP> (1,353)
4.114

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1

>  <HBD_Count> (1,353)
1

>  <Num_RotatableBonds> (1,353)
2

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,354)
1354

>  <Formula> (1,354)
C21H38ClN

>  <MolWeight> (1,354)
339.98612

>  <Item Name> (1,354)
Cetylpyridinium Chloride

>  <Catalog Number> (1,354)
S4172

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
Antifection

>  <Form> (1,354)
Chloride

>  <URL> (1,354)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

>  <CAS Number> (1,354)
123-03-5

>  <ALogP> (1,354)
5.563

>  <HBA_Count> (1,354)
0

>  <HBD_Count> (1,354)
0

>  <Num_RotatableBonds> (1,354)
15

$$$$
Chlorpropamide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,355)
1355

>  <Formula> (1,355)
C10H13ClN2O3S

>  <MolWeight> (1,355)
276.73982

>  <Item Name> (1,355)
Chlorpropamide

>  <Catalog Number> (1,355)
S4166

>  <Synonyms> (1,355)
N/A

>  <Target> (1,355)
Others

>  <Form> (1,355)
Free Base

>  <URL> (1,355)
http://www.selleckchem.com/products/chlorpropamide.html

>  <CAS Number> (1,355)
94-20-2

>  <ALogP> (1,355)
2.058

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3

>  <HBD_Count> (1,355)
2

>  <Num_RotatableBonds> (1,355)
4

$$$$
Chlorquinaldol.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,356)
1356

>  <Formula> (1,356)
C10H7Cl2NO

>  <MolWeight> (1,356)
228.07468

>  <Item Name> (1,356)
Chlorquinaldol

>  <Catalog Number> (1,356)
S4192

>  <Synonyms> (1,356)
N/A

>  <Target> (1,356)
Antifection

>  <Form> (1,356)
Free Base

>  <URL> (1,356)
http://www.selleckchem.com/products/chlorquinaldol.html

>  <CAS Number> (1,356)
72-80-0

>  <ALogP> (1,356)
3.385

>  <HBA_Count> (1,356)
1

>  <HBD_Count> (1,356)
1

>  <Num_RotatableBonds> (1,356)
0

$$$$
Chlorzoxazone.cdx
csChFnd80/05111810222D

 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
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    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,357)
1357

>  <Formula> (1,357)
C7H4ClNO2

>  <MolWeight> (1,357)
169.56516

>  <Item Name> (1,357)
Chlorzoxazone

>  <Catalog Number> (1,357)
S4155

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
P450 (e.g. CYP17)

>  <Form> (1,357)
Free Base

>  <URL> (1,357)
http://www.selleckchem.com/products/chlorzoxazone.html

>  <CAS Number> (1,357)
95-25-0

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2.004

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2

>  <HBD_Count> (1,357)
1

>  <Num_RotatableBonds> (1,357)
0

$$$$
Cinchophen.cdx
csChFnd80/05111810222D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,358)
1358

>  <Formula> (1,358)
C16H11NO2

>  <MolWeight> (1,358)
249.26404

>  <Item Name> (1,358)
Cinchophen

>  <Catalog Number> (1,358)
S4190

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
Others

>  <Form> (1,358)
Free Base

>  <URL> (1,358)
http://www.selleckchem.com/products/cinchophen.html

>  <CAS Number> (1,358)
132-60-5

>  <ALogP> (1,358)
3.593

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>  <HBD_Count> (1,358)
0

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2

$$$$
Climbazole.cdx
csChFnd80/05111810222D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,359)
1359

>  <Formula> (1,359)
C15H17ClN2O2

>  <MolWeight> (1,359)
292.76068

>  <Item Name> (1,359)
Climbazole

>  <Catalog Number> (1,359)
S4178

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
Antifection

>  <Form> (1,359)
Free Base

>  <URL> (1,359)
http://www.selleckchem.com/products/climbazole.html

>  <CAS Number> (1,359)
38083-17-9

>  <ALogP> (1,359)
3.766

>  <HBA_Count> (1,359)
3

>  <HBD_Count> (1,359)
0

>  <Num_RotatableBonds> (1,359)
5

$$$$
Clofazimine.cdx
csChFnd80/05111810222D

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Clofazimine

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N/A

>  <Target> (1,360)
Phospholipase (e.g. PLA)

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Free Base

>  <URL> (1,360)
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2030-63-9

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$$$$
Clorprenaline HCl.cdx
csChFnd80/05111810222D

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>  <Formula> (1,361)
C11H17Cl2NO

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Clorprenaline HCL

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S4135

>  <Synonyms> (1,361)
N/A

>  <Target> (1,361)
Adrenergic Receptor

>  <Form> (1,361)
Hydrochloride

>  <URL> (1,361)
http://www.selleckchem.com/products/clorprenaline-hcl.html

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6933-90-0

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4

$$$$
Closantel sodium.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,362)
1362

>  <Formula> (1,362)
C22H13Cl2I2N2NaO2

>  <MolWeight> (1,362)
685.05553

>  <Item Name> (1,362)
Closantel Sodium

>  <Catalog Number> (1,362)
S4105

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
Antifection

>  <Form> (1,362)
Sodium Salt

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http://www.selleckchem.com/products/closantel-sodium.html

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61438-64-0

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$$$$
Coumarin.cdx
csChFnd80/05111810222D

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>  <Formula> (1,363)
C9H6O2

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Coumarin

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N/A

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PARP

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Free Base

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91-64-5

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$$$$
Cyclandelate.cdx
csChFnd80/05111810222D

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>  <Formula> (1,364)
C17H24O3

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Cyclandelate

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>  <Target> (1,364)
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Free Base

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$$$$
Cyromazine.cdx
csChFnd80/05111810222D

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>  <Formula> (1,365)
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66215-27-8

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$$$$
Dexlansoprazole.cdx
csChFnd80/05111810222D

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>  <Formula> (1,366)
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>  <MolWeight> (1,366)
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>  <Item Name> (1,366)
Dexlansoprazole

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S4099

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
Proton Pump

>  <Form> (1,366)
Free Base

>  <URL> (1,366)
http://www.selleckchem.com/products/dexlansoprazole.html

>  <CAS Number> (1,366)
138530-94-6

>  <ALogP> (1,366)
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$$$$
Doxofylline.cdx
csChFnd80/05111810222D

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>  <Formula> (1,367)
C11H14N4O4

>  <MolWeight> (1,367)
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>  <Item Name> (1,367)
Doxofylline

>  <Catalog Number> (1,367)
S4164

>  <Synonyms> (1,367)
N/A

>  <Target> (1,367)
PDE

>  <Form> (1,367)
Free Base

>  <URL> (1,367)
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$$$$
Dropropizine.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,368)
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>  <Formula> (1,368)
C13H20N2O2

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Dropropizine

>  <Catalog Number> (1,368)
S4138

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
Others

>  <Form> (1,368)
Free Base

>  <URL> (1,368)
http://www.selleckchem.com/products/dropropizine.html

>  <CAS Number> (1,368)
17692-31-8

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4

$$$$
Ethamsylate.cdx
csChFnd80/05111810222D

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1369

>  <Formula> (1,369)
C10H17NO5S

>  <MolWeight> (1,369)
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Ethamsylate

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S4152

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
Immunology & Inflammation related

>  <Form> (1,369)
Diethylamine

>  <URL> (1,369)
http://www.selleckchem.com/products/ethamsylate.html

>  <CAS Number> (1,369)
2624-44-4

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$$$$
isovaleramide.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,370)
1370

>  <Formula> (1,370)
C5H11NO

>  <MolWeight> (1,370)
101.14694

>  <Item Name> (1,370)
Isovaleramide

>  <Catalog Number> (1,370)
S4116

>  <Synonyms> (1,370)
N/A

>  <Target> (1,370)
Dehydrogenase

>  <Form> (1,370)
Free Base

>  <URL> (1,370)
http://www.selleckchem.com/products/isovaleramide.html

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541-46-8

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0.542

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1

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2

$$$$
Mezlocillin sodium.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,371)
1371

>  <Formula> (1,371)
C21H24N5NaO8S2

>  <MolWeight> (1,371)
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>  <Item Name> (1,371)
Mezlocillin Sodium

>  <Catalog Number> (1,371)
S4179

>  <Synonyms> (1,371)
N/A

>  <Target> (1,371)
Antifection

>  <Form> (1,371)
Sodium Salt

>  <URL> (1,371)
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>  <CAS Number> (1,371)
42057-22-7

>  <ALogP> (1,371)
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$$$$
nifuroxazide.cdx
csChFnd80/05111810222D

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csChFnd80/05111810222D

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penfluridol.cdx
csChFnd80/05111810222D

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Salicylanilide.cdx
csChFnd80/05111810222D

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Sasapyrine.cdx
csChFnd80/05111810222D

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Sulfaguanidine.cdx
csChFnd80/05111810222D

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tiratricol.cdx
csChFnd80/05111810222D

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>  <Target> (1,378)
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$$$$
triclabendazole.cdx
csChFnd80/05111810222D

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$$$$
Trometamol.cdx
csChFnd80/05111810222D

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Uracil.cdx
csChFnd80/05111810222D

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CNX-2006.cdx
csChFnd80/05111810222D

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$$$$
GZD824.cdx
csChFnd80/05111810222D

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csChFnd80/05111810222D

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Aminothiazole.cdx
csChFnd80/05111810222D

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csChFnd80/05111810222D

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Bemegride.cdx
csChFnd80/05111810222D

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csChFnd80/05111810222D

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Broxyquinoline.cdx
csChFnd80/05111810222D

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M  END
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>  <Formula> (1,398)
C9H5Br2NO

>  <MolWeight> (1,398)
302.9501

>  <Item Name> (1,398)
Broxyquinoline

>  <Catalog Number> (1,398)
S4195

>  <Synonyms> (1,398)
N/A

>  <Target> (1,398)
Antifection

>  <Form> (1,398)
Free Base

>  <URL> (1,398)
http://www.selleckchem.com/products/broxyquinoline.html

>  <CAS Number> (1,398)
521-74-4

>  <ALogP> (1,398)
3.271

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0

$$$$
Cepharanthine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,399)
1399

>  <Formula> (1,399)
C37H38N2O6

>  <MolWeight> (1,399)
606.70742

>  <Item Name> (1,399)
Cepharanthine

>  <Catalog Number> (1,399)
S4238

>  <Synonyms> (1,399)
N/A

>  <Target> (1,399)
TNF-alpha

>  <Form> (1,399)
Free Base

>  <URL> (1,399)
http://www.selleckchem.com/products/cepharanthine.html

>  <CAS Number> (1,399)
481-49-2

>  <ALogP> (1,399)
7.019

>  <HBA_Count> (1,399)
6

>  <HBD_Count> (1,399)
0

>  <Num_RotatableBonds> (1,399)
2

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,400)
1400

>  <Formula> (1,400)
C23H32O4

>  <MolWeight> (1,400)
372.49778

>  <Item Name> (1,400)
Deoxycorticosterone acetate

>  <Catalog Number> (1,400)
S4243

>  <Synonyms> (1,400)
N/A

>  <Target> (1,400)
Adrenergic Receptor

>  <Form> (1,400)
Free Base

>  <URL> (1,400)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

>  <CAS Number> (1,400)
56-47-3

>  <ALogP> (1,400)
3.567

>  <HBA_Count> (1,400)
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>  <HBD_Count> (1,400)
0

>  <Num_RotatableBonds> (1,400)
4

$$$$
dirithromycin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,401)
1401

>  <Formula> (1,401)
C42H78N2O14

>  <MolWeight> (1,401)
835.07372

>  <Item Name> (1,401)
Dirithromycin

>  <Catalog Number> (1,401)
S4213

>  <Synonyms> (1,401)
N/A

>  <Target> (1,401)
Antifection

>  <Form> (1,401)
Free Base

>  <URL> (1,401)
http://www.selleckchem.com/products/dirithromycin.html

>  <CAS Number> (1,401)
62013-04-1

>  <ALogP> (1,401)
1.869

>  <HBA_Count> (1,401)
10

>  <HBD_Count> (1,401)
3

>  <Num_RotatableBonds> (1,401)
12

$$$$
domiphen bromide.cdx
csChFnd80/05111810222D

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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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M  END
>  <Mol_ID> (1,402)
1402

>  <Formula> (1,402)
C22H40BrNO

>  <MolWeight> (1,402)
414.4631

>  <Item Name> (1,402)
Domiphen Bromide

>  <Catalog Number> (1,402)
S4186

>  <Synonyms> (1,402)
N/A

>  <Target> (1,402)
Others

>  <Form> (1,402)
Free Base

>  <URL> (1,402)
http://www.selleckchem.com/products/domiphen-bromide.html

>  <CAS Number> (1,402)
538-71-6

>  <ALogP> (1,402)
3.157

>  <HBA_Count> (1,402)
1

>  <HBD_Count> (1,402)
0

>  <Num_RotatableBonds> (1,402)
15

$$$$
Doxylamine succinate.cdx
csChFnd80/05111810222D

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    0.8384   10.5364    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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M  END
>  <Mol_ID> (1,403)
1403

>  <Formula> (1,403)
C21H28N2O5

>  <MolWeight> (1,403)
388.45742

>  <Item Name> (1,403)
Doxylamine Succinate

>  <Catalog Number> (1,403)
S4240

>  <Synonyms> (1,403)
N/A

>  <Target> (1,403)
Histamine Receptor

>  <Form> (1,403)
Succinate

>  <URL> (1,403)
http://www.selleckchem.com/products/doxylamine-succinate.html

>  <CAS Number> (1,403)
562-10-7

>  <ALogP> (1,403)
-0.527

>  <HBA_Count> (1,403)
4

>  <HBD_Count> (1,403)
0

>  <Num_RotatableBonds> (1,403)
9

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/05111810222D

 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
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (1,404)
1404

>  <Formula> (1,404)
C18H23N3O5

>  <MolWeight> (1,404)
361.39232

>  <Item Name> (1,404)
Ethacridine lactate monohydrate

>  <Catalog Number> (1,404)
S4196

>  <Synonyms> (1,404)
N/A

>  <Target> (1,404)
Antifection

>  <Form> (1,404)
Lactate

>  <URL> (1,404)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

>  <CAS Number> (1,404)
6402-23-9

>  <ALogP> (1,404)
1.592

>  <HBA_Count> (1,404)
3

>  <HBD_Count> (1,404)
3

>  <Num_RotatableBonds> (1,404)
3

$$$$
Florfenicol.cdx
csChFnd80/05111810222D

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  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> (1,405)
1405

>  <Formula> (1,405)
C12H14Cl2FNO4S

>  <MolWeight> (1,405)
358.2132632

>  <Item Name> (1,405)
Florfenicol

>  <Catalog Number> (1,405)
S4201

>  <Synonyms> (1,405)
N/A

>  <Target> (1,405)
Antifection

>  <Form> (1,405)
Free Base

>  <URL> (1,405)
http://www.selleckchem.com/products/florfenicol.html

>  <CAS Number> (1,405)
73231-34-2

>  <ALogP> (1,405)
1.597

>  <HBA_Count> (1,405)
3

>  <HBD_Count> (1,405)
2

>  <Num_RotatableBonds> (1,405)
6

$$$$
Furaltadone HCl.cdx
csChFnd80/05111810222D

 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
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 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> (1,406)
1406

>  <Formula> (1,406)
C13H17ClN4O6

>  <MolWeight> (1,406)
360.75028

>  <Item Name> (1,406)
Furaltadone HCl

>  <Catalog Number> (1,406)
S4203

>  <Synonyms> (1,406)
N/A

>  <Target> (1,406)
Antifection

>  <Form> (1,406)
Hydrochloride

>  <URL> (1,406)
http://www.selleckchem.com/products/furaltadone-hcl.html

>  <CAS Number> (1,406)
3759-92-0

>  <ALogP> (1,406)
1.337

>  <HBA_Count> (1,406)
5

>  <HBD_Count> (1,406)
0

>  <Num_RotatableBonds> (1,406)
5

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/05111810222D

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    3.6247    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5071    4.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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> (1,407)
1407

>  <Formula> (1,407)
C26H30ClN3O6

>  <MolWeight> (1,407)
515.9859

>  <Item Name> (1,407)
Nicardipine HCl

>  <Catalog Number> (1,407)
S4181

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
Calcium Channel

>  <Form> (1,407)
Hydrochloride

>  <URL> (1,407)
http://www.selleckchem.com/products/nicardipine-hcl.html

>  <CAS Number> (1,407)
54527-84-3

>  <ALogP> (1,407)
3.87

>  <HBA_Count> (1,407)
4

>  <HBD_Count> (1,407)
1

>  <Num_RotatableBonds> (1,407)
11

$$$$
NLG-919.cdx
csChFnd80/05111810222D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,408)
1408

>  <Formula> (1,408)
C18H22N2O

>  <MolWeight> (1,408)
282.38008

>  <Item Name> (1,408)
NLG919

>  <Catalog Number> (1,408)
S7111

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
IDO

>  <Form> (1,408)
Free Base

>  <URL> (1,408)
http://www.selleckchem.com/products/nlg919.html

>  <CAS Number> (1,408)
1402836-58-1

>  <ALogP> (1,408)
3.255

>  <HBA_Count> (1,408)
1

>  <HBD_Count> (1,408)
1

>  <Num_RotatableBonds> (1,408)
3

$$$$
Phenazopyridine hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,409)
1409

>  <Formula> (1,409)
C11H12ClN5

>  <MolWeight> (1,409)
249.69948

>  <Item Name> (1,409)
Phenazopyridine HCl

>  <Catalog Number> (1,409)
S4235

>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
Sodium Channel

>  <Form> (1,409)
Hydrochloride

>  <URL> (1,409)
http://www.selleckchem.com/products/paromomycin-sulfate.html

>  <CAS Number> (1,409)
136-40-3

>  <ALogP> (1,409)
3.015

>  <HBA_Count> (1,409)
3

>  <HBD_Count> (1,409)
2

>  <Num_RotatableBonds> (1,409)
2

$$$$
Serotonin hydrochloride.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (1,410)
1410

>  <Formula> (1,410)
C10H13ClN2O

>  <MolWeight> (1,410)
212.67602

>  <Item Name> (1,410)
Serotonin HCl

>  <Catalog Number> (1,410)
S4244

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
5-HT Receptor

>  <Form> (1,410)
Hydrochloride

>  <URL> (1,410)
http://www.selleckchem.com/products/serotonin-hcl.html

>  <CAS Number> (1,410)
153-98-0

>  <ALogP> (1,410)
1.69

>  <HBA_Count> (1,410)
0

>  <HBD_Count> (1,410)
3

>  <Num_RotatableBonds> (1,410)
2

$$$$
Sodium ascorbate.cdx
csChFnd80/05111810222D

 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> (1,411)
1411

>  <Formula> (1,411)
C6H10NaO6

>  <MolWeight> (1,411)
201.12977

>  <Item Name> (1,411)
Sodium ascorbate

>  <Catalog Number> (1,411)
S4245

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
Vitamin

>  <Form> (1,411)
Sodium Salt

>  <URL> (1,411)
http://www.selleckchem.com/products/sodium-ascorbate.html

>  <CAS Number> (1,411)
134-03-2

>  <ALogP> (1,411)
-2.229

>  <HBA_Count> (1,411)
2

>  <HBD_Count> (1,411)
4

>  <Num_RotatableBonds> (1,411)
2

$$$$
sucralose.cdx
csChFnd80/05111810222D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.7900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.3900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.6900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3285    1.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5653    4.0734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1959    3.7823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    4.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    5.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4728    3.8438    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    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
  7  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  8  1  0  0  0  0
  6 13  1  1  0  0  0
  1 14  1  1  0  0  0
  2 15  1  1  0  0  0
 12 16  1  1  0  0  0
 10 17  1  1  0  0  0
  4  7  1  6  0  0  0
  8 18  1  6  0  0  0
 11 19  1  6  0  0  0
  3 20  1  6  0  0  0
 13 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,412)
1412

>  <Formula> (1,412)
C12H19Cl3O8

>  <MolWeight> (1,412)
397.63346

>  <Item Name> (1,412)
Sucralose

>  <Catalog Number> (1,412)
S4214

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
Others

>  <Form> (1,412)
Free Base

>  <URL> (1,412)
http://www.selleckchem.com/products/sucralose.html

>  <CAS Number> (1,412)
56038-13-2

>  <ALogP> (1,412)
-0.697

>  <HBA_Count> (1,412)
3

>  <HBD_Count> (1,412)
5

>  <Num_RotatableBonds> (1,412)
5

$$$$
teriflunomide.cdx
csChFnd80/05111810222D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.4173    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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  8 11  1  0  0  0  0
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 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> (1,413)
1413

>  <Formula> (1,413)
C12H9F3N2O2

>  <MolWeight> (1,413)
270.2072696

>  <Item Name> (1,413)
Teriflunomide

>  <Catalog Number> (1,413)
S4169

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
Dehydrogenase,Immunology & Inflammation 

>  <Form> (1,413)
Free Base

>  <URL> (1,413)
http://www.selleckchem.com/products/teriflunomide.html

>  <CAS Number> (1,413)
108605-62-5

>  <ALogP> (1,413)
2.091

>  <HBA_Count> (1,413)
1

>  <HBD_Count> (1,413)
2

>  <Num_RotatableBonds> (1,413)
3

$$$$
Valnemulin HCl.cdx
csChFnd80/05111810222D

 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
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 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
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  5 33  1  1  0  0  0
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 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> (1,414)
1414

>  <Formula> (1,414)
C31H53ClN2O5S

>  <MolWeight> (1,414)
601.28092

>  <Item Name> (1,414)
Valnemulin HCl

>  <Catalog Number> (1,414)
S4216

>  <Synonyms> (1,414)
N/A

>  <Target> (1,414)
Antifection

>  <Form> (1,414)
Hydrochloride

>  <URL> (1,414)
http://www.selleckchem.com/products/valnemulin-hcl.html

>  <CAS Number> (1,414)
133868-46-9

>  <ALogP> (1,414)
4.048

>  <HBA_Count> (1,414)
4

>  <HBD_Count> (1,414)
3

>  <Num_RotatableBonds> (1,414)
10

$$$$
b-AP15.cdx
csChFnd80/05111810222D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
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1415

>  <Formula> (1,415)
C22H17N3O6

>  <MolWeight> (1,415)
419.38688

>  <Item Name> (1,415)
b-AP15

>  <Catalog Number> (1,415)
S4920

>  <Synonyms> (1,415)
N/A

>  <Target> (1,415)
DUB

>  <Form> (1,415)
Free Base

>  <URL> (1,415)
http://www.selleckchem.com/products/b-ap15.html

>  <CAS Number> (1,415)
1009817-63-3

>  <ALogP> (1,415)
3.653

>  <HBA_Count> (1,415)
2

>  <HBD_Count> (1,415)
0

>  <Num_RotatableBonds> (1,415)
5

$$$$
cetrimonium bromide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,416)
1416

>  <Formula> (1,416)
C19H42BrN

>  <MolWeight> (1,416)
364.44748

>  <Item Name> (1,416)
Cetrimonium Bromide

>  <Catalog Number> (1,416)
S4242

>  <Synonyms> (1,416)
N/A

>  <Target> (1,416)
Antifection

>  <Form> (1,416)
Free Base

>  <URL> (1,416)
http://www.selleckchem.com/products/cetrimonium-bromide.html

>  <CAS Number> (1,416)
57-09-0

>  <ALogP> (1,416)
3.35

>  <HBA_Count> (1,416)
0

>  <HBD_Count> (1,416)
0

>  <Num_RotatableBonds> (1,416)
15

$$$$
DBeQ.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,417)
1417

>  <Formula> (1,417)
C22H20N4

>  <MolWeight> (1,417)
340.421

>  <Item Name> (1,417)
DBeQ

>  <Catalog Number> (1,417)
S7199

>  <Synonyms> (1,417)
N/A

>  <Target> (1,417)
p97

>  <Form> (1,417)
Free Base

>  <URL> (1,417)
http://www.selleckchem.com/products/dbeq.html

>  <CAS Number> (1,417)
177355-84-9

>  <ALogP> (1,417)
5.232

>  <HBA_Count> (1,417)
2

>  <HBD_Count> (1,417)
2

>  <Num_RotatableBonds> (1,417)
6

$$$$
Difluprednate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,418)
1418

>  <Formula> (1,418)
C27H34F2O7

>  <MolWeight> (1,418)
508.5514664

>  <Item Name> (1,418)
Difluprednate

>  <Catalog Number> (1,418)
S4095

>  <Synonyms> (1,418)
N/A

>  <Target> (1,418)
Others

>  <Form> (1,418)
Free Base

>  <URL> (1,418)
http://www.selleckchem.com/products/difluprednate.html

>  <CAS Number> (1,418)
23674-86-4

>  <ALogP> (1,418)
3.108

>  <HBA_Count> (1,418)
6

>  <HBD_Count> (1,418)
1

>  <Num_RotatableBonds> (1,418)
8

$$$$
Diminazene aceturate.cdx
csChFnd80/05111810222D

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   14.4955    7.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4955    9.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7079    7.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 19  1  0  0  0  0
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 30 31  1  0  0  0  0
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 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,419)
1419

>  <Formula> (1,419)
C22H29N9O6

>  <MolWeight> (1,419)
515.52236

>  <Item Name> (1,419)
Diminazene Aceturate

>  <Catalog Number> (1,419)
S4104

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
Others

>  <Form> (1,419)
Aceturate

>  <URL> (1,419)
http://www.selleckchem.com/products/diminazene-aceturate.html

>  <CAS Number> (1,419)
908-54-3

>  <ALogP> (1,419)
-0.592

>  <HBA_Count> (1,419)
6

>  <HBD_Count> (1,419)
5

>  <Num_RotatableBonds> (1,419)
9

$$$$
Droperidol.cdx
csChFnd80/05111810222D

 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
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    2.4249   14.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  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
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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
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,420)
1420

>  <Formula> (1,420)
C22H22FN3O2

>  <MolWeight> (1,420)
379.4273832

>  <Item Name> (1,420)
Droperidol

>  <Catalog Number> (1,420)
S4096

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
Dopamine Receptor

>  <Form> (1,420)
Free Base

>  <URL> (1,420)
http://www.selleckchem.com/products/droperidol.html

>  <CAS Number> (1,420)
548-73-2

>  <ALogP> (1,420)
3.049

>  <HBA_Count> (1,420)
2

>  <HBD_Count> (1,420)
1

>  <Num_RotatableBonds> (1,420)
6

$$$$
Dydrogesterone.cdx
csChFnd80/05111810222D

 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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    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
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    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  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  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> (1,421)
1421

>  <Formula> (1,421)
C21H28O2

>  <MolWeight> (1,421)
312.44582

>  <Item Name> (1,421)
Dydrogesterone

>  <Catalog Number> (1,421)
S4097

>  <Synonyms> (1,421)
N/A

>  <Target> (1,421)
Others

>  <Form> (1,421)
Free Base

>  <URL> (1,421)
http://www.selleckchem.com/products/dydrogesterone.html

>  <CAS Number> (1,421)
152-62-5

>  <ALogP> (1,421)
3.415

>  <HBA_Count> (1,421)
2

>  <HBD_Count> (1,421)
0

>  <Num_RotatableBonds> (1,421)
1

$$$$
Eprosartan mesylate.cdx
csChFnd80/05111810222D

 35 36  0  0  0  0  0  0  0  0999 V2000
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 13  9  1  0  0  0  0
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  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> (1,422)
1422

>  <Formula> (1,422)
C24H28N2O7S2

>  <MolWeight> (1,422)
520.61832

>  <Item Name> (1,422)
Eprosartan Mesylate

>  <Catalog Number> (1,422)
S4102

>  <Synonyms> (1,422)
N/A

>  <Target> (1,422)
RAAS

>  <Form> (1,422)
Mesylate

>  <URL> (1,422)
http://www.selleckchem.com/products/eprosartan-mesylate.html

>  <CAS Number> (1,422)
144143-96-4

>  <ALogP> (1,422)
4.418

>  <HBA_Count> (1,422)
3

>  <HBD_Count> (1,422)
0

>  <Num_RotatableBonds> (1,422)
10

$$$$
Esmolol hydrochloride.cdx
csChFnd80/05111810222D

 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
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   10.9204    4.9049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  1  0  0  0  0
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 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,423)
1423

>  <Formula> (1,423)
C16H26ClNO4

>  <MolWeight> (1,423)
331.83494

>  <Item Name> (1,423)
Esmolol HCl

>  <Catalog Number> (1,423)
S4100

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
Adrenergic Receptor

>  <Form> (1,423)
Hydrochloride

>  <URL> (1,423)
http://www.selleckchem.com/products/esmolol-hcl.html

>  <CAS Number> (1,423)
81161-17-3, 81147-92-4(free base)

>  <ALogP> (1,423)
2.36

>  <HBA_Count> (1,423)
3

>  <HBD_Count> (1,423)
2

>  <Num_RotatableBonds> (1,423)
10

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/05111810222D

 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
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    8.1758    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 14  9  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,424)
1424

>  <Formula> (1,424)
C15H21ClN2O2

>  <MolWeight> (1,424)
296.79244

>  <Item Name> (1,424)
Fenspiride HCl
Fenspiride HCl

>  <Catalog Number> (1,424)
S4090

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
Phospholipase (e.g. PLA)

>  <Form> (1,424)
Hydrochloride

>  <URL> (1,424)
http://www.selleckchem.com/products/Fenspiride-hcl.html

>  <CAS Number> (1,424)
5053-08-7, 5053-06-5(free base)

>  <ALogP> (1,424)
2.089

>  <HBA_Count> (1,424)
2

>  <HBD_Count> (1,424)
1

>  <Num_RotatableBonds> (1,424)
3

$$$$
flumethasone.cdx
csChFnd80/05111810222D

 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
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    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    2.7951    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
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  6  1  2  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
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 13 14  1  0  0  0  0
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 17 12  1  0  0  0  0
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 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
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  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> (1,425)
1425

>  <Formula> (1,425)
C22H28F2O5

>  <MolWeight> (1,425)
410.4515264

>  <Item Name> (1,425)
Flumethasone

>  <Catalog Number> (1,425)
S4088

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
Glucocorticoid Receptor

>  <Form> (1,425)
Free Base

>  <URL> (1,425)
http://www.selleckchem.com/products/flumethasone.html

>  <CAS Number> (1,425)
2135-17-3

>  <ALogP> (1,425)
1.546

>  <HBA_Count> (1,425)
2

>  <HBD_Count> (1,425)
2

>  <Num_RotatableBonds> (1,425)
2

$$$$
GDC-0152.cdx
csChFnd80/05111810222D

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.7475    8.9928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8169    9.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (1,426)
1426

>  <Formula> (1,426)
C25H34N6O3S

>  <MolWeight> (1,426)
498.64086

>  <Item Name> (1,426)
GDC-0152

>  <Catalog Number> (1,426)
S7010

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
IAP

>  <Form> (1,426)
Free Base

>  <URL> (1,426)
http://www.selleckchem.com/products/gdc-0152.html

>  <CAS Number> (1,426)
873652-48-3

>  <ALogP> (1,426)
2.767

>  <HBA_Count> (1,426)
5

>  <HBD_Count> (1,426)
3

>  <Num_RotatableBonds> (1,426)
8

$$$$
Halcinonide.cdx
csChFnd80/05111810222D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,427)
1427

>  <Formula> (1,427)
C24H32ClFO5

>  <MolWeight> (1,427)
454.9592832

>  <Item Name> (1,427)
Halcinonide

>  <Catalog Number> (1,427)
S4098

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
Immunology & Inflammation related

>  <Form> (1,427)
Free Base

>  <URL> (1,427)
http://www.selleckchem.com/products/halcinonide.html

>  <CAS Number> (1,427)
3093-35-4

>  <ALogP> (1,427)
2.384

>  <HBA_Count> (1,427)
4

>  <HBD_Count> (1,427)
1

>  <Num_RotatableBonds> (1,427)
2

$$$$
halobetasol propionate .cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,428)
1428

>  <Formula> (1,428)
C25H31ClF2O5

>  <MolWeight> (1,428)
484.9604464

>  <Item Name> (1,428)
Halobetasol Propionate

>  <Catalog Number> (1,428)
S4089

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
Phospholipase (e.g. PLA)

>  <Form> (1,428)
Free Base

>  <URL> (1,428)
http://www.selleckchem.com/products/halobetasol-propionate.html

>  <CAS Number> (1,428)
66852-54-8

>  <ALogP> (1,428)
3.797

>  <HBA_Count> (1,428)
4

>  <HBD_Count> (1,428)
1

>  <Num_RotatableBonds> (1,428)
5

$$$$
ifenprodil tartrate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,429)
1429

>  <Formula> (1,429)
C46H60N2O10

>  <MolWeight> (1,429)
800.976

>  <Item Name> (1,429)
Ifenprodil Tartrate

>  <Catalog Number> (1,429)
S4091

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
NMDAR

>  <Form> (1,429)
Tartrate

>  <URL> (1,429)
http://www.selleckchem.com/products/ifenprodil-tartrate.html

>  <CAS Number> (1,429)
23210-58-4

>  <ALogP> (1,429)
0.638

>  <HBA_Count> (1,429)
2

>  <HBD_Count> (1,429)
6

>  <Num_RotatableBonds> (1,429)
13

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,430)
1430

>  <Formula> (1,430)
C18H30ClNO3

>  <MolWeight> (1,430)
343.8887

>  <Item Name> (1,430)
Levobetaxolol HCl

>  <Catalog Number> (1,430)
S4085

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
Adrenergic Receptor

>  <Form> (1,430)
Hydrochloride

>  <URL> (1,430)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

>  <CAS Number> (1,430)
116209-55-3, 93221-48-8(free base)

>  <ALogP> (1,430)
2.959

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>  <HBD_Count> (1,430)
2

>  <Num_RotatableBonds> (1,430)
11

$$$$
lomerizine hydrochloride.cdx
csChFnd80/05111810222D

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   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
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   16.7124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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M  END
>  <Mol_ID> (1,431)
1431

>  <Formula> (1,431)
C27H32Cl2F2N2O3

>  <MolWeight> (1,431)
541.4573864

>  <Item Name> (1,431)
Lomerizine 2HCl

>  <Catalog Number> (1,431)
S4084

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
Calcium Channel

>  <Form> (1,431)
Dihydrochloride

>  <URL> (1,431)
http://www.selleckchem.com/products/lomerizine-hcl.html

>  <CAS Number> (1,431)
101477-54-7, 101477-55-8(free base)

>  <ALogP> (1,431)
6.182

>  <HBA_Count> (1,431)
3

>  <HBD_Count> (1,431)
0

>  <Num_RotatableBonds> (1,431)
8

$$$$
loxapine succinate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,432)
1432

>  <Formula> (1,432)
C22H24ClN3O5

>  <MolWeight> (1,432)
445.89606

>  <Item Name> (1,432)
Loxapine Succinate

>  <Catalog Number> (1,432)
S4086

>  <Synonyms> (1,432)
N/A

>  <Target> (1,432)
5-HT Receptor,Dopamine Receptor

>  <Form> (1,432)
Succinate

>  <URL> (1,432)
http://www.selleckchem.com/products/loxapine-succinate.html

>  <CAS Number> (1,432)
27833-64-3

>  <ALogP> (1,432)
0.039

>  <HBA_Count> (1,432)
4

>  <HBD_Count> (1,432)
0

>  <Num_RotatableBonds> (1,432)
4

$$$$
MDBN.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,433)
1433

>  <Formula> (1,433)
C9H7NO4

>  <MolWeight> (1,433)
193.15618

>  <Item Name> (1,433)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Catalog Number> (1,433)
S4921

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
Tyrosinase,p97,Syk,Src

>  <Form> (1,433)
Free Base

>  <URL> (1,433)
http://www.selleckchem.com/products/mdbn.html

>  <CAS Number> (1,433)
1485-00-3

>  <ALogP> (1,433)
1.578

>  <HBA_Count> (1,433)
2

>  <HBD_Count> (1,433)
0

>  <Num_RotatableBonds> (1,433)
2

$$$$
E-64.cdx
csChFnd80/05111810222D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,434)
1434

>  <Formula> (1,434)
C15H27N5O5

>  <MolWeight> (1,434)
357.40538

>  <Item Name> (1,434)
E-64

>  <Catalog Number> (1,434)
S7379

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
Cysteine Protease

>  <Form> (1,434)
Free Base

>  <URL> (1,434)
http://www.selleckchem.com/products/e-64.html

>  <CAS Number> (1,434)
66701-25-5

>  <ALogP> (1,434)
-0.864

>  <HBA_Count> (1,434)
4

>  <HBD_Count> (1,434)
4

>  <Num_RotatableBonds> (1,434)
12

$$$$
Pramoxine hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,435)
1435

>  <Formula> (1,435)
C17H28ClNO3

>  <MolWeight> (1,435)
329.86212

>  <Item Name> (1,435)
Pramoxine HCl

>  <Catalog Number> (1,435)
S4092

>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
Others

>  <Form> (1,435)
Hydrochloride

>  <URL> (1,435)
http://www.selleckchem.com/products/pramoxine-hcl.html

>  <CAS Number> (1,435)
637-58-1

>  <ALogP> (1,435)
3.396

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>  <HBD_Count> (1,435)
0

>  <Num_RotatableBonds> (1,435)
9

$$$$
PYR 41.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,436)
1436

>  <Formula> (1,436)
C17H13N3O7

>  <MolWeight> (1,436)
371.30102

>  <Item Name> (1,436)
PYR-41

>  <Catalog Number> (1,436)
S7129

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
E1 Activating

>  <Form> (1,436)
Free Base

>  <URL> (1,436)
http://www.selleckchem.com/products/pyr-41.html

>  <CAS Number> (1,436)
418805-02-4

>  <ALogP> (1,436)
1.87

>  <HBA_Count> (1,436)
5

>  <HBD_Count> (1,436)
1

>  <Num_RotatableBonds> (1,436)
6

$$$$
spiramycin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,437)
1437

>  <Formula> (1,437)
C43H74N2O14

>  <MolWeight> (1,437)
843.05266

>  <Item Name> (1,437)
Spiramycin

>  <Catalog Number> (1,437)
S4082

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
Antifection

>  <Form> (1,437)
Free Base

>  <URL> (1,437)
http://www.selleckchem.com/products/spiramycin.html

>  <CAS Number> (1,437)
8025-81-8

>  <ALogP> (1,437)
2.049

>  <HBA_Count> (1,437)
10

>  <HBD_Count> (1,437)
3

>  <Num_RotatableBonds> (1,437)
11

$$$$
Voglibose.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,438)
1438

>  <Formula> (1,438)
C10H21NO7

>  <MolWeight> (1,438)
267.27624

>  <Item Name> (1,438)
Voglibose

>  <Catalog Number> (1,438)
S4101

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
Others

>  <Form> (1,438)
Free Base

>  <URL> (1,438)
http://www.selleckchem.com/products/voglibose.html

>  <CAS Number> (1,438)
83480-29-9

>  <ALogP> (1,438)
-4.083

>  <HBA_Count> (1,438)
0

>  <HBD_Count> (1,438)
7

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5

$$$$
Bromosporine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,439)
1439

>  <Formula> (1,439)
C17H20N6O4S

>  <MolWeight> (1,439)
404.4435

>  <Item Name> (1,439)
Bromosporine

>  <Catalog Number> (1,439)
S7233

>  <Synonyms> (1,439)
N/A

>  <Target> (1,439)
Epigenetic Reader Domain

>  <Form> (1,439)
Free Base

>  <URL> (1,439)
http://www.selleckchem.com/products/bromosporine.html

>  <ALogP> (1,439)
1.57

>  <HBA_Count> (1,439)
7

>  <HBD_Count> (1,439)
2

>  <Num_RotatableBonds> (1,439)
6

$$$$
Azaperone.cdx
csChFnd80/05111810222D

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    4.2338    1.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,440)
1440

>  <Formula> (1,440)
C19H22FN3O

>  <MolWeight> (1,440)
327.3958832

>  <Item Name> (1,440)
Azaperone

>  <Catalog Number> (1,440)
S4219

>  <Synonyms> (1,440)
N/A

>  <Target> (1,440)
Dopamine Receptor

>  <Form> (1,440)
Free Base

>  <URL> (1,440)
http://www.selleckchem.com/products/azaperone.html

>  <CAS Number> (1,440)
1649-18-9

>  <ALogP> (1,440)
3.368

>  <HBA_Count> (1,440)
2

>  <HBD_Count> (1,440)
0

>  <Num_RotatableBonds> (1,440)
6

$$$$
Benzbromarone .cdx
csChFnd80/05111810222D

 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
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 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,441)
1441

>  <Formula> (1,441)
C17H12Br2O3

>  <MolWeight> (1,441)
424.08338

>  <Item Name> (1,441)
Benzbromarone

>  <Catalog Number> (1,441)
S4221

>  <Synonyms> (1,441)
N/A

>  <Target> (1,441)
P450 (e.g. CYP17)

>  <Form> (1,441)
Free Base

>  <URL> (1,441)
http://www.selleckchem.com/products/benzbromarone.html

>  <CAS Number> (1,441)
3562-84-3

>  <ALogP> (1,441)
5.604

>  <HBA_Count> (1,441)
2

>  <HBD_Count> (1,441)
1

>  <Num_RotatableBonds> (1,441)
3

$$$$
Benzethonium chloride.cdx
csChFnd80/05111810222D

 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
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    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (1,442)
1442

>  <Formula> (1,442)
C27H42ClNO2

>  <MolWeight> (1,442)
448.08088

>  <Item Name> (1,442)
Benzethonium chloride

>  <Catalog Number> (1,442)
S4162

>  <Synonyms> (1,442)
N/A

>  <Target> (1,442)
AChR

>  <Form> (1,442)
Chloride

>  <URL> (1,442)
http://www.selleckchem.com/products/benzethonium-chloride.html

>  <CAS Number> (1,442)
121-54-0

>  <ALogP> (1,442)
2.147

>  <HBA_Count> (1,442)
2

>  <HBD_Count> (1,442)
0

>  <Num_RotatableBonds> (1,442)
12

$$$$
Benzoic acid .cdx
csChFnd80/05111810222D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,443)
1443

>  <Formula> (1,443)
C7H6O2

>  <MolWeight> (1,443)
122.12134

>  <Item Name> (1,443)
Benzoic acid

>  <Catalog Number> (1,443)
S4161

>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
Others

>  <Form> (1,443)
Free Base

>  <URL> (1,443)
http://www.selleckchem.com/products/benzoic-acid.html

>  <CAS Number> (1,443)
65-85-0

>  <ALogP> (1,443)
1.459

>  <HBA_Count> (1,443)
1

>  <HBD_Count> (1,443)
0

>  <Num_RotatableBonds> (1,443)
1

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/05111810222D

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    5.3345    8.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7264    9.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (1,444)
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Penicillin G Sodium

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Antifection

>  <Form> (1,444)
Sodium Salt

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csChFnd80/05111810222D

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>  <Formula> (1,445)
C19H20ClNO4

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Bezafibrate

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S4159

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N/A

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PPAR

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Free Base

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$$$$
chlorocresol.cdx
csChFnd80/05111810222D

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1446

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C7H7ClO

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Chlorocresol

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N/A

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Calcium Channel

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Free Base

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Chromocarb.cdx
csChFnd80/05111810222D

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$$$$
Clofibric acid.cdx
csChFnd80/05111810222D

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>  <Formula> (1,448)
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Clofibric acid

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PPAR

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$$$$
Cysteamine HCl.cdx
csChFnd80/05111810222D

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Cysteamine HCl

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$$$$
Dibenzothiophene.cdx
csChFnd80/05111810222D

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$$$$
Erythritol.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,451)
1451

>  <Formula> (1,451)
C4H10O4

>  <MolWeight> (1,451)
122.1198

>  <Item Name> (1,451)
Erythritol

>  <Catalog Number> (1,451)
S4224

>  <Synonyms> (1,451)
N/A

>  <Target> (1,451)
Others

>  <Form> (1,451)
Free Base

>  <URL> (1,451)
http://www.selleckchem.com/products/erythritol.html

>  <CAS Number> (1,451)
149-32-6

>  <ALogP> (1,451)
-1.919

>  <HBA_Count> (1,451)
0

>  <HBD_Count> (1,451)
4

>  <Num_RotatableBonds> (1,451)
3

$$$$
fidaxomicin.cdx
csChFnd80/05111810222D

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M  CFW   8 B_NG_STER 2
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M  END
>  <Mol_ID> (1,452)
1452

>  <Formula> (1,452)
C52H74Cl2O18

>  <MolWeight> (1,452)
1058.03916

>  <Item Name> (1,452)
Fidaxomicin

>  <Catalog Number> (1,452)
S4227

>  <Synonyms> (1,452)
N/A

>  <Target> (1,452)
DNA/RNA Synthes

>  <Form> (1,452)
Free Base

>  <URL> (1,452)
http://www.selleckchem.com/products/fidaxomicin.html

>  <CAS Number> (1,452)
873857-62-6

>  <ALogP> (1,452)
7.774

>  <HBA_Count> (1,452)
11

>  <HBD_Count> (1,452)
7

>  <Num_RotatableBonds> (1,452)
15

$$$$
Fluorometholone Acetate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,453)
1453

>  <Formula> (1,453)
C24H31FO5

>  <MolWeight> (1,453)
418.4983432

>  <Item Name> (1,453)
Fluorometholone Acetate

>  <Catalog Number> (1,453)
S4228

>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
Glucocorticoid Receptor

>  <Form> (1,453)
Free Base

>  <URL> (1,453)
http://www.selleckchem.com/products/fluorometholone-acetate.html

>  <CAS Number> (1,453)
3801-06-7

>  <ALogP> (1,453)
2.691

>  <HBA_Count> (1,453)
4

>  <HBD_Count> (1,453)
1

>  <Num_RotatableBonds> (1,453)
3

$$$$
Isosorbide.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,454)
1454

>  <Formula> (1,454)
C6H10O4

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Isosorbide

>  <Catalog Number> (1,454)
S4204

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
Others

>  <Form> (1,454)
Free Base

>  <URL> (1,454)
http://www.selleckchem.com/products/isosorbide.html

>  <CAS Number> (1,454)
652-67-5

>  <ALogP> (1,454)
-1.408

>  <HBA_Count> (1,454)
2

>  <HBD_Count> (1,454)
2

>  <Num_RotatableBonds> (1,454)
0

$$$$
Liothyronine Sodium.cdx
csChFnd80/05111810222D

 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
    6.0703    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8574    4.2003    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4259    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2129    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9217    3.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1347    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3475    3.5012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.3916    3.5077    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
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 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,455)
1455

>  <Formula> (1,455)
C15H11I3NNaO4

>  <MolWeight> (1,455)
672.95532

>  <Item Name> (1,455)
Liothyronine Sodium

>  <Catalog Number> (1,455)
S4217

>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
Others

>  <Form> (1,455)
Free Base

>  <URL> (1,455)
http://www.selleckchem.com/products/liothyronine-sodium.html

>  <CAS Number> (1,455)
55-06-1

>  <ALogP> (1,455)
2.452

>  <HBA_Count> (1,455)
1

>  <HBD_Count> (1,455)
2

>  <Num_RotatableBonds> (1,455)
5

$$$$
mevastatin.cdx
csChFnd80/05111810222D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
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 16 17  2  0  0  0  0
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 26 22  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> (1,456)
1456

>  <Formula> (1,456)
C23H34O5

>  <MolWeight> (1,456)
390.51306

>  <Item Name> (1,456)
Mevastatin

>  <Catalog Number> (1,456)
S4223

>  <Synonyms> (1,456)
N/A

>  <Target> (1,456)
HMG-CoA Reductase

>  <Form> (1,456)
Free Base

>  <URL> (1,456)
http://www.selleckchem.com/products/mevastatin.html

>  <CAS Number> (1,456)
73573-88-3

>  <ALogP> (1,456)
3.966

>  <HBA_Count> (1,456)
4

>  <HBD_Count> (1,456)
1

>  <Num_RotatableBonds> (1,456)
7

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/05111810222D

 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
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  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> (1,457)
1457

>  <Formula> (1,457)
C11H18ClNO

>  <MolWeight> (1,457)
215.71972

>  <Item Name> (1,457)
Mexiletine HCl

>  <Catalog Number> (1,457)
S4225

>  <Synonyms> (1,457)
N/A

>  <Target> (1,457)
Sodium Channel

>  <Form> (1,457)
Hydrochloride

>  <URL> (1,457)
http://www.selleckchem.com/products/mexiletine-hcl.html

>  <CAS Number> (1,457)
5370-01-4

>  <ALogP> (1,457)
2.716

>  <HBA_Count> (1,457)
1

>  <HBD_Count> (1,457)
1

>  <Num_RotatableBonds> (1,457)
3

$$$$
Montelukast sodium.cdx
csChFnd80/05111810222D

 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
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   14.0967    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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   11.6719    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
 14  1  2  0  0  0  0
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 18  2  1  0  0  0  0
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 30  9  1  0  0  0  0
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 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> (1,458)
1458

>  <Formula> (1,458)
C35H35ClNNaO3S

>  <MolWeight> (1,458)
608.16507

>  <Item Name> (1,458)
Montelukast Sodium

>  <Catalog Number> (1,458)
S4211

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
LTR

>  <Form> (1,458)
Sodium Salt

>  <URL> (1,458)
http://www.selleckchem.com/products/montelukast-sodium.html

>  <CAS Number> (1,458)
151767-02-1

>  <ALogP> (1,458)
6.81

>  <HBA_Count> (1,458)
1

>  <HBD_Count> (1,458)
0

>  <Num_RotatableBonds> (1,458)
12

$$$$
Nithiamide.cdx
csChFnd80/05111810222D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,459)
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>  <Formula> (1,459)
C5H5N3O3S

>  <MolWeight> (1,459)
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Nithiamide

>  <Catalog Number> (1,459)
S4232

>  <Synonyms> (1,459)
N/A

>  <Target> (1,459)
Antifection

>  <Form> (1,459)
Free Base

>  <URL> (1,459)
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>  <CAS Number> (1,459)
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2

$$$$
NSC 405020.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,460)
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>  <Formula> (1,460)
C12H15Cl2NO

>  <MolWeight> (1,460)
260.1596

>  <Item Name> (1,460)
NSC 405020

>  <Catalog Number> (1,460)
S8072

>  <Synonyms> (1,460)
STK029746

>  <Target> (1,460)
MMP

>  <Form> (1,460)
Free Base

>  <URL> (1,460)
http://www.selleckchem.com/products/nsc-405020.html

>  <CAS Number> (1,460)
7497-07-6

>  <ALogP> (1,460)
4.073

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1

>  <HBD_Count> (1,460)
1

>  <Num_RotatableBonds> (1,460)
4

$$$$
Oxaprozin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,461)
1461

>  <Formula> (1,461)
C18H15NO3

>  <MolWeight> (1,461)
293.3166

>  <Item Name> (1,461)
Oxaprozin

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S4230

>  <Synonyms> (1,461)
N/A

>  <Target> (1,461)
COX

>  <Form> (1,461)
Free Base

>  <URL> (1,461)
http://www.selleckchem.com/products/oxaprozin.html

>  <CAS Number> (1,461)
21256-18-8

>  <ALogP> (1,461)
3.59

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3

>  <HBD_Count> (1,461)
0

>  <Num_RotatableBonds> (1,461)
5

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,462)
1462

>  <Formula> (1,462)
C17H29ClN2O3

>  <MolWeight> (1,462)
344.87676

>  <Item Name> (1,462)
Oxybuprocaine HCl

>  <Catalog Number> (1,462)
S4229

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
Sodium Channel

>  <Form> (1,462)
Hydrochloride

>  <URL> (1,462)
http://www.selleckchem.com/products/oxybuprocaine-hcl.html

>  <CAS Number> (1,462)
5987-82-6

>  <ALogP> (1,462)
3.469

>  <HBA_Count> (1,462)
3

>  <HBD_Count> (1,462)
1

>  <Num_RotatableBonds> (1,462)
11

$$$$
pheniramine maleate .cdx
csChFnd80/05111810222D

 26 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,463)
1463

>  <Formula> (1,463)
C20H24N2O4

>  <MolWeight> (1,463)
356.41556

>  <Item Name> (1,463)
Pheniramine Maleate

>  <Catalog Number> (1,463)
S4045

>  <Synonyms> (1,463)
N/A

>  <Target> (1,463)
Histamine Receptor

>  <Form> (1,463)
Maleate

>  <URL> (1,463)
http://www.selleckchem.com/products/pheniramine-maleate.html

>  <CAS Number> (1,463)
132-20-7

>  <ALogP> (1,463)
0.036

>  <HBA_Count> (1,463)
3

>  <HBD_Count> (1,463)
0

>  <Num_RotatableBonds> (1,463)
7

$$$$
Pilocarpine HCl.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,464)
1464

>  <Formula> (1,464)
C11H17ClN2O2

>  <MolWeight> (1,464)
244.71788

>  <Item Name> (1,464)
Pilocarpine HCl

>  <Catalog Number> (1,464)
S4231

>  <Synonyms> (1,464)
N/A

>  <Target> (1,464)
AChR

>  <Form> (1,464)
HCl

>  <URL> (1,464)
http://www.selleckchem.com/products/pilocarpine-hcl.html

>  <CAS Number> (1,464)
54-71-7

>  <ALogP> (1,464)
1.347

>  <HBA_Count> (1,464)
3

>  <HBD_Count> (1,464)
0

>  <Num_RotatableBonds> (1,464)
3

$$$$
Piperacillin Sodium.cdx
csChFnd80/05111810222D

 37 39  0  0  0  0  0  0  0  0999 V2000
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Piperacillin Sodium

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N/A

>  <Target> (1,465)
Antifection

>  <Form> (1,465)
Sodium Salt

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http://www.selleckchem.com/products/piperacillin-sodium.html

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59703-84-3

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$$$$
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csChFnd80/05111810222D

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>  <Formula> (1,466)
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Tolperisone HCl

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>  <Synonyms> (1,466)
N/A

>  <Target> (1,466)
Sodium Channel

>  <Form> (1,466)
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http://www.selleckchem.com/products/tolperisone-hcl.html

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3644-61-9

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$$$$
Zoxazolamine.cdx
csChFnd80/05111810222D

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61-80-3

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AZD1080.cdx
csChFnd80/05111810222D

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GSK-3

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612487-72-6

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csChFnd80/05111810222D

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Lomeguatrib

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PaTrin-2

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DNA Methyltransferase

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csChFnd80/05111810222D

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    9.8183    2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,470)
1470

>  <Formula> (1,470)
C11H14N4S

>  <MolWeight> (1,470)
234.32066

>  <Item Name> (1,470)
NSC319726

>  <Catalog Number> (1,470)
S7149

>  <Synonyms> (1,470)
N/A

>  <Target> (1,470)
p53

>  <Form> (1,470)
Free Base

>  <URL> (1,470)
http://www.selleckchem.com/products/nsc319726.html

>  <CAS Number> (1,470)
71555-25-4

>  <ALogP> (1,470)
1.906

>  <HBA_Count> (1,470)
2

>  <HBD_Count> (1,470)
1

>  <Num_RotatableBonds> (1,470)
4

$$$$
Prucalopride succinat.cdx
csChFnd80/05111810222D

 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
    3.6373    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3095    0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4421    1.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7093    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6094    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7094    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1094    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7093    6.0623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
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  9 13  1  0  0  0  0
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 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
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 30 31  1  0  0  0  0
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 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> (1,471)
1471

>  <Formula> (1,471)
C22H32ClN3O7

>  <MolWeight> (1,471)
485.95838

>  <Item Name> (1,471)
Prucalopride Succinat

>  <Catalog Number> (1,471)
S4247

>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
5-HT Receptor

>  <Form> (1,471)
Succinat

>  <URL> (1,471)
http://www.selleckchem.com/products/prucalopride-succinat.html

>  <CAS Number> (1,471)
179474-85-2

>  <ALogP> (1,471)
-2.338

>  <HBA_Count> (1,471)
5

>  <HBD_Count> (1,471)
2

>  <Num_RotatableBonds> (1,471)
9

$$$$
Bromfenac sodium.cdx
csChFnd80/05111810222D

 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
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    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
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   10.1502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  3  6  1  0  0  0  0
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 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> (1,472)
1472

>  <Formula> (1,472)
C15H11BrNNaO3

>  <MolWeight> (1,472)
356.14651

>  <Item Name> (1,472)
Bromfenac Sodium

>  <Catalog Number> (1,472)
S4248

>  <Synonyms> (1,472)
N/A

>  <Target> (1,472)
COX

>  <Form> (1,472)
Sodium Salt

>  <URL> (1,472)
http://www.selleckchem.com/products/bromfenac-sodium.html

>  <CAS Number> (1,472)
91714-93-1

>  <ALogP> (1,472)
1.426

>  <HBA_Count> (1,472)
1

>  <HBD_Count> (1,472)
1

>  <Num_RotatableBonds> (1,472)
4

$$$$
Flopropione.cdx
csChFnd80/05111810222D

 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
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    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
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    0.0000    1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2  5  1  0  0  0  0
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  9 12  1  0  0  0  0
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M  END
>  <Mol_ID> (1,473)
1473

>  <Formula> (1,473)
C9H10O4

>  <MolWeight> (1,473)
182.1733

>  <Item Name> (1,473)
Flopropione

>  <Catalog Number> (1,473)
S4249

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
5-HT Receptor

>  <Form> (1,473)
Free Base

>  <URL> (1,473)
http://www.selleckchem.com/products/flopropione.html

>  <CAS Number> (1,473)
2295-58-1

>  <ALogP> (1,473)
1.51

>  <HBA_Count> (1,473)
1

>  <HBD_Count> (1,473)
3

>  <Num_RotatableBonds> (1,473)
2

$$$$
S4246.cdx
csChFnd80/05111810222D

 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
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A   12
relative stereochemistry
M  END
>  <Mol_ID> (1,474)
1474

>  <Formula> (1,474)
C9H12ClNR

>  <MolWeight> (1,474)
169.65128

>  <Item Name> (1,474)
Tranylcypromine (2-PCPA) HCl

>  <Catalog Number> (1,474)
S4246

>  <Synonyms> (1,474)
N/A

>  <Target> (1,474)
MAO

>  <Form> (1,474)
Hydrochloride

>  <URL> (1,474)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

>  <CAS Number> (1,474)
4548-34-9

>  <ALogP> (1,474)
2.309

>  <HBA_Count> (1,474)
0

>  <HBD_Count> (1,474)
1

>  <Num_RotatableBonds> (1,474)
1

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/05111810222D

 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
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   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
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   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
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  3  4  1  0  0  0  0
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  1  6  2  0  0  0  0
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 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> (1,475)
1475

>  <Formula> (1,475)
C11H12N4O3S

>  <MolWeight> (1,475)
280.30298

>  <Item Name> (1,475)
Sulfamethoxypyridazine

>  <Catalog Number> (1,475)
S4250

>  <Synonyms> (1,475)
N/A

>  <Target> (1,475)
Antifection

>  <Form> (1,475)
Free Base

>  <URL> (1,475)
http://www.selleckchem.com/products/sulfamethoxypyridazine.html

>  <CAS Number> (1,475)
80-35-3

>  <ALogP> (1,475)
1.014

>  <HBA_Count> (1,475)
5

>  <HBD_Count> (1,475)
2

>  <Num_RotatableBonds> (1,475)
4

$$$$
Phenothiazine.cdx
csChFnd80/05111810222D

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    2.4326    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,476)
1476

>  <Formula> (1,476)
C12H9NS

>  <MolWeight> (1,476)
199.27156

>  <Item Name> (1,476)
Phenothiazine

>  <Catalog Number> (1,476)
S4251

>  <Synonyms> (1,476)
N/A

>  <Target> (1,476)
Dopamine Receptor

>  <Form> (1,476)
Free Base

>  <URL> (1,476)
http://www.selleckchem.com/products/phenothiazine.html

>  <CAS Number> (1,476)
92-84-2

>  <ALogP> (1,476)
3.668

>  <HBA_Count> (1,476)
0

>  <HBD_Count> (1,476)
1

>  <Num_RotatableBonds> (1,476)
0

$$$$
Mechlorethamine HCl.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,477)
1477

>  <Formula> (1,477)
C5H12Cl3N

>  <MolWeight> (1,477)
192.51448

>  <Item Name> (1,477)
Mechlorethamine HCl

>  <Catalog Number> (1,477)
S4252

>  <Synonyms> (1,477)
N/A

>  <Target> (1,477)
DNA/RNA Synthesis

>  <Form> (1,477)
Hydrochloride

>  <URL> (1,477)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

>  <CAS Number> (1,477)
55-86-7

>  <ALogP> (1,477)
2.032

>  <HBA_Count> (1,477)
0

>  <HBD_Count> (1,477)
0

>  <Num_RotatableBonds> (1,477)
4

$$$$
Epinastine HCl.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,478)
1478

>  <Formula> (1,478)
C16H16ClN3

>  <MolWeight> (1,478)
285.77134

>  <Item Name> (1,478)
Epinastine HCl

>  <Catalog Number> (1,478)
S4253

>  <Synonyms> (1,478)
N/A

>  <Target> (1,478)
Histamine Receptor

>  <Form> (1,478)
Hydrochloride

>  <URL> (1,478)
http://www.selleckchem.com/products/epinastine-hcl.html

>  <CAS Number> (1,478)
108929-04-0

>  <ALogP> (1,478)
3.164

>  <HBA_Count> (1,478)
1

>  <HBD_Count> (1,478)
1

>  <Num_RotatableBonds> (1,478)
0

$$$$
AZD3514.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,479)
1479

>  <Formula> (1,479)
C25H32F3N7O2

>  <MolWeight> (1,479)
519.5624896

>  <Item Name> (1,479)
AZD3514

>  <Catalog Number> (1,479)
S7040

>  <Synonyms> (1,479)
N/A

>  <Target> (1,479)
Androgen Receptor

>  <Form> (1,479)
Free Base

>  <URL> (1,479)
http://www.selleckchem.com/products/azd3514.html

>  <CAS Number> (1,479)
1240299-33-5

>  <ALogP> (1,479)
2.235

>  <HBA_Count> (1,479)
5

>  <HBD_Count> (1,479)
0

>  <Num_RotatableBonds> (1,479)
7

$$$$
PD123319.cdx
csChFnd80/05111810222D

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M  END
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>  <Formula> (1,480)
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>  <MolWeight> (1,480)
508.61078

>  <Item Name> (1,480)
PD123319

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S7098

>  <Synonyms> (1,480)
N/A

>  <Target> (1,480)
RAAS

>  <Form> (1,480)
Free Base

>  <URL> (1,480)
http://www.selleckchem.com/products/pd123319.html

>  <CAS Number> (1,480)
130663-39-7

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4.593

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$$$$
SKI II (SphK-I2).cdx
csChFnd80/05111810222D

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M  END
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1481

>  <Formula> (1,481)
C15H11ClN2OS

>  <MolWeight> (1,481)
302.77864

>  <Item Name> (1,481)
SKI II

>  <Catalog Number> (1,481)
S7176

>  <Synonyms> (1,481)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (1,481)
S1P Receptor

>  <Form> (1,481)
Free Base

>  <URL> (1,481)
http://www.selleckchem.com/products/ski-ii.html

>  <CAS Number> (1,481)
312636-16-1

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4.746

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3

$$$$
HA14-1.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,482)
1482

>  <Formula> (1,482)
C17H17BrN2O5

>  <MolWeight> (1,482)
409.23128

>  <Item Name> (1,482)
HA14-1

>  <Catalog Number> (1,482)
S1071

>  <Synonyms> (1,482)
HA141

>  <Target> (1,482)
Bcl-2

>  <Form> (1,482)
Free Base

>  <URL> (1,482)
http://www.selleckchem.com/products/HA14-1.html

>  <CAS Number> (1,482)
65673-63-4

>  <ALogP> (1,482)
2.511

>  <HBA_Count> (1,482)
5

>  <HBD_Count> (1,482)
1

>  <Num_RotatableBonds> (1,482)
7

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/05111810222D

 25 27  0  0  0  0  0  0  0  0999 V2000
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1483

>  <Formula> (1,483)
C16H17N3O4S

>  <MolWeight> (1,483)
347.38888

>  <Item Name> (1,483)
Cephalexin (Cefalexin)

>  <Catalog Number> (1,483)
S1502

>  <Synonyms> (1,483)
Cefalexin, Alcephin, Cefablan, keflex,Cefadin, Tepaxin

>  <Target> (1,483)
Antifection

>  <Form> (1,483)
Free Base

>  <URL> (1,483)
http://www.selleckchem.com/products/Cephalexin-(Cefalexin).html

>  <CAS Number> (1,483)
15686-71-2

>  <ALogP> (1,483)
-2.255

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3

>  <HBD_Count> (1,483)
2

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4

$$$$
Bazedoxifene acetate.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,484)
1484

>  <Formula> (1,484)
C32H38N2O5

>  <MolWeight> (1,484)
530.65452

>  <Item Name> (1,484)
Bazedoxifene Acetate

>  <Catalog Number> (1,484)
S2167

>  <Synonyms> (1,484)
N/A

>  <Target> (1,484)
Estrogen/progestogen Receptor

>  <Form> (1,484)
Acetate

>  <URL> (1,484)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

>  <CAS Number> (1,484)
198481-33-3

>  <ALogP> (1,484)
3.981

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2

>  <HBD_Count> (1,484)
2

>  <Num_RotatableBonds> (1,484)
7

$$$$
Aloe-emodin.cdx
csChFnd80/05111810222D

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Aloe-emodin

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S2259

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N/A

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Antifection

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Free Base

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http://www.selleckchem.com/products/Aloe-emodin.html

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481-72-1

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csChFnd80/05111810222D

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OC000459

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S2822

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N/A

>  <Target> (1,486)
GPR
GPR

>  <Form> (1,486)
Free Base

>  <URL> (1,486)
http://www.selleckchem.com/products/oc000459.html

>  <CAS Number> (1,486)
851723-84-7, 950688-14-9 (sodium salt)

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$$$$
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csChFnd80/05111810222D

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Verapamil HCl

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S4202

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N/A

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Calcium Channel

>  <Form> (1,487)
Hydrochloride

>  <URL> (1,487)
http://www.selleckchem.com/products/verapami-hcl.html

>  <CAS Number> (1,487)
152-11-4

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$$$$
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csChFnd80/05111810222D

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>  <Formula> (1,488)
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VX-745

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>  <Target> (1,488)
p38 MAPK

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Free Base

>  <URL> (1,488)
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>  <CAS Number> (1,488)
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$$$$
untitled.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,489)
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>  <Formula> (1,489)
C13H16N6O4

>  <MolWeight> (1,489)
320.30394

>  <Item Name> (1,489)
Triciribine

>  <Catalog Number> (1,489)
S1117

>  <Synonyms> (1,489)
N/A

>  <Target> (1,489)
Akt

>  <Form> (1,489)
Free Base

>  <URL> (1,489)
http://www.selleckchem.com/products/Triciribine.html

>  <CAS Number> (1,489)
35943-35-2

>  <ALogP> (1,489)
-1.119

>  <HBA_Count> (1,489)
4

>  <HBD_Count> (1,489)
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>  <Num_RotatableBonds> (1,489)
2

$$$$
AZD 1480.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,490)
1490

>  <Formula> (1,490)
C14H14ClFN8

>  <MolWeight> (1,490)
348.7659632

>  <Item Name> (1,490)
AZD1480

>  <Catalog Number> (1,490)
S2162

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
JAK

>  <Form> (1,490)
Free Base

>  <URL> (1,490)
http://www.selleckchem.com/products/AZD1480.html

>  <CAS Number> (1,490)
935666-88-9, 1260222-79-4 (TFA)

>  <ALogP> (1,490)
2.645

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5

>  <HBD_Count> (1,490)
3

>  <Num_RotatableBonds> (1,490)
5

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/05111810222D

 30 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,491)
1491

>  <Formula> (1,491)
C23H32Cl3N3O

>  <MolWeight> (1,491)
472.87868

>  <Item Name> (1,491)
Quinacrine 2HCl

>  <Catalog Number> (1,491)
S4255

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
Phospholipase (e.g. PLA)

>  <Form> (1,491)
Dihydrochloride

>  <URL> (1,491)
http://www.selleckchem.com/products/quinacrine-2hcl.html

>  <CAS Number> (1,491)
69-05-6

>  <ALogP> (1,491)
6.43

>  <HBA_Count> (1,491)
2

>  <HBD_Count> (1,491)
1

>  <Num_RotatableBonds> (1,491)
9

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,492)
1492

>  <Formula> (1,492)
C17H15BrF2N4O3

>  <MolWeight> (1,492)
441.2268064

>  <Item Name> (1,492)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Catalog Number> (1,492)
S7007

>  <Synonyms> (1,492)
N/A

>  <Target> (1,492)
MEK

>  <Form> (1,492)
Free Base

>  <URL> (1,492)
http://www.selleckchem.com/products/mek162.html

>  <CAS Number> (1,492)
606143-89-9

>  <ALogP> (1,492)
2.775

>  <HBA_Count> (1,492)
3

>  <HBD_Count> (1,492)
3

>  <Num_RotatableBonds> (1,492)
6

$$$$
brefeldin A.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,493)
1493

>  <Formula> (1,493)
C16H24O4

>  <MolWeight> (1,493)
280.35936

>  <Item Name> (1,493)
Brefeldin A

>  <Catalog Number> (1,493)
S7046

>  <Synonyms> (1,493)
BFA

>  <Target> (1,493)
ATPase

>  <Form> (1,493)
Free Base

>  <URL> (1,493)
http://www.selleckchem.com/products/brefeldin-a.html

>  <CAS Number> (1,493)
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csChFnd80/05111810222D

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GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

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csChFnd80/05111810222D

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OAC1.cdx
csChFnd80/05111810222D

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RepSox (E-616452, SJN 2511).cdx
csChFnd80/05111810222D

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RGFP966.cdx
csChFnd80/05111810222D

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csChFnd80/05111810222D

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csChFnd80/05111810222D

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¦Â-Lapachone, ARQ-501

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$$$$
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M  END
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ZM 39923 HCl

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S8004

>  <Synonyms> (1,507)
N/A

>  <Target> (1,507)
JAK

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HCl

>  <URL> (1,507)
http://www.selleckchem.com/products/zm-39923-hcl.html

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1021868-92-7

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$$$$
dynasore .cdx
csChFnd80/05111810222D

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M  END
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C18H14N2O4

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Dynasore

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S8047

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
Dynamin

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Free Base

>  <URL> (1,508)
http://www.selleckchem.com/products/dynasore.html

>  <CAS Number> (1,508)
304448-55-3

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2.865

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3

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/05111810222D

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1509

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C12H11N3O

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PluriSIn #1 (NSC 14613)

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S8076

>  <Synonyms> (1,509)
N/A

>  <Target> (1,509)
Dehydrogenase

>  <Form> (1,509)
Free Base

>  <URL> (1,509)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

>  <CAS Number> (1,509)
91396-88-2

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1.486

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>  <HBD_Count> (1,509)
2

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3

$$$$
SGC 0946.cdx
csChFnd80/05111810222D

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1510

>  <Formula> (1,510)
C28H40BrN7O4

>  <MolWeight> (1,510)
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SGC 0946

>  <Catalog Number> (1,510)
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>  <Synonyms> (1,510)
N/A

>  <Target> (1,510)
Histone Methyltransferase

>  <Form> (1,510)
Free Base

>  <URL> (1,510)
http://www.selleckchem.com/products/sgc-0946.html

>  <ALogP> (1,510)
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5

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10

$$$$
Erastin.cdx
csChFnd80/05111810222D

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GPR

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 18 20  2  0  0  0  0
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 26 21  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,516)
1516

>  <Formula> (1,516)
C27H23N7O

>  <MolWeight> (1,516)
461.51782

>  <Item Name> (1,516)
SGI-1027

>  <Catalog Number> (1,516)
S7276

>  <Synonyms> (1,516)
DNA Methyltransferase Inhibitor II

>  <Target> (1,516)
DNA Methyltransferase

>  <Form> (1,516)
Free Base

>  <URL> (1,516)
http://www.selleckchem.com/products/sgi-1027.html

>  <CAS Number> (1,516)
1020149-73-8

>  <ALogP> (1,516)
4.718

>  <HBA_Count> (1,516)
4

>  <HBD_Count> (1,516)
4

>  <Num_RotatableBonds> (1,516)
6

$$$$
SRPIN340.cdx
csChFnd80/05111810222D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,517)
1517

>  <Formula> (1,517)
C18H18F3N3O

>  <MolWeight> (1,517)
349.3502296

>  <Item Name> (1,517)
SRPIN340

>  <Catalog Number> (1,517)
S7270

>  <Synonyms> (1,517)
N/A

>  <Target> (1,517)
Others

>  <Form> (1,517)
Free Base

>  <URL> (1,517)
http://www.selleckchem.com/products/srpin340.html

>  <CAS Number> (1,517)
218156-96-8

>  <ALogP> (1,517)
3.485

>  <HBA_Count> (1,517)
2

>  <HBD_Count> (1,517)
1

>  <Num_RotatableBonds> (1,517)
4

$$$$
ETP-46464.cdx
csChFnd80/05111810222D

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   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
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    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
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 20 15  1  0  0  0  0
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 24 19  1  0  0  0  0
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 31 34  1  0  0  0  0
 32 35  3  0  0  0  0
 12 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,518)
1518

>  <Formula> (1,518)
C30H22N4O2

>  <MolWeight> (1,518)
470.52128

>  <Item Name> (1,518)
ETP-46464

>  <Catalog Number> (1,518)
S8050

>  <Synonyms> (1,518)
N/A

>  <Target> (1,518)
mTOR

>  <Form> (1,518)
Free Base

>  <URL> (1,518)
http://www.selleckchem.com/products/etp-46464.html

>  <CAS Number> (1,518)
1345675-02-6

>  <ALogP> (1,518)
5.813

>  <HBA_Count> (1,518)
4

>  <HBD_Count> (1,518)
0

>  <Num_RotatableBonds> (1,518)
3

$$$$
Golgicide A.cdx
csChFnd80/05111810222D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.2000    0.0000 C   0  0  1  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
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    4.5587    6.2694    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
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  6  1  1  0  0  0  0
  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
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 12  7  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,519)
1519

>  <Formula> (1,519)
C17H14F2N2

>  <MolWeight> (1,519)
284.3032664

>  <Item Name> (1,519)
Golgicide A

>  <Catalog Number> (1,519)
S7266

>  <Synonyms> (1,519)
N/A

>  <Target> (1,519)
ATPase

>  <Form> (1,519)
Free Base

>  <URL> (1,519)
http://www.selleckchem.com/products/golgicide-a.html

>  <CAS Number> (1,519)
1139889-93-2

>  <ALogP> (1,519)
3.253

>  <HBA_Count> (1,519)
1

>  <HBD_Count> (1,519)
1

>  <Num_RotatableBonds> (1,519)
1

$$$$
XL388.cdx
csChFnd80/05111810222D

 32 35  0  0  0  0  0  0  0  0999 V2000
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    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,524)
1524

>  <Formula> (1,524)
C16H10F8N4O

>  <MolWeight> (1,524)
426.2640256

>  <Item Name> (1,524)
KPT-276

>  <Catalog Number> (1,524)
S7251

>  <Synonyms> (1,524)
N/A

>  <Target> (1,524)
CRM1

>  <Form> (1,524)
Free Base

>  <URL> (1,524)
http://www.selleckchem.com/products/kpt-276.html

>  <CAS Number> (1,524)
1421919-75-6

>  <ALogP> (1,524)
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>  <HBA_Count> (1,524)
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>  <HBD_Count> (1,524)
0

>  <Num_RotatableBonds> (1,524)
5

$$$$
Skepinone-L.cdx
csChFnd80/05111810222D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,525)
1525

>  <Formula> (1,525)
C24H21F2NO4

>  <MolWeight> (1,525)
425.4246464

>  <Item Name> (1,525)
Skepinone-L

>  <Catalog Number> (1,525)
S7214

>  <Synonyms> (1,525)
N/A

>  <Target> (1,525)
p38 MAPK

>  <Form> (1,525)
Free Base

>  <URL> (1,525)
http://www.selleckchem.com/products/skepinone-l.html

>  <CAS Number> (1,525)
1221485-83-1

>  <ALogP> (1,525)
4.729

>  <HBA_Count> (1,525)
2

>  <HBD_Count> (1,525)
3

>  <Num_RotatableBonds> (1,525)
6

$$$$
aminacrine.cdx
csChFnd80/05111810222D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.8275    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,526)
1526

>  <Formula> (1,526)
C13H10N2

>  <MolWeight> (1,526)
194.2319

>  <Item Name> (1,526)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Catalog Number> (1,526)
S4303

>  <Synonyms> (1,526)
Aminacrine

>  <Target> (1,526)
Others

>  <Form> (1,526)
Free Base

>  <URL> (1,526)
http://www.selleckchem.com/products/9-aminoacridine.html

>  <CAS Number> (1,526)
90-45-9

>  <ALogP> (1,526)
2.606

>  <HBA_Count> (1,526)
1

>  <HBD_Count> (1,526)
1

>  <Num_RotatableBonds> (1,526)
0

$$$$
anisotropine methylbromide.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (1,527)
1527

>  <Formula> (1,527)
C17H32BrNO2

>  <MolWeight> (1,527)
362.34548

>  <Item Name> (1,527)
anisotropine methylbromide

>  <Catalog Number> (1,527)
S4305

>  <Synonyms> (1,527)
N/A

>  <Target> (1,527)
Others

>  <Form> (1,527)
methylbromide

>  <URL> (1,527)
http://www.selleckchem.com/products/anisotropine-methylbromide.html

>  <CAS Number> (1,527)
80-50-2

>  <ALogP> (1,527)
-0.169

>  <HBA_Count> (1,527)
2

>  <HBD_Count> (1,527)
0

>  <Num_RotatableBonds> (1,527)
7

$$$$
benzthiazide.cdx
csChFnd80/05111810222D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,528)
1528

>  <Formula> (1,528)
C15H14ClN3O4S3

>  <MolWeight> (1,528)
431.93736

>  <Item Name> (1,528)
benzthiazide

>  <Catalog Number> (1,528)
S4308

>  <Synonyms> (1,528)
Benzothiazide

>  <Target> (1,528)
Others

>  <Form> (1,528)
Free Base

>  <URL> (1,528)
http://www.selleckchem.com/products/benzthiazide.html

>  <CAS Number> (1,528)
91-33-8

>  <ALogP> (1,528)
1.966

>  <HBA_Count> (1,528)
5

>  <HBD_Count> (1,528)
2

>  <Num_RotatableBonds> (1,528)
5

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/05111810222D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,529)
1529

>  <Formula> (1,529)
C28H29NO4

>  <MolWeight> (1,529)
443.53416

>  <Item Name> (1,529)
bephenium hydroxynaphthoate

>  <Catalog Number> (1,529)
S4389

>  <Synonyms> (1,529)
N/A

>  <Target> (1,529)
Others

>  <Form> (1,529)
hydroxynaphthoa

>  <URL> (1,529)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

>  <CAS Number> (1,529)
3818-50-6

>  <ALogP> (1,529)
2.833

>  <HBA_Count> (1,529)
1

>  <HBD_Count> (1,529)
1

>  <Num_RotatableBonds> (1,529)
7

$$$$
brucine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,530)
1530

>  <Formula> (1,530)
C23H30N2O9S

>  <MolWeight> (1,530)
510.5573

>  <Item Name> (1,530)
Brucine sulfate salt hydrate

>  <Catalog Number> (1,530)
S4390

>  <Synonyms> (1,530)
N/A

>  <Target> (1,530)
Others

>  <Form> (1,530)
sulphate
sulph

>  <URL> (1,530)
http://www.selleckchem.com/products/brucine.html

>  <CAS Number> (1,530)
652154-10-4

>  <ALogP> (1,530)
0.298

>  <HBA_Count> (1,530)
4

>  <HBD_Count> (1,530)
0

>  <Num_RotatableBonds> (1,530)
2

$$$$
calcium gluceptate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,531)
1531

>  <Formula> (1,531)
C14H26CaO16

>  <MolWeight> (1,531)
490.42464

>  <Item Name> (1,531)
Calcium Gluceptate

>  <Catalog Number> (1,531)
S4311

>  <Synonyms> (1,531)
N/A

>  <Target> (1,531)
Others

>  <Form> (1,531)
Gluceptate

>  <URL> (1,531)
http://www.selleckchem.com/products/calcium-gluceptate.html

>  <CAS Number> (1,531)
17140-60-2

>  <ALogP> (1,531)
-6.465

>  <HBA_Count> (1,531)
4

>  <HBD_Count> (1,531)
12

>  <Num_RotatableBonds> (1,531)
16

$$$$
camylofine chlorhydrate.cdx
csChFnd80/05111810222D

 25 23  0  0  0  0  0  0  0  0999 V2000
    7.2692    6.3064    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,532)
1532

>  <Formula> (1,532)
C19H34Cl2N2O2

>  <MolWeight> (1,532)
393.39146

>  <Item Name> (1,532)
camylofine chlorhydrate

>  <Catalog Number> (1,532)
S4391

>  <Synonyms> (1,532)
Camylofine Chlorhydrate

>  <Target> (1,532)
Others

>  <Form> (1,532)
chlorhydrate

>  <URL> (1,532)
http://www.selleckchem.com/products/camylofin-chlorhydrate.html

>  <CAS Number> (1,532)
54-30-8

>  <ALogP> (1,532)
4.391

>  <HBA_Count> (1,532)
2

>  <HBD_Count> (1,532)
1

>  <Num_RotatableBonds> (1,532)
12

$$$$
carbachol.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,533)
1533

>  <Formula> (1,533)
C6H15ClN2O2

>  <MolWeight> (1,533)
182.6485

>  <Item Name> (1,533)
carbachol

>  <Catalog Number> (1,533)
S4359

>  <Synonyms> (1,533)
Carbamylcholine

>  <Target> (1,533)
Others

>  <Form> (1,533)
Chloride

>  <URL> (1,533)
http://www.selleckchem.com/products/carbachol.html

>  <CAS Number> (1,533)
51-83-2

>  <ALogP> (1,533)
-4.079

>  <HBA_Count> (1,533)
2

>  <HBD_Count> (1,533)
1

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4

$$$$
carbadox.cdx
csChFnd80/05111810222D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,534)
1534

>  <Formula> (1,534)
C11H10N4O4

>  <MolWeight> (1,534)
262.2215

>  <Item Name> (1,534)
carbadox

>  <Catalog Number> (1,534)
S4312

>  <Synonyms> (1,534)
N/A

>  <Target> (1,534)
Others

>  <Form> (1,534)
Free Base

>  <URL> (1,534)
http://www.selleckchem.com/products/carbadox.html

>  <CAS Number> (1,534)
6804-07-5

>  <ALogP> (1,534)
-0.134

>  <HBA_Count> (1,534)
3

>  <HBD_Count> (1,534)
1

>  <Num_RotatableBonds> (1,534)
3

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/05111810222D

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 10  5  1  0  0  0  0
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 18 12  1  0  0  0  0
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 22 18  1  0  0  0  0
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 18 28  1  1  0  0  0
  9 29  1  1  0  0  0
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  2 31  1  1  0  0  0
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  3 35  1  0  0  0  0
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M  END
>  <Mol_ID> (1,535)
1535

>  <Formula> (1,535)
C34H48Na2O7

>  <MolWeight> (1,535)
614.72026

>  <Item Name> (1,535)
Carbenoxolone disodiuM

>  <Catalog Number> (1,535)
S4368

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
Others

>  <Form> (1,535)
disodiuM

>  <URL> (1,535)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

>  <CAS Number> (1,535)
7421-40-1

>  <ALogP> (1,535)
2.933

>  <HBA_Count> (1,535)
3

>  <HBD_Count> (1,535)
0

>  <Num_RotatableBonds> (1,535)
6

$$$$
clofoctol.cdx
csChFnd80/05111810222D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,536)
1536

>  <Formula> (1,536)
C21H26Cl2O

>  <MolWeight> (1,536)
365.33654

>  <Item Name> (1,536)
clofoctol

>  <Catalog Number> (1,536)
S4394

>  <Synonyms> (1,536)
N/A

>  <Target> (1,536)
Others

>  <Form> (1,536)
Free Base

>  <URL> (1,536)
http://www.selleckchem.com/products/clofoctol.html

>  <CAS Number> (1,536)
37693-01-9

>  <ALogP> (1,536)
7.662

>  <HBA_Count> (1,536)
0

>  <HBD_Count> (1,536)
1

>  <Num_RotatableBonds> (1,536)
5

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/05111810222D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,537)
1537

>  <Formula> (1,537)
C19H36ClNO2

>  <MolWeight> (1,537)
345.94764

>  <Item Name> (1,537)
DicycloMine  Hydrochloride

>  <Catalog Number> (1,537)
S4373

>  <Synonyms> (1,537)
Dicycloverine HCl

>  <Target> (1,537)
Others

>  <Form> (1,537)
Hydrochloride

>  <URL> (1,537)
http://www.selleckchem.com/products/dicyclomine-hcl.html

>  <CAS Number> (1,537)
67-92-5

>  <ALogP> (1,537)
5.487

>  <HBA_Count> (1,537)
2

>  <HBD_Count> (1,537)
0

>  <Num_RotatableBonds> (1,537)
8

$$$$
diperodon hydrochloride.cdx
csChFnd80/05111810222D

 30 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,538)
1538

>  <Formula> (1,538)
C22H28ClN3O4

>  <MolWeight> (1,538)
433.92842

>  <Item Name> (1,538)
diperodon hydrochloride

>  <Catalog Number> (1,538)
S4397

>  <Synonyms> (1,538)
N/A

>  <Target> (1,538)
Others

>  <Form> (1,538)
hydrochloride

>  <URL> (1,538)
http://www.selleckchem.com/products/diperodon-hcl.html

>  <CAS Number> (1,538)
537-12-2

>  <ALogP> (1,538)
4.472

>  <HBA_Count> (1,538)
4

>  <HBD_Count> (1,538)
2

>  <Num_RotatableBonds> (1,538)
9

$$$$
diphenylpyraline hydrochloride.cdx
csChFnd80/05111810222D

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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> (1,539)
1539

>  <Formula> (1,539)
C19H24ClNO

>  <MolWeight> (1,539)
317.85296

>  <Item Name> (1,539)
diphenylpyraline hydrochloride

>  <Catalog Number> (1,539)
S4321

>  <Synonyms> (1,539)
N/A

>  <Target> (1,539)
Others

>  <Form> (1,539)
hydrochloride

>  <URL> (1,539)
http://www.selleckchem.com/products/diphenylpyraline-hcl.html

>  <CAS Number> (1,539)
132-18-3

>  <ALogP> (1,539)
3.738

>  <HBA_Count> (1,539)
1

>  <HBD_Count> (1,539)
0

>  <Num_RotatableBonds> (1,539)
4

$$$$
disopyramide phosphate.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (1,540)
1540

>  <Formula> (1,540)
C21H32N3O5P

>  <MolWeight> (1,540)
437.469641

>  <Item Name> (1,540)
disopyramide phosphate

>  <Catalog Number> (1,540)
S4322

>  <Synonyms> (1,540)
N/A

>  <Target> (1,540)
Others

>  <Form> (1,540)
phosphate

>  <URL> (1,540)
http://www.selleckchem.com/products/disopyramide-phosphate.html

>  <CAS Number> (1,540)
22059-60-5

>  <ALogP> (1,540)
2.949

>  <HBA_Count> (1,540)
2

>  <HBD_Count> (1,540)
1

>  <Num_RotatableBonds> (1,540)
8

$$$$
ethoxzolamide.cdx
csChFnd80/05111810222D

 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
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    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3826    0.2625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,541)
1541

>  <Formula> (1,541)
C9H10N2O3S2

>  <MolWeight> (1,541)
258.3173

>  <Item Name> (1,541)
ethoxzolamide

>  <Catalog Number> (1,541)
S4326

>  <Synonyms> (1,541)
N/A

>  <Target> (1,541)
Others

>  <Form> (1,541)
Free Base

>  <URL> (1,541)
http://www.selleckchem.com/products/ethoxzolamide.html

>  <CAS Number> (1,541)
452-35-7

>  <ALogP> (1,541)
1.493

>  <HBA_Count> (1,541)
4

>  <HBD_Count> (1,541)
1

>  <Num_RotatableBonds> (1,541)
3

$$$$
fosfomycin tromethamine .cdx
csChFnd80/05111810222D

 16 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,542)
1542

>  <Formula> (1,542)
C7H18NO7P

>  <MolWeight> (1,542)
259.194081

>  <Item Name> (1,542)
fosfomycin tromethamine

>  <Catalog Number> (1,542)
S4385

>  <Synonyms> (1,542)
Phosphomycin Tromethamine, Phosphonomycin Tromethamine

>  <Target> (1,542)
Others

>  <Form> (1,542)
tromethamine

>  <URL> (1,542)
http://www.selleckchem.com/products/fosfomycin-tromethamine.html

>  <CAS Number> (1,542)
78964-85-9

>  <ALogP> (1,542)
-2.699

>  <HBA_Count> (1,542)
1

>  <HBD_Count> (1,542)
4

>  <Num_RotatableBonds> (1,542)
4

$$$$
glafenine hydrochloride.cdx
csChFnd80/05111810222D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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  7 12  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,543)
1543

>  <Formula> (1,543)
C19H18Cl2N2O4

>  <MolWeight> (1,543)
409.26322

>  <Item Name> (1,543)
glafenine hydrochloride

>  <Catalog Number> (1,543)
S4362

>  <Synonyms> (1,543)
N/A

>  <Target> (1,543)
Others

>  <Form> (1,543)
hydrochloride

>  <URL> (1,543)
http://www.selleckchem.com/products/glafenine-hcl.html

>  <CAS Number> (1,543)
65513-72-6

>  <ALogP> (1,543)
3.418

>  <HBA_Count> (1,543)
3

>  <HBD_Count> (1,543)
3

>  <Num_RotatableBonds> (1,543)
7

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (1,544)
1544

>  <Formula> (1,544)
C19H25ClN2

>  <MolWeight> (1,544)
316.8682

>  <Item Name> (1,544)
IMipraMine hydrochloride

>  <Catalog Number> (1,544)
S4377

>  <Synonyms> (1,544)
Melipramine HCl

>  <Target> (1,544)
Others

>  <Form> (1,544)
hydrochloride

>  <URL> (1,544)
http://www.selleckchem.com/products/imipramine-hcl.html

>  <CAS Number> (1,544)
113-52-0

>  <ALogP> (1,544)
4.769

>  <HBA_Count> (1,544)
0

>  <HBD_Count> (1,544)
0

>  <Num_RotatableBonds> (1,544)
4

$$$$
isoetharine mesylate.cdx
csChFnd80/05111810222D

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  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 18 19  2  0  0  0  0
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 18 21  1  0  0  0  0
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M  END
>  <Mol_ID> (1,545)
1545

>  <Formula> (1,545)
C14H25NO6S

>  <MolWeight> (1,545)
335.4164

>  <Item Name> (1,545)
isoetharine mesylate

>  <Catalog Number> (1,545)
S4330

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
Others

>  <Form> (1,545)
mesylate

>  <URL> (1,545)
http://www.selleckchem.com/products/isoetharine-mesylate.html

>  <CAS Number> (1,545)
7279-75-6

>  <ALogP> (1,545)
1.586

>  <HBA_Count> (1,545)
0

>  <HBD_Count> (1,545)
4

>  <Num_RotatableBonds> (1,545)
5

$$$$
isoxicam.cdx
csChFnd80/05111810222D

 23 25  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 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> (1,546)
1546

>  <Formula> (1,546)
C14H13N3O5S

>  <MolWeight> (1,546)
335.33512

>  <Item Name> (1,546)
isoxicam

>  <Catalog Number> (1,546)
S4398

>  <Synonyms> (1,546)
N/A

>  <Target> (1,546)
Others

>  <Form> (1,546)
Free Base

>  <URL> (1,546)
http://www.selleckchem.com/products/isoxicam.html

>  <CAS Number> (1,546)
34552-84-6

>  <ALogP> (1,546)
0.251

>  <HBA_Count> (1,546)
5

>  <HBD_Count> (1,546)
2

>  <Num_RotatableBonds> (1,546)
2

$$$$
mepenzolate bromide.cdx
csChFnd80/05111810222D

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 18  9  1  0  0  0  0
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 21 24  1  0  0  0  0
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M  END
>  <Mol_ID> (1,547)
1547

>  <Formula> (1,547)
C21H26BrNO3

>  <MolWeight> (1,547)
420.34004

>  <Item Name> (1,547)
mepenzolate bromide

>  <Catalog Number> (1,547)
S4375

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
Others

>  <Form> (1,547)
bromide

>  <URL> (1,547)
http://www.selleckchem.com/products/mepenzolate-bromide.html

>  <CAS Number> (1,547)
76-90-4

>  <ALogP> (1,547)
-1.048

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>  <HBD_Count> (1,547)
0

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5

$$$$
mepiroxol.cdx
csChFnd80/05111810222D

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M  END
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C6H7NO2

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mepiroxol

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S4333

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
Others

>  <Form> (1,548)
Free Base

>  <URL> (1,548)
http://www.selleckchem.com/products/mepiroxol.html

>  <CAS Number> (1,548)
6968-72-5

>  <ALogP> (1,548)
-0.77

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0

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1

$$$$
mesoridazine besylate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,549)
1549

>  <Formula> (1,549)
C27H32N2O4S3

>  <MolWeight> (1,549)
544.74898

>  <Item Name> (1,549)
mesoridazine besylate

>  <Catalog Number> (1,549)
S4334

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
Others

>  <Form> (1,549)
besylate

>  <URL> (1,549)
http://www.selleckchem.com/products/mesoridazine-besylate.html

>  <CAS Number> (1,549)
32672-69-8

>  <ALogP> (1,549)
5.614

>  <HBA_Count> (1,549)
1

>  <HBD_Count> (1,549)
0

>  <Num_RotatableBonds> (1,549)
5

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,550)
1550

>  <Formula> (1,550)
C22H36N2O10S

>  <MolWeight> (1,550)
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>  <Item Name> (1,550)
metaproterenol sulfate

>  <Catalog Number> (1,550)
S4335

>  <Synonyms> (1,550)
Orciprenaline Sulfate

>  <Target> (1,550)
Others

>  <Form> (1,550)
sulfate

>  <URL> (1,550)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

>  <CAS Number> (1,550)
5874-97-5

>  <ALogP> (1,550)
1.591

>  <HBA_Count> (1,550)
0

>  <HBD_Count> (1,550)
8

>  <Num_RotatableBonds> (1,550)
8

$$$$
metaraminol bitartrate.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,551)
1551

>  <Formula> (1,551)
C13H19NO8

>  <MolWeight> (1,551)
317.29186

>  <Item Name> (1,551)
metaraminol bitartrate

>  <Catalog Number> (1,551)
S4336

>  <Synonyms> (1,551)
Metaradrine Bitartrate

>  <Target> (1,551)
Others

>  <Form> (1,551)
bitartrate

>  <URL> (1,551)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

>  <CAS Number> (1,551)
33402-03-8

>  <ALogP> (1,551)
-3.582

>  <HBA_Count> (1,551)
2

>  <HBD_Count> (1,551)
5

>  <Num_RotatableBonds> (1,551)
5

$$$$
meticrane.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,552)
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>  <Formula> (1,552)
C10H13NO4S2

>  <MolWeight> (1,552)
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>  <Item Name> (1,552)
meticrane

>  <Catalog Number> (1,552)
S4339

>  <Synonyms> (1,552)
N/A

>  <Target> (1,552)
Others

>  <Form> (1,552)
Free Base

>  <URL> (1,552)
http://www.selleckchem.com/products/meticrane.html

>  <CAS Number> (1,552)
1084-65-7

>  <ALogP> (1,552)
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$$$$
nalmefene hydrochloride.cdx
csChFnd80/05111810222D

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>  <Formula> (1,553)
C21H26ClNO3

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>  <Item Name> (1,553)
nalmefene hydrochloride

>  <Catalog Number> (1,553)
S4341

>  <Synonyms> (1,553)
N/A

>  <Target> (1,553)
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>  <Form> (1,553)
hydrochloride

>  <URL> (1,553)
http://www.selleckchem.com/products/nalmefene-hcl.html

>  <CAS Number> (1,553)
58895-64-0

>  <ALogP> (1,553)
3.202

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2

$$$$
nialamide.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,554)
1554

>  <Formula> (1,554)
C16H18N4O2

>  <MolWeight> (1,554)
298.33972

>  <Item Name> (1,554)
nialamide

>  <Catalog Number> (1,554)
S4342

>  <Synonyms> (1,554)
N/A

>  <Target> (1,554)
Others

>  <Form> (1,554)
Free Base

>  <URL> (1,554)
http://www.selleckchem.com/products/nialamide.html

>  <CAS Number> (1,554)
51-12-7

>  <ALogP> (1,554)
0.287

>  <HBA_Count> (1,554)
3

>  <HBD_Count> (1,554)
3

>  <Num_RotatableBonds> (1,554)
7

$$$$
nicotine ditartrate.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,555)
1555

>  <Formula> (1,555)
C18H26N2O12

>  <MolWeight> (1,555)
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>  <Item Name> (1,555)
nicotine ditartrate

>  <Catalog Number> (1,555)
S4370

>  <Synonyms> (1,555)
http://www.selleckchem.com/products/nicotiN/A

>  <Target> (1,555)
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>  <Form> (1,555)
ditartrate

>  <URL> (1,555)
http://www.selleckchem.com/products/nicotine-ditartrate.html

>  <CAS Number> (1,555)
65-31-6

>  <ALogP> (1,555)
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$$$$
nifenazone.cdx
csChFnd80/05111810222D

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1556

>  <Formula> (1,556)
C17H16N4O2

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>  <Item Name> (1,556)
nifenazone

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S4401

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
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>  <Form> (1,556)
Free Base

>  <URL> (1,556)
http://www.selleckchem.com/products/nifenazone.html

>  <CAS Number> (1,556)
2139-47-1

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$$$$
untitled.cdx
csChFnd80/05111810222D

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oxelaidin citrate

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N/A

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citrate

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$$$$
oxethazaine.cdx
csChFnd80/05111810222D

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Oxethacaine

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Free Base

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

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126-27-2

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$$$$
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csChFnd80/05111810222D

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Isonicotinic

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

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$$$$
pentoxifylline.cdx
csChFnd80/05111810222D

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>  <Formula> (1,560)
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>  <Item Name> (1,560)
pentoxifylline

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>  <URL> (1,560)
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$$$$
phthalylsulfacetamide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,561)
1561

>  <Formula> (1,561)
C16H14N2O6S

>  <MolWeight> (1,561)
362.35716

>  <Item Name> (1,561)
phthalylsulfacetamide

>  <Catalog Number> (1,561)
S4365

>  <Synonyms> (1,561)
N/A

>  <Target> (1,561)
Others

>  <Form> (1,561)
Free Base

>  <URL> (1,561)
http://www.selleckchem.com/products/phthalylsulfacetamide.html

>  <CAS Number> (1,561)
131-69-1

>  <ALogP> (1,561)
0.939

>  <HBA_Count> (1,561)
5

>  <HBD_Count> (1,561)
2

>  <Num_RotatableBonds> (1,561)
5

$$$$
pimozide.cdx
csChFnd80/05111810222D

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 33 21  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,562)
1562

>  <Formula> (1,562)
C28H29F2N3O

>  <MolWeight> (1,562)
461.5461664

>  <Item Name> (1,562)
pimozide

>  <Catalog Number> (1,562)
S4358

>  <Synonyms> (1,562)
N/A

>  <Target> (1,562)
Others

>  <Form> (1,562)
Free Base

>  <URL> (1,562)
http://www.selleckchem.com/products/pimozide.html

>  <CAS Number> (1,562)
2062-78-4

>  <ALogP> (1,562)
5.521

>  <HBA_Count> (1,562)
1

>  <HBD_Count> (1,562)
1

>  <Num_RotatableBonds> (1,562)
7

$$$$
piromidic acid.cdx
csChFnd80/05111810222D

 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
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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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 18 19  1  0  0  0  0
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 21 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,563)
1563

>  <Formula> (1,563)
C14H16N4O3

>  <MolWeight> (1,563)
288.30184

>  <Item Name> (1,563)
piromidic acid

>  <Catalog Number> (1,563)
S4348

>  <Synonyms> (1,563)
N/A

>  <Target> (1,563)
Others

>  <Form> (1,563)
Free Base

>  <URL> (1,563)
http://www.selleckchem.com/products/piromidic-acid.html

>  <CAS Number> (1,563)
19562-30-2

>  <ALogP> (1,563)
1.41

>  <HBA_Count> (1,563)
4

>  <HBD_Count> (1,563)
0

>  <Num_RotatableBonds> (1,563)
3

$$$$
proadifen hydrochloride .cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (1,564)
1564

>  <Formula> (1,564)
C23H32ClNO2

>  <MolWeight> (1,564)
389.95868

>  <Item Name> (1,564)
proadifen hydrochloride

>  <Catalog Number> (1,564)
S4381

>  <Synonyms> (1,564)
SKF 525-A HCl

>  <Target> (1,564)
Others

>  <Form> (1,564)
hydrochloride

>  <URL> (1,564)
http://www.selleckchem.com/products/proadifen-hcl.html

>  <CAS Number> (1,564)
62-68-0

>  <ALogP> (1,564)
5.762

>  <HBA_Count> (1,564)
2

>  <HBD_Count> (1,564)
0

>  <Num_RotatableBonds> (1,564)
11

$$$$
procodazole.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (1,565)
1565

>  <Formula> (1,565)
C10H10N2O2

>  <MolWeight> (1,565)
190.1986

>  <Item Name> (1,565)
procodazole

>  <Catalog Number> (1,565)
S4408

>  <Synonyms> (1,565)
N/A

>  <Target> (1,565)
Others

>  <Form> (1,565)
Free Base

>  <URL> (1,565)
http://www.selleckchem.com/products/procodazole.html

>  <CAS Number> (1,565)
23249-97-0

>  <ALogP> (1,565)
1.451

>  <HBA_Count> (1,565)
2

>  <HBD_Count> (1,565)
1

>  <Num_RotatableBonds> (1,565)
3

$$$$
procyclidine hydrochloride.cdx
csChFnd80/05111810222D

 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
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 14  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,566)
1566

>  <Formula> (1,566)
C19H30ClNO

>  <MolWeight> (1,566)
323.9006

>  <Item Name> (1,566)
procyclidine hydrochloride

>  <Catalog Number> (1,566)
S4349

>  <Synonyms> (1,566)
N/A

>  <Target> (1,566)
Others

>  <Form> (1,566)
hydrochloride

>  <URL> (1,566)
http://www.selleckchem.com/products/procyclidine-hcl.html

>  <CAS Number> (1,566)
1508-76-5

>  <ALogP> (1,566)
4.343

>  <HBA_Count> (1,566)
0

>  <HBD_Count> (1,566)
0

>  <Num_RotatableBonds> (1,566)
5

$$$$
ractopamine hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,567)
1567

>  <Formula> (1,567)
C18H24ClNO3

>  <MolWeight> (1,567)
337.84106

>  <Item Name> (1,567)
ractopamine hydrochloride

>  <Catalog Number> (1,567)
S4351

>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Others

>  <Form> (1,567)
hydrochloride

>  <URL> (1,567)
http://www.selleckchem.com/products/ractopamine-hcl.html

>  <CAS Number> (1,567)
90274-24-1

>  <ALogP> (1,567)
3.493

>  <HBA_Count> (1,567)
0

>  <HBD_Count> (1,567)
4

>  <Num_RotatableBonds> (1,567)
7

$$$$
SodiuM 4-aMinohippurate hydrate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,568)
1568

>  <Formula> (1,568)
C9H9N2NaO3

>  <MolWeight> (1,568)
216.16913

>  <Item Name> (1,568)
SodiuM 4-aMinohippurate hydrate

>  <Catalog Number> (1,568)
S4414

>  <Synonyms> (1,568)
N/A

>  <Target> (1,568)
Others

>  <Form> (1,568)
Sodium

>  <URL> (1,568)
http://www.selleckchem.com/products/sodium-4-aminohippurate-hydrate.html

>  <CAS Number> (1,568)
94-16-6

>  <ALogP> (1,568)
-1.701

>  <HBA_Count> (1,568)
1

>  <HBD_Count> (1,568)
2

>  <Num_RotatableBonds> (1,568)
3

$$$$
tacrine hydrochlorid.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (1,569)
1569

>  <Formula> (1,569)
C13H15ClN2

>  <MolWeight> (1,569)
234.7246

>  <Item Name> (1,569)
tacrine hydrochlorid

>  <Catalog Number> (1,569)
S4357

>  <Synonyms> (1,569)
N/A

>  <Target> (1,569)
Others

>  <Form> (1,569)
hydrochlorid

>  <URL> (1,569)
http://www.selleckchem.com/products/tacrine-hcl.html

>  <CAS Number> (1,569)
1684-40-8

>  <ALogP> (1,569)
3.172

>  <HBA_Count> (1,569)
1

>  <HBD_Count> (1,569)
1

>  <Num_RotatableBonds> (1,569)
0

$$$$
terfenadine.cdx
csChFnd80/05111810222D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,570)
1570

>  <Formula> (1,570)
C32H41NO2

>  <MolWeight> (1,570)
471.67344

>  <Item Name> (1,570)
terfenadine

>  <Catalog Number> (1,570)
S4353

>  <Synonyms> (1,570)
N/A

>  <Target> (1,570)
Others

>  <Form> (1,570)
Free Base

>  <URL> (1,570)
http://www.selleckchem.com/products/terfenadine.html

>  <CAS Number> (1,570)
50679-08-8

>  <ALogP> (1,570)
6.498

>  <HBA_Count> (1,570)
0

>  <HBD_Count> (1,570)
1

>  <Num_RotatableBonds> (1,570)
9

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/05111810222D

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Thioridazine hydrochloride

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N/A

>  <Target> (1,571)
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hydrochloride

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130-61-0

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$$$$
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csChFnd80/05111810222D

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>  <Mol_ID> (1,572)
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>  <Formula> (1,572)
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tolmetin sodium

>  <Catalog Number> (1,572)
S4360

>  <Synonyms> (1,572)
N/A

>  <Target> (1,572)
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>  <Form> (1,572)
sodium

>  <URL> (1,572)
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>  <CAS Number> (1,572)
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$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/05111810222D

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Flurbiprofen 

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S1679

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Urbifen, Ansaid, Flurwood, Froben

>  <Target> (1,573)
COX

>  <Form> (1,573)
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$$$$
Chlorpheniramine Maleate.cdx
csChFnd80/05111810222D

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>  <Formula> (1,574)
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>  <Item Name> (1,574)
Chlorpheniramine Maleate

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$$$$
Emtricitabine.cdx
csChFnd80/05111810222D

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>  <Formula> (1,575)
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Atripla

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Reverse Transcriptase

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Idoxuridine.cdx
csChFnd80/05111810222D

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Idoxuridin

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N/A

>  <Target> (1,576)
Antifection

>  <Form> (1,576)
Free Base

>  <URL> (1,576)
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54-42-2

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$$$$
Mitotane.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,577)
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>  <Formula> (1,577)
C14H10Cl4

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>  <Item Name> (1,577)
Mitotane

>  <Catalog Number> (1,577)
S1732

>  <Synonyms> (1,577)
Lysodren, Mitotan

>  <Target> (1,577)
Others

>  <Form> (1,577)
Free Base

>  <URL> (1,577)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

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53-19-0

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5.745

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0

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0

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3

$$$$
Nisoldipine.cdx
csChFnd80/05111810222D

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1578

>  <Formula> (1,578)
C20H24N2O6

>  <MolWeight> (1,578)
388.41436

>  <Item Name> (1,578)
Nisoldipine

>  <Catalog Number> (1,578)
S1748

>  <Synonyms> (1,578)
Zadipina

>  <Target> (1,578)
Calcium Channel

>  <Form> (1,578)
Free Base

>  <URL> (1,578)
http://www.selleckchem.com/products/Nisoldipine(Sular).html

>  <CAS Number> (1,578)
63675-72-9

>  <ALogP> (1,578)
2.958

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4

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8

$$$$
Rifabutin.cdx
csChFnd80/05111810222D

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1579

>  <Formula> (1,579)
C46H62N4O11

>  <MolWeight> (1,579)
847.00468

>  <Item Name> (1,579)
Rifabutin

>  <Catalog Number> (1,579)
S1741

>  <Synonyms> (1,579)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (1,579)
Antifection

>  <Form> (1,579)
Free Base

>  <URL> (1,579)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

>  <CAS Number> (1,579)
72559-06-9

>  <ALogP> (1,579)
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5

$$$$
Rifampin.cdx
csChFnd80/05111810222D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,580)
1580

>  <Formula> (1,580)
C43H58N4O12

>  <MolWeight> (1,580)
822.94022

>  <Item Name> (1,580)
Rifampin

>  <Catalog Number> (1,580)
S1764

>  <Synonyms> (1,580)
Rifampicin

>  <Target> (1,580)
DNA/RNA Synthesis

>  <Form> (1,580)
Free Base

>  <URL> (1,580)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

>  <CAS Number> (1,580)
13292-46-1

>  <ALogP> (1,580)
3.262

>  <HBA_Count> (1,580)
8

>  <HBD_Count> (1,580)
6

>  <Num_RotatableBonds> (1,580)
5

$$$$
Rifapentine.cdx
csChFnd80/05111810222D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,581)
1581

>  <Formula> (1,581)
C47H64N4O12

>  <MolWeight> (1,581)
877.03066

>  <Item Name> (1,581)
Rifapentine

>  <Catalog Number> (1,581)
S1760

>  <Synonyms> (1,581)
Cyclopentylrifampicin

>  <Target> (1,581)
DNA/RNA Synthesis

>  <Form> (1,581)
Free Base

>  <URL> (1,581)
http://www.selleckchem.com/products/Rifapentine(Priftin).html

>  <CAS Number> (1,581)
61379-65-5

>  <ALogP> (1,581)
4.664

>  <HBA_Count> (1,581)
8

>  <HBD_Count> (1,581)
6

>  <Num_RotatableBonds> (1,581)
6

$$$$
spironolactone.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,582)
1582

>  <Formula> (1,582)
C24H32O4S

>  <MolWeight> (1,582)
416.57348

>  <Item Name> (1,582)
spironolactone

>  <Catalog Number> (1,582)
S4054

>  <Synonyms> (1,582)
N/A

>  <Target> (1,582)
Androgen Receptor

>  <Form> (1,582)
Free Base

>  <URL> (1,582)
http://www.selleckchem.com/products/spironolactone.html

>  <CAS Number> (1,582)
52-01-7

>  <ALogP> (1,582)
3.731

>  <HBA_Count> (1,582)
4

>  <HBD_Count> (1,582)
0

>  <Num_RotatableBonds> (1,582)
2

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/05111810222D

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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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  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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  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
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 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,583)
1583

>  <Formula> (1,583)
C15H12O7

>  <MolWeight> (1,583)
304.25158

>  <Item Name> (1,583)
Taxifolin (Dihydroquercetin)

>  <Catalog Number> (1,583)
S2366

>  <Synonyms> (1,583)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (1,583)
VEGFR

>  <Form> (1,583)
Free Base

>  <URL> (1,583)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

>  <CAS Number> (1,583)
480-18-2

>  <ALogP> (1,583)
1.479

>  <HBA_Count> (1,583)
2

>  <HBD_Count> (1,583)
5

>  <Num_RotatableBonds> (1,583)
1

$$$$
Alizapride hydrochloride.cdx
csChFnd80/05111810222D

 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
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    3.0123    6.6137    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
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 10 12  1  0  0  0  0
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 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> (1,584)
1584

>  <Formula> (1,584)
C16H22ClN5O2

>  <MolWeight> (1,584)
351.83118

>  <Item Name> (1,584)
Alizapride hydrochloride

>  <Catalog Number> (1,584)
S4257

>  <Synonyms> (1,584)
N/A

>  <Target> (1,584)
Dopamine Receptor

>  <Form> (1,584)
hydrochloride

>  <URL> (1,584)
http://www.selleckchem.com/products/alizapride-hcl.html

>  <CAS Number> (1,584)
59338-87-3

>  <ALogP> (1,584)
2.253

>  <HBA_Count> (1,584)
4

>  <HBD_Count> (1,584)
2

>  <Num_RotatableBonds> (1,584)
6

$$$$
Brimonidine Tartrate.cdx
csChFnd80/05111810222D

 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
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 10  5  2  0  0  0  0
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 13 14  1  0  0  0  0
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 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
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 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> (1,585)
1585

>  <Formula> (1,585)
C15H16BrN5O6

>  <MolWeight> (1,585)
442.22144

>  <Item Name> (1,585)
Brimonidine Tartrate

>  <Catalog Number> (1,585)
S4266

>  <Synonyms> (1,585)
N/A

>  <Target> (1,585)
Adrenergic Receptor

>  <Form> (1,585)
Tartrate

>  <URL> (1,585)
http://www.selleckchem.com/products/brimonidine-tartrate.html

>  <CAS Number> (1,585)
70359-46-5

>  <ALogP> (1,585)
-0.426

>  <HBA_Count> (1,585)
5

>  <HBD_Count> (1,585)
4

>  <Num_RotatableBonds> (1,585)
5

$$$$
Buspirone hydrochloride.cdx
csChFnd80/05111810222D

 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
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    2.4249    2.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    6.0580    4.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3142    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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 22 27  2  0  0  0  0
 18 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,586)
1586

>  <Formula> (1,586)
C21H32ClN5O2

>  <MolWeight> (1,586)
421.96408

>  <Item Name> (1,586)
Buspirone hydrochloride

>  <Catalog Number> (1,586)
S4256

>  <Synonyms> (1,586)
N/A

>  <Target> (1,586)
5-HT Receptor

>  <Form> (1,586)
Hydrochloride

>  <URL> (1,586)
http://www.selleckchem.com/products/buspirone-hcl.html

>  <CAS Number> (1,586)
33386-08-2

>  <ALogP> (1,586)
2.403

>  <HBA_Count> (1,586)
4

>  <HBD_Count> (1,586)
0

>  <Num_RotatableBonds> (1,586)
6

$$$$
Diacerein.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,587)
1587

>  <Formula> (1,587)
C19H12O8

>  <MolWeight> (1,587)
368.29378

>  <Item Name> (1,587)
Diacerein

>  <Catalog Number> (1,587)
S4267

>  <Synonyms> (1,587)
N/A

>  <Target> (1,587)
IL Receptor

>  <Form> (1,587)
Free Base

>  <URL> (1,587)
http://www.selleckchem.com/products/diacerein.html

>  <CAS Number> (1,587)
13739-02-1

>  <ALogP> (1,587)
1.973

>  <HBA_Count> (1,587)
7

>  <HBD_Count> (1,587)
0

>  <Num_RotatableBonds> (1,587)
5

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (1,588)
1588

>  <Formula> (1,588)
C25H32F3N3O4

>  <MolWeight> (1,588)
495.5344896

>  <Item Name> (1,588)
Silodosin

>  <Catalog Number> (1,588)
S1613

>  <Synonyms> (1,588)
N/A

>  <Target> (1,588)
Adrenergic Recepto

>  <Form> (1,588)
Free Base

>  <URL> (1,588)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

>  <CAS Number> (1,588)
160970-54-7

>  <ALogP> (1,588)
3.451

>  <HBA_Count> (1,588)
3

>  <HBD_Count> (1,588)
3

>  <Num_RotatableBonds> (1,588)
14

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/05111810222D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,589)
1589

>  <Formula> (1,589)
C22H29FN3O9P

>  <MolWeight> (1,589)
529.4525242

>  <Item Name> (1,589)
Sofosbuvir(PSI-7977)

>  <Catalog Number> (1,589)
S2794

>  <Synonyms> (1,589)
N/A

>  <Target> (1,589)
DNA/RNA Synthesis

>  <Form> (1,589)
Free Base

>  <URL> (1,589)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

>  <CAS Number> (1,589)
1190307-88-0

>  <ALogP> (1,589)
0.921

>  <HBA_Count> (1,589)
7

>  <HBD_Count> (1,589)
3

>  <Num_RotatableBonds> (1,589)
11

$$$$
Efaproxiral sodium.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,590)
1590

>  <Formula> (1,590)
C20H22NNaO4

>  <MolWeight> (1,590)
363.38275

>  <Item Name> (1,590)
Efaproxiral sodium

>  <Catalog Number> (1,590)
S4263

>  <Synonyms> (1,590)
N/A

>  <Target> (1,590)
Others

>  <Form> (1,590)
Sodium salt

>  <URL> (1,590)
http://www.selleckchem.com/products/efaproxiral-sodium.html

>  <CAS Number> (1,590)
170787-99-2

>  <ALogP> (1,590)
2.408

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2

>  <HBD_Count> (1,590)
1

>  <Num_RotatableBonds> (1,590)
6

$$$$
Etofibrate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,591)
1591

>  <Formula> (1,591)
C18H18ClNO5

>  <MolWeight> (1,591)
363.79222

>  <Item Name> (1,591)
Etofibrate

>  <Catalog Number> (1,591)
S4264

>  <Synonyms> (1,591)
N/A

>  <Target> (1,591)
Others

>  <Form> (1,591)
Free Base

>  <URL> (1,591)
http://www.selleckchem.com/products/etofibrate.html

>  <CAS Number> (1,591)
31637-97-5

>  <ALogP> (1,591)
3.334

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6

>  <HBD_Count> (1,591)
0

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9

$$$$
Flufenamic acid.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,592)
1592

>  <Formula> (1,592)
C14H10F3NO2

>  <MolWeight> (1,592)
281.2299096

>  <Item Name> (1,592)
Flufenamic acid

>  <Catalog Number> (1,592)
S4268

>  <Synonyms> (1,592)
N/A

>  <Target> (1,592)
COX

>  <Form> (1,592)
Free Base

>  <URL> (1,592)
http://www.selleckchem.com/products/flufenamic-acid.html

>  <CAS Number> (1,592)
530-78-9

>  <ALogP> (1,592)
3.952

>  <HBA_Count> (1,592)
1

>  <HBD_Count> (1,592)
1

>  <Num_RotatableBonds> (1,592)
4

$$$$
Luliconazole.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,593)
1593

>  <Formula> (1,593)
C14H9Cl2N3S2

>  <MolWeight> (1,593)
354.27736

>  <Item Name> (1,593)
Luliconazole

>  <Catalog Number> (1,593)
S4258

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
Antifection

>  <Form> (1,593)
Free Base

>  <URL> (1,593)
http://www.selleckchem.com/products/luliconazole.html

>  <CAS Number> (1,593)
187164-19-8

>  <ALogP> (1,593)
4.031

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1

>  <HBD_Count> (1,593)
0

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2

$$$$
Nicaraven.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,594)
1594

>  <Formula> (1,594)
C15H16N4O2

>  <MolWeight> (1,594)
284.31314

>  <Item Name> (1,594)
Nicaraven

>  <Catalog Number> (1,594)
S4265

>  <Synonyms> (1,594)
N/A

>  <Target> (1,594)
Others

>  <Form> (1,594)
Free Base

>  <URL> (1,594)
http://www.selleckchem.com/products/nicaraven.html

>  <CAS Number> (1,594)
79455-30-4

>  <ALogP> (1,594)
-0.029

>  <HBA_Count> (1,594)
4

>  <HBD_Count> (1,594)
2

>  <Num_RotatableBonds> (1,594)
5

$$$$
Tamibarotene.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,595)
1595

>  <Formula> (1,595)
C22H25NO3

>  <MolWeight> (1,595)
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>  <Item Name> (1,595)
Tamibarotene

>  <Catalog Number> (1,595)
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>  <Synonyms> (1,595)
N/A

>  <Target> (1,595)
Retinoid Receptor

>  <Form> (1,595)
Free Base

>  <URL> (1,595)
http://www.selleckchem.com/products/tamibarotene.html

>  <CAS Number> (1,595)
94497-51-5

>  <ALogP> (1,595)
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>  <HBA_Count> (1,595)
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trimipramine maleate

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N/A

>  <Target> (1,603)
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>  <Form> (1,603)
maleate

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521-78-8

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>  <Formula> (1,604)
C24H28O2

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TTNPB

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Ro 13-7410

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Retinoid Receptor

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71441-28-6

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csChFnd80/05111810222D

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CFTRinh 172

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CFTR inhibitor 172

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CFTR

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Free Base

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>  <CAS Number> (1,605)
307510-92-5

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csChFnd80/05111810222D

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SSR

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FGFR

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Histone Methyltransferase

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http://www.selleckchem.com/products/mm-102.html

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1417329-24-8

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$$$$
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csChFnd80/05111810222D

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JAK

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937272-79-2

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$$$$
Rilpivirine.cdx
csChFnd80/05111810222D

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$$$$
JSH-23.cdx
csChFnd80/05111810222D

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$$$$
RG2833 (RGFP109).cdx
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C23H20N6O

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LGK-974

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>  <Target> (1,627)
Wnt/beta-catenin

>  <Form> (1,627)
Free Base

>  <URL> (1,627)
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>  <CAS Number> (1,627)
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$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,628)
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>  <Formula> (1,628)
C9H16ClNO2

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>  <Item Name> (1,628)
Aceclidine HCl

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S4376

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
Others

>  <Form> (1,628)
hydrochloride

>  <URL> (1,628)
http://www.selleckchem.com/products/aceclidine-hcl.html

>  <CAS Number> (1,628)
6109-70-2

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2

$$$$
Difluoxacin hydrochloride .cdx
csChFnd80/05111810222D

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>  <Formula> (1,629)
C21H20ClF2N3O3

>  <MolWeight> (1,629)
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>  <Synonyms> (1,629)
N/A

>  <Target> (1,629)
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>  <Form> (1,629)
hydrochloride

>  <URL> (1,629)
http://www.selleckchem.com/products/difloxacin-hcl.html

>  <CAS Number> (1,629)
91296-86-5

>  <ALogP> (1,629)
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$$$$
LM-3067 4¦Ì8C.cdx
csChFnd80/05111810222D

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>  <Item Name> (1,630)
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14003-96-4

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1

$$$$
AZ20.cdx
csChFnd80/05111810222D

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>  <Formula> (1,631)
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ATM/ATR

>  <Form> (1,631)
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>  <URL> (1,631)
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>  <CAS Number> (1,631)
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CNX-774.cdx
csChFnd80/05111810222D

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BTK

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Free Base

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http://www.selleckchem.com/products/cnx-774.html

>  <CAS Number> (1,632)
1202759-32-7

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Wnt/beta-catenin

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>  <URL> (1,633)
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>  <CAS Number> (1,633)
1427782-89-5

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6

$$$$
SGC-CBP30.cdx
csChFnd80/05111810222D

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$$$$
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csChFnd80/05111810222D

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$$$$
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DMH1.cdx
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M  END
>  <Mol_ID> (1,679)
1679

>  <Formula> (1,679)
C53H66N4O20

>  <MolWeight> (1,679)
1079.10594

>  <Item Name> (1,679)
Vinorelbine Tartrate

>  <Catalog Number> (1,679)
S4269

>  <Synonyms> (1,679)
N/A

>  <Target> (1,679)
Microtubule Associated

>  <Form> (1,679)
Tartrate

>  <URL> (1,679)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

>  <CAS Number> (1,679)
125317-39-7

>  <ALogP> (1,679)
-4

>  <HBA_Count> (1,679)
11

>  <HBD_Count> (1,679)
5

>  <Num_RotatableBonds> (1,679)
16

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,680)
1680

>  <Formula> (1,680)
C15H26N2O5

>  <MolWeight> (1,680)
314.37734

>  <Item Name> (1,680)
Loxistatin Acid (E-64C)

>  <Catalog Number> (1,680)
S7392

>  <Synonyms> (1,680)
NSC 694279, EP 475

>  <Target> (1,680)
Cysteine Protease

>  <Form> (1,680)
Free Base

>  <URL> (1,680)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

>  <CAS Number> (1,680)
76684-89-4

>  <ALogP> (1,680)
1.037

>  <HBA_Count> (1,680)
4

>  <HBD_Count> (1,680)
2

>  <Num_RotatableBonds> (1,680)
9

$$$$
Trelagliptin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,681)
1681

>  <Formula> (1,681)
C18H20FN5O2

>  <MolWeight> (1,681)
357.3821032

>  <Item Name> (1,681)
Trelagliptin

>  <Catalog Number> (1,681)
S7513

>  <Synonyms> (1,681)
SYR-472

>  <Target> (1,681)
DPP-4

>  <Form> (1,681)
Free Base

>  <URL> (1,681)
http://www.selleckchem.com/products/trelagliptin.html

>  <CAS Number> (1,681)
865759-25-7

>  <ALogP> (1,681)
1.476

>  <HBA_Count> (1,681)
2

>  <HBD_Count> (1,681)
1

>  <Num_RotatableBonds> (1,681)
3

$$$$
PU-H71.cdx
csChFnd80/05111810222D

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$$$$
Ascomycin (FK 520, FR 900520, Immunomycin).cdx
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Almorexant HCl

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OX Receptor

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913358-93-7

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9

$$$$
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PI3K

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>  <URL> (1,694)
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1276110-06-5

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7

$$$$
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Kinesin

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>  <CAS Number> (1,695)
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$$$$
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http://www.selleckchem.com/products/unc2881.html

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1493764-08-1

>  <ALogP> (1,711)
3.14

>  <HBA_Count> (1,711)
4

>  <HBD_Count> (1,711)
4

>  <Num_RotatableBonds> (1,711)
10

$$$$
Vincristine Sulfate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,712)
1712

>  <Formula> (1,712)
C46H58N4O14S

>  <MolWeight> (1,712)
923.03612

>  <Item Name> (1,712)
Vincristine Sulfate

>  <Catalog Number> (1,712)
S1241

>  <Synonyms> (1,712)
Leurocristine

>  <Target> (1,712)
Autophagy,Microtubule Associated

>  <Form> (1,712)
Sulfate

>  <URL> (1,712)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

>  <CAS Number> (1,712)
2068-78-2

>  <ALogP> (1,712)
3.365

>  <HBA_Count> (1,712)
8

>  <HBD_Count> (1,712)
1

>  <Num_RotatableBonds> (1,712)
10

$$$$
PF-543 .cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,713)
1713

>  <Formula> (1,713)
C27H31NO4S

>  <MolWeight> (1,713)
465.60434

>  <Item Name> (1,713)
PF-543

>  <Catalog Number> (1,713)
S7177

>  <Synonyms> (1,713)
N/A

>  <Target> (1,713)
S1P Receptor

>  <Form> (1,713)
Free Base

>  <URL> (1,713)
http://www.selleckchem.com/products/pf-543.html

>  <CAS Number> (1,713)
1415562-82-1

>  <ALogP> (1,713)
5.016

>  <HBA_Count> (1,713)
3

>  <HBD_Count> (1,713)
1

>  <Num_RotatableBonds> (1,713)
9

$$$$
AZD1208.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,714)
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>  <Formula> (1,714)
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Pim

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Free Base

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$$$$
Pentamidine isethionate.cdx
csChFnd80/05111810222D

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M  END
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>  <Formula> (1,715)
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Pentamidine isethionate

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>  <Synonyms> (1,715)
N/A

>  <Target> (1,715)
phosphatase

>  <Form> (1,715)
isethionate

>  <URL> (1,715)
http://www.selleckchem.com/products/pentamidine.html

>  <CAS Number> (1,715)
140-64-7

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$$$$
INH1.cdx
csChFnd80/05111810222D

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1716

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C18H16N2OS

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INH1

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N/A

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Microtubule Associated

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Free Base

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313553-47-8

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$$$$
PTC-209 HBr.cdx
csChFnd80/05111810222D

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>  <Target> (1,717)
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>  <URL> (1,717)
http://www.selleckchem.com/products/ptc-209-hbr.html

>  <CAS Number> (1,717)
1217022-63-3

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$$$$
CX-6258 HCl .cdx
csChFnd80/05111810222D

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CX-6258 HCl

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Pim

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Hydrochloride

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http://www.selleckchem.com/products/CX-6258.html

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EHT 1864 2HCl

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N/A

>  <Target> (1,719)
Rho

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Dihydrochloride

>  <URL> (1,719)
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>  <CAS Number> (1,719)
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c-Met

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$$$$
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CDK

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C34H37N5O4

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CGI1746

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S7051

>  <Synonyms> (1,727)
N/A

>  <Target> (1,727)
BTK

>  <Form> (1,727)
Free Base

>  <URL> (1,727)
http://www.selleckchem.com/products/cgi1746.html

>  <CAS Number> (1,727)
910232-84-7

>  <ALogP> (1,727)
3.513

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5

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7

$$$$
PI-1840.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,728)
1728

>  <Formula> (1,728)
C22H26N4O3

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PI-1840

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S7462

>  <Synonyms> (1,728)
N/A

>  <Target> (1,728)
Proteasome

>  <Form> (1,728)
Free Base

>  <URL> (1,728)
http://www.selleckchem.com/products/pi-1840.html

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1401223-22-0

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3.22

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0

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9

$$$$
(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,729)
1729

>  <Formula> (1,729)
C13H13BrN2O4S

>  <MolWeight> (1,729)
373.22232

>  <Item Name> (1,729)
(-)-p-Bromotetramisole Oxalate

>  <Catalog Number> (1,729)
S7383

>  <Synonyms> (1,729)
L-p-Bromotetramisole Oxalate

>  <Target> (1,729)
Others

>  <Form> (1,729)
Oxalate

>  <URL> (1,729)
http://www.selleckchem.com/products/--p-Bromotetramisole-Oxalate.html

>  <CAS Number> (1,729)
62284-79-1

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2

$$$$
AEBSF hydrochloride .cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,730)
1730

>  <Formula> (1,730)
C8H11ClFNO2S

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>  <Item Name> (1,730)
AEBSF HCl

>  <Catalog Number> (1,730)
S7378

>  <Synonyms> (1,730)
N/A

>  <Target> (1,730)
Serine Protease

>  <Form> (1,730)
Hydrochloride

>  <URL> (1,730)
http://www.selleckchem.com/products/aebsf-hcl.html

>  <CAS Number> (1,730)
30827-99-7

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3

$$$$
MALT1 inhibitor.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,731)
1731

>  <Formula> (1,731)
C19H17Cl3N4O3

>  <MolWeight> (1,731)
455.72228

>  <Item Name> (1,731)
MI-2 (MALT1 inhibitor)

>  <Catalog Number> (1,731)
S7429

>  <Synonyms> (1,731)
N/A

>  <Target> (1,731)
MALT

>  <Form> (1,731)
Free Base

>  <URL> (1,731)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

>  <CAS Number> (1,731)
1047953-91-2

>  <ALogP> (1,731)
4.653

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>  <HBD_Count> (1,731)
1

>  <Num_RotatableBonds> (1,731)
8

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/05111810222D

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1732

>  <Formula> (1,732)
C19H20F3IN2O5S

>  <MolWeight> (1,732)
572.3371796

>  <Item Name> (1,732)
Refametinib (RDEA119, Bay 86-9766)

>  <Catalog Number> (1,732)
S1089

>  <Synonyms> (1,732)
BAY 869766

>  <Target> (1,732)
MEK

>  <Form> (1,732)
Free Base

>  <URL> (1,732)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

>  <CAS Number> (1,732)
923032-37-5

>  <ALogP> (1,732)
2.827

>  <HBA_Count> (1,732)
3

>  <HBD_Count> (1,732)
4

>  <Num_RotatableBonds> (1,732)
9

$$$$
TAPI-1.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,733)
1733

>  <Formula> (1,733)
C26H37N5O5

>  <MolWeight> (1,733)
499.60248

>  <Item Name> (1,733)
TAPI-1

>  <Catalog Number> (1,733)
S7434

>  <Synonyms> (1,733)
N/A

>  <Target> (1,733)
Others

>  <Form> (1,733)
Free Base

>  <URL> (1,733)
http://www.selleckchem.com/products/tapi-1.html

>  <CAS Number> (1,733)
171235-71-5

>  <ALogP> (1,733)
0.954

>  <HBA_Count> (1,733)
4

>  <HBD_Count> (1,733)
5

>  <Num_RotatableBonds> (1,733)
13

$$$$
PF-3758309.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,734)
1734

>  <Formula> (1,734)
C25H30N8OS

>  <MolWeight> (1,734)
490.6237

>  <Item Name> (1,734)
PF-3758309

>  <Catalog Number> (1,734)
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>  <Synonyms> (1,734)
PF-03758309

>  <Target> (1,734)
PAK

>  <Form> (1,734)
Free Base

>  <URL> (1,734)
http://www.selleckchem.com/products/pf-3758309.html

>  <CAS Number> (1,734)
898044-15-0

>  <ALogP> (1,734)
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>  <HBA_Count> (1,734)
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>  <HBD_Count> (1,734)
3

>  <Num_RotatableBonds> (1,734)
6

$$$$
CPI203 .cdx
csChFnd80/05111810222D

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Epigenetic Reader Domain

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Wnt/beta-catenin

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>  <URL> (1,736)
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108409-83-2

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HDAC

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csChFnd80/05111810222D

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csChFnd80/05111810222D

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PD173955 .cdx
csChFnd80/05111810222D

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    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   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    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
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 H   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
    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 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
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0462    7.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    8.4633    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4711    7.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    9.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    7.0633    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
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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  1  1  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
  5 34  1  6  0  0  0
  4 35  1  6  0  0  0
 25 36  2  0  0  0  0
 24 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 24  1  0  0  0  0
 11 42  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (1,748)
1748

>  <Formula> (1,748)
C33H49N3O7S2

>  <MolWeight> (1,748)
663.88806

>  <Item Name> (1,748)
Nelfinavir Mesylate

>  <Catalog Number> (1,748)
S4282

>  <Synonyms> (1,748)
N/A

>  <Target> (1,748)
HIV Protease

>  <Form> (1,748)
Mesylate

>  <URL> (1,748)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (1,748)
159989-65-8

>  <ALogP> (1,748)
4.871

>  <HBA_Count> (1,748)
2

>  <HBD_Count> (1,748)
4

>  <Num_RotatableBonds> (1,748)
10

$$$$
Chloroprocaine hydrochloride.cdx
csChFnd80/05111810222D

 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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 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
  6 15  2  0  0  0  0
  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> (1,749)
1749

>  <Formula> (1,749)
C13H20Cl2N2O2

>  <MolWeight> (1,749)
307.2161

>  <Item Name> (1,749)
Chloroprocaine HCl

>  <Catalog Number> (1,749)
S4284

>  <Synonyms> (1,749)
N/A

>  <Target> (1,749)
Sodium Channel

>  <Form> (1,749)
Hydrochloride

>  <URL> (1,749)
http://www.selleckchem.com/products/chloroprocaine-hci.html

>  <CAS Number> (1,749)
3858-89-7

>  <ALogP> (1,749)
2.821

>  <HBA_Count> (1,749)
2

>  <HBD_Count> (1,749)
1

>  <Num_RotatableBonds> (1,749)
7

$$$$
Carteolol hydrochloride.cdx
csChFnd80/05111810222D

 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
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.1000    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
  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  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> (1,750)
1750

>  <Formula> (1,750)
C16H25ClN2O3

>  <MolWeight> (1,750)
328.8343

>  <Item Name> (1,750)
Carteolol HCl

>  <Catalog Number> (1,750)
S4278

>  <Synonyms> (1,750)
N/A

>  <Target> (1,750)
Adrenergic Receptor

>  <Form> (1,750)
Hydrochloride

>  <URL> (1,750)
http://www.selleckchem.com/products/carteolol-hci.html

>  <CAS Number> (1,750)
51781-21-6

>  <ALogP> (1,750)
1.664

>  <HBA_Count> (1,750)
2

>  <HBD_Count> (1,750)
3

>  <Num_RotatableBonds> (1,750)
6

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/05111810222D

 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
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    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  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 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
 10 19  1  1  0  0  0
  6 20  1  0  0  0  0
  3 21  1  0  0  0  0
  7 22  2  0  0  0  0
 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> (1,751)
1751

>  <Formula> (1,751)
C21H22Cl2N2O8

>  <MolWeight> (1,751)
501.31398

>  <Item Name> (1,751)
Demeclocycline HCl

>  <Catalog Number> (1,751)
S4279

>  <Synonyms> (1,751)
N/A

>  <Target> (1,751)
Antifection

>  <Form> (1,751)
Hydrochloride

>  <URL> (1,751)
http://www.selleckchem.com/products/demeclocycline-hci.html

>  <CAS Number> (1,751)
64-73-3

>  <ALogP> (1,751)
-0.053

>  <HBA_Count> (1,751)
3

>  <HBD_Count> (1,751)
5

>  <Num_RotatableBonds> (1,751)
2

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (1,752)
1752

>  <Formula> (1,752)
C20H22ClN

>  <MolWeight> (1,752)
311.84838

>  <Item Name> (1,752)
Cyclobenzaprine HCl

>  <Catalog Number> (1,752)
S4283

>  <Synonyms> (1,752)
N/A

>  <Target> (1,752)
5-HT Receptor

>  <Form> (1,752)
Hydrochloride

>  <URL> (1,752)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

>  <CAS Number> (1,752)
6202-23-9

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4.709

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$$$$
SB-3CT.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,753)
1753

>  <Formula> (1,753)
C15H14O3S2

>  <MolWeight> (1,753)
306.39986

>  <Item Name> (1,753)
SB-3CT

>  <Catalog Number> (1,753)
S7430

>  <Synonyms> (1,753)
N/A

>  <Target> (1,753)
MMP

>  <Form> (1,753)
Free Base

>  <URL> (1,753)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (1,753)
292605-14-2

>  <ALogP> (1,753)
3.377

>  <HBA_Count> (1,753)
3

>  <HBD_Count> (1,753)
0

>  <Num_RotatableBonds> (1,753)
5

$$$$
Anidulafungin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,754)
1754

>  <Formula> (1,754)
C58H73N7O17

>  <MolWeight> (1,754)
1140.23692

>  <Item Name> (1,754)
Anidulafungin (LY303366)

>  <Catalog Number> (1,754)
S4286

>  <Synonyms> (1,754)
N/A

>  <Target> (1,754)
Antifection

>  <Form> (1,754)
Free Base

>  <URL> (1,754)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

>  <CAS Number> (1,754)
166663-25-8

>  <ALogP> (1,754)
-0.358

>  <HBA_Count> (1,754)
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>  <HBD_Count> (1,754)
14

>  <Num_RotatableBonds> (1,754)
14

$$$$
Chloroambucil.cdx
csChFnd80/05111810222D

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    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 14 18  1  0  0  0  0
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M  END
>  <Mol_ID> (1,755)
1755

>  <Formula> (1,755)
C14H19Cl2NO2

>  <MolWeight> (1,755)
304.21216

>  <Item Name> (1,755)
Chloroambucil

>  <Catalog Number> (1,755)
S4288

>  <Synonyms> (1,755)
Chlorambucil

>  <Target> (1,755)
DNA/RNA Synthesis

>  <Form> (1,755)
Free Base

>  <URL> (1,755)
http://www.selleckchem.com/products/chloroambucil.html

>  <CAS Number> (1,755)
305-03-3

>  <ALogP> (1,755)
3.899

>  <HBA_Count> (1,755)
1

>  <HBD_Count> (1,755)
0

>  <Num_RotatableBonds> (1,755)
9

$$$$
Bambuterol HCl.cdx
csChFnd80/05111810222D

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    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 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  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,756)
1756

>  <Formula> (1,756)
C18H30ClN3O5

>  <MolWeight> (1,756)
403.9009

>  <Item Name> (1,756)
Bambuterol HCl

>  <Catalog Number> (1,756)
S4277

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
Adrenergic Receptor

>  <Form> (1,756)
Hydrochloride

>  <URL> (1,756)
http://www.selleckchem.com/products/bambuterol-hci.html

>  <CAS Number> (1,756)
81732-46-9

>  <ALogP> (1,756)
2.109

>  <HBA_Count> (1,756)
4

>  <HBD_Count> (1,756)
2

>  <Num_RotatableBonds> (1,756)
8

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/05111810222D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    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
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  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,757)
1757

>  <Formula> (1,757)
C16H21ClIN3O4S

>  <MolWeight> (1,757)
513.77811

>  <Item Name> (1,757)
K-Ras(G12C) inhibitor 9

>  <Catalog Number> (1,757)
S7332

>  <Synonyms> (1,757)
N/A

>  <Target> (1,757)
Rho

>  <Form> (1,757)
Free Base

>  <URL> (1,757)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

>  <CAS Number> (1,757)
1469337-91-4

>  <ALogP> (1,757)
1.17

>  <HBA_Count> (1,757)
4

>  <HBD_Count> (1,757)
2

>  <Num_RotatableBonds> (1,757)
7

$$$$
SH-4-54.cdx
csChFnd80/05111810222D

 42 45  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
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M  END
>  <Mol_ID> (1,758)
1758

>  <Formula> (1,758)
C29H27F5N2O5S

>  <MolWeight> (1,758)
610.592096

>  <Item Name> (1,758)
SH-4-54

>  <Catalog Number> (1,758)
S7337

>  <Synonyms> (1,758)
N/A

>  <Target> (1,758)
STAT

>  <Form> (1,758)
Free Base

>  <URL> (1,758)
http://www.selleckchem.com/products/sh-4-54.html

>  <CAS Number> (1,758)
1456632-40-8

>  <ALogP> (1,758)
6.221

>  <HBA_Count> (1,758)
4

>  <HBD_Count> (1,758)
0

>  <Num_RotatableBonds> (1,758)
9

$$$$
Promethazine hydrochloride.cdx
csChFnd80/05111810222D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,759)
1759

>  <Formula> (1,759)
C17H21ClN2S

>  <MolWeight> (1,759)
320.88004

>  <Item Name> (1,759)
Promethazine HCl

>  <Catalog Number> (1,759)
S4293

>  <Synonyms> (1,759)
N/A

>  <Target> (1,759)
Histamine Receptor

>  <Form> (1,759)
Hydrochloride

>  <URL> (1,759)
http://www.selleckchem.com/products/promethazine-hcl.html

>  <CAS Number> (1,759)
58-33-3

>  <ALogP> (1,759)
4.772

>  <HBA_Count> (1,759)
0

>  <HBD_Count> (1,759)
0

>  <Num_RotatableBonds> (1,759)
3

$$$$
MetoclopraMide HCl.cdx
csChFnd80/05111810222D

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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  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
M  END
>  <Mol_ID> (1,760)
1760

>  <Formula> (1,760)
C14H23Cl2N3O2

>  <MolWeight> (1,760)
336.25732

>  <Item Name> (1,760)
MetoclopraMide HCl

>  <Catalog Number> (1,760)
S4289

>  <Synonyms> (1,760)
N/A

>  <Target> (1,760)
Dopamine Receptor

>  <Form> (1,760)
Hydrochloride

>  <URL> (1,760)
http://www.selleckchem.com/products/metoclopramide-hcl.html

>  <CAS Number> (1,760)
7232-21-5

>  <ALogP> (1,760)
2.157

>  <HBA_Count> (1,760)
2

>  <HBD_Count> (1,760)
2

>  <Num_RotatableBonds> (1,760)
7

$$$$
Zotarolimus.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,761)
1761

>  <Formula> (1,761)
C52H79N5O12

>  <MolWeight> (1,761)
966.20996

>  <Item Name> (1,761)
Zotarolimus (ABT-578)

>  <Catalog Number> (1,761)
S7091

>  <Synonyms> (1,761)
N/A

>  <Target> (1,761)
mTOR

>  <Form> (1,761)
Free Base

>  <URL> (1,761)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

>  <CAS Number> (1,761)
221877-54-9

>  <ALogP> (1,761)
5.793

>  <HBA_Count> (1,761)
13

>  <HBD_Count> (1,761)
1

>  <Num_RotatableBonds> (1,761)
7

$$$$
Rotigotine.cdx
csChFnd80/05111810222D

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    1.2124    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,762)
1762

>  <Formula> (1,762)
C19H25NOS

>  <MolWeight> (1,762)
315.4729

>  <Item Name> (1,762)
Rotigotine

>  <Catalog Number> (1,762)
S4274

>  <Synonyms> (1,762)
N/A

>  <Target> (1,762)
Dopamine Receptor

>  <Form> (1,762)
Free Base

>  <URL> (1,762)
http://www.selleckchem.com/products/rotigotine.html

>  <CAS Number> (1,762)
99755-59-6

>  <ALogP> (1,762)
4.986

>  <HBA_Count> (1,762)
0

>  <HBD_Count> (1,762)
1

>  <Num_RotatableBonds> (1,762)
6

$$$$
PD 151746 .cdx
csChFnd80/05111810222D

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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
    3.6373    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.1623    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
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 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
   12.2811    3.0028    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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  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
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,767)
1767

>  <Formula> (1,767)
C21H28ClNO

>  <MolWeight> (1,767)
345.90612

>  <Item Name> (1,767)
Diphenidol HCl

>  <Catalog Number> (1,767)
S4292

>  <Synonyms> (1,767)
N/A

>  <Target> (1,767)
AChR

>  <Form> (1,767)
Hydrochloride

>  <URL> (1,767)
http://www.selleckchem.com/products/diphenidol-hcl.html

>  <CAS Number> (1,767)
3254-89-5

>  <ALogP> (1,767)
4.774

>  <HBA_Count> (1,767)
0

>  <HBD_Count> (1,767)
0

>  <Num_RotatableBonds> (1,767)
6

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/05111810222D

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9591    6.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    5.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    6.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    7.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636    4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    5.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6759    6.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6664    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9165    3.6096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7788    2.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.6132    3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5037    1.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.3385    1.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1487    1.9568    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
 15 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
 16 20  1  0  0  0  0
 15 21  1  1  0  0  0
 20 22  1  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
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 28 22  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
 32 34  1  1  0  0  0
 29 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,768)
1768

>  <Formula> (1,768)
C23H34N3Na2O10P

>  <MolWeight> (1,768)
589.483461

>  <Item Name> (1,768)
Phosphoramidon Disodium Salt

>  <Catalog Number> (1,768)
S7382

>  <Synonyms> (1,768)
N/A

>  <Target> (1,768)
Others

>  <Form> (1,768)
Disodium Salt

>  <URL> (1,768)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

>  <CAS Number> (1,768)
164204-38-0

>  <ALogP> (1,768)
0.472

>  <HBA_Count> (1,768)
4

>  <HBD_Count> (1,768)
6

>  <Num_RotatableBonds> (1,768)
11

$$$$
Digoxin .cdx
csChFnd80/05111810222D

 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
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3 56  1  6  0  0  0
  1 57  1  1  0  0  0
 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> (1,769)
1769

>  <Formula> (1,769)
C41H64O14

>  <MolWeight> (1,769)
780.93846

>  <Item Name> (1,769)
Digoxin

>  <Catalog Number> (1,769)
S4290

>  <Synonyms> (1,769)
N/A

>  <Target> (1,769)
Sodium Channel

>  <Form> (1,769)
Free Base

>  <URL> (1,769)
http://www.selleckchem.com/products/digoxin.html

>  <CAS Number> (1,769)
20830-75-5

>  <ALogP> (1,769)
1.999

>  <HBA_Count> (1,769)
8

>  <HBD_Count> (1,769)
5

>  <Num_RotatableBonds> (1,769)
7

$$$$
Dicoumarol.cdx
csChFnd80/05111810222D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,770)
1770

>  <Formula> (1,770)
C19H12O6

>  <MolWeight> (1,770)
336.29498

>  <Item Name> (1,770)
Dicoumarol

>  <Catalog Number> (1,770)
S4299

>  <Synonyms> (1,770)
Dicumarol

>  <Target> (1,770)
Others

>  <Form> (1,770)
Free Base

>  <URL> (1,770)
http://www.selleckchem.com/products/dicoumarol.html

>  <CAS Number> (1,770)
66-76-2

>  <ALogP> (1,770)
2.789

>  <HBA_Count> (1,770)
4

>  <HBD_Count> (1,770)
2

>  <Num_RotatableBonds> (1,770)
2

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,771)
1771

>  <Formula> (1,771)
C19H17NO3

>  <MolWeight> (1,771)
307.34318

>  <Item Name> (1,771)
SF1670 (PTEN inhibitor)

>  <Catalog Number> (1,771)
S7310

>  <Synonyms> (1,771)
N/A

>  <Target> (1,771)
PTEN

>  <Form> (1,771)
Free Base

>  <URL> (1,771)
http://www.selleckchem.com/products/sf1670.html

>  <CAS Number> (1,771)
345630-40-2

>  <ALogP> (1,771)
3.475

>  <HBA_Count> (1,771)
3

>  <HBD_Count> (1,771)
1

>  <Num_RotatableBonds> (1,771)
2

$$$$
IM-12.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,772)
1772

>  <Formula> (1,772)
C22H20FN3O2

>  <MolWeight> (1,772)
377.4115032

>  <Item Name> (1,772)
IM-12

>  <Catalog Number> (1,772)
S7566

>  <Synonyms> (1,772)
N/A

>  <Target> (1,772)
GSK-3

>  <Form> (1,772)
Free Base

>  <URL> (1,772)
http://www.selleckchem.com/products/im-12.html

>  <CAS Number> (1,772)
1129669-05-1

>  <ALogP> (1,772)
3.074

>  <HBA_Count> (1,772)
2

>  <HBD_Count> (1,772)
2

>  <Num_RotatableBonds> (1,772)
5

$$$$
Procainamide hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,773)
1773

>  <Formula> (1,773)
C13H22ClN3O

>  <MolWeight> (1,773)
271.78628

>  <Item Name> (1,773)
Procainamide HCl

>  <Catalog Number> (1,773)
S4294

>  <Synonyms> (1,773)
N/A

>  <Target> (1,773)
Sodium Channel

>  <Form> (1,773)
Hydrochloride

>  <URL> (1,773)
http://www.selleckchem.com/products/procainamide-hcl.html

>  <CAS Number> (1,773)
614-39-1

>  <ALogP> (1,773)
1.509

>  <HBA_Count> (1,773)
1

>  <HBD_Count> (1,773)
2

>  <Num_RotatableBonds> (1,773)
6

$$$$
Labetalol hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,774)
1774

>  <Formula> (1,774)
C19H25ClN2O3

>  <MolWeight> (1,774)
364.8664

>  <Item Name> (1,774)
Labetalol HCl

>  <Catalog Number> (1,774)
S4291

>  <Synonyms> (1,774)
N/A

>  <Target> (1,774)
Adrenergic Receptor

>  <Form> (1,774)
Hydrochloride

>  <URL> (1,774)
http://www.selleckchem.com/products/labetalol-hcl.html

>  <CAS Number> (1,774)
32780-64-6

>  <ALogP> (1,774)
2.737

>  <HBA_Count> (1,774)
1

>  <HBD_Count> (1,774)
4

>  <Num_RotatableBonds> (1,774)
8

$$$$
deltarasin.cdx
csChFnd80/05111810222D

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M  END
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1775

>  <Formula> (1,775)
C40H37N5O

>  <MolWeight> (1,775)
603.75468

>  <Item Name> (1,775)
Deltarasin

>  <Catalog Number> (1,775)
S7224

>  <Synonyms> (1,775)
N/A

>  <Target> (1,775)
PDE

>  <Form> (1,775)
Free Base

>  <URL> (1,775)
http://www.selleckchem.com/products/deltarasin.html

>  <CAS Number> (1,775)
1440898-61-2

>  <ALogP> (1,775)
8.52

>  <HBA_Count> (1,775)
3

>  <HBD_Count> (1,775)
1

>  <Num_RotatableBonds> (1,775)
9

$$$$
Optovin.cdx
csChFnd80/05111810222D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,776)
1776

>  <Formula> (1,776)
C15H13N3OS2

>  <MolWeight> (1,776)
315.41322

>  <Item Name> (1,776)
Optovin

>  <Catalog Number> (1,776)
S8073

>  <Synonyms> (1,776)
N/A

>  <Target> (1,776)
Calcium Channel

>  <Form> (1,776)
Free Base

>  <URL> (1,776)
http://www.selleckchem.com/products/optovin.html

>  <CAS Number> (1,776)
348575-88-2

>  <ALogP> (1,776)
2.858

>  <HBA_Count> (1,776)
2

>  <HBD_Count> (1,776)
1

>  <Num_RotatableBonds> (1,776)
2

$$$$
Meclofenamate sodium.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,777)
1777

>  <Formula> (1,777)
C14H10Cl2NNaO2

>  <MolWeight> (1,777)
318.13047

>  <Item Name> (1,777)
Meclofenamate sodium

>  <Catalog Number> (1,777)
S4295

>  <Synonyms> (1,777)
N/A

>  <Target> (1,777)
COX

>  <Form> (1,777)
Sodium Salt

>  <URL> (1,777)
http://www.selleckchem.com/products/meclofenamate-sodium.html

>  <CAS Number> (1,777)
6385-02-0

>  <ALogP> (1,777)
4.915

>  <HBA_Count> (1,777)
2

>  <HBD_Count> (1,777)
1

>  <Num_RotatableBonds> (1,777)
4

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/05111810222D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,778)
1778

>  <Formula> (1,778)
C17H17ClF6N2O

>  <MolWeight> (1,778)
414.7730992

>  <Item Name> (1,778)
Mefloquine HCl

>  <Catalog Number> (1,778)
S4420

>  <Synonyms> (1,778)
N/A

>  <Target> (1,778)
Antifection

>  <Form> (1,778)
Hydrochloride

>  <URL> (1,778)
http://www.selleckchem.com/products/mefloquine-hcl.html

>  <CAS Number> (1,778)
51773-92-3

>  <ALogP> (1,778)
4.684

>  <HBA_Count> (1,778)
1

>  <HBD_Count> (1,778)
2

>  <Num_RotatableBonds> (1,778)
4

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/05111810222D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,779)
1779

>  <Formula> (1,779)
C20H18FN5O2

>  <MolWeight> (1,779)
379.3876232

>  <Item Name> (1,779)
HSP990 (NVP-HSP990)

>  <Catalog Number> (1,779)
S7097

>  <Synonyms> (1,779)
N/A

>  <Target> (1,779)
HSP (e.g. HSP90)

>  <Form> (1,779)
Free Base

>  <URL> (1,779)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (1,779)
934343-74-5

>  <ALogP> (1,779)
2.669

>  <HBA_Count> (1,779)
5

>  <HBD_Count> (1,779)
2

>  <Num_RotatableBonds> (1,779)
3

$$$$
3-deazaneplanocin A (DZNeP).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,780)
1780

>  <Formula> (1,780)
C12H15ClN4O3

>  <MolWeight> (1,780)
298.7255

>  <Item Name> (1,780)
3-deazaneplanocin A (DZNeP) HCl

>  <Catalog Number> (1,780)
S7120

>  <Synonyms> (1,780)
N/A

>  <Target> (1,780)
Histone Methyltransferase

>  <Form> (1,780)
Hydrochloride 

>  <URL> (1,780)
http://www.selleckchem.com/products/3-deazaneplanocin-a-dznep.html

>  <CAS Number> (1,780)
120964-45-6

>  <ALogP> (1,780)
-0.776

>  <HBA_Count> (1,780)
2

>  <HBD_Count> (1,780)
4

>  <Num_RotatableBonds> (1,780)
2

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,781)
1781

>  <Formula> (1,781)
C64H110N6O16

>  <MolWeight> (1,781)
1219.5888

>  <Item Name> (1,781)
Aliskiren Hemifumarate

>  <Catalog Number> (1,781)
S2199

>  <Synonyms> (1,781)
N/A

>  <Target> (1,781)
RAAS

>  <Form> (1,781)
fumarate salt

>  <URL> (1,781)
http://www.selleckchem.com/products/Aliskiren-hemifumarate.html

>  <CAS Number> (1,781)
173334-58-2

>  <ALogP> (1,781)
1.735

>  <HBA_Count> (1,781)
12

>  <HBD_Count> (1,781)
8

>  <Num_RotatableBonds> (1,781)
40

$$$$
Bepotastine besilate.cdx
csChFnd80/05111810222D

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    6.0622    9.0804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,782)
1782

>  <Formula> (1,782)
C27H31ClN2O6S

>  <MolWeight> (1,782)
547.06284

>  <Item Name> (1,782)
Bepotastine Besilate

>  <Catalog Number> (1,782)
S3037

>  <Synonyms> (1,782)
N/A

>  <Target> (1,782)
Histamine Receptor

>  <Form> (1,782)
Besilate salt

>  <URL> (1,782)
http://www.selleckchem.com/products/bepotastine-besilate.html

>  <CAS Number> (1,782)
190786-44-8

>  <ALogP> (1,782)
1.371

>  <HBA_Count> (1,782)
3

>  <HBD_Count> (1,782)
0

>  <Num_RotatableBonds> (1,782)
9

$$$$
Caspofungin acetate.cdx
csChFnd80/05111810222D

 90 91  0  0  0  0  0  0  0  0999 V2000
    1.2082   14.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332   13.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,783)
1783

>  <Formula> (1,783)
C56H96N10O19

>  <MolWeight> (1,783)
1213.41704

>  <Item Name> (1,783)
Caspofungin Acetate

>  <Catalog Number> (1,783)
S3073

>  <Synonyms> (1,783)
N/A

>  <Target> (1,783)
Antifection

>  <Form> (1,783)
diacetate

>  <URL> (1,783)
http://www.selleckchem.com/products/caspofungin-acetate.html

>  <CAS Number> (1,783)
179463-17-3

>  <ALogP> (1,783)
-8.482

>  <HBA_Count> (1,783)
9

>  <HBD_Count> (1,783)
16

>  <Num_RotatableBonds> (1,783)
23

$$$$
Doripenem Hydrate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,784)
1784

>  <Formula> (1,784)
C15H26N4O7S2

>  <MolWeight> (1,784)
438.51954

>  <Item Name> (1,784)
Doripenem Hydrate

>  <Catalog Number> (1,784)
S1374

>  <Synonyms> (1,784)
S-4661

>  <Target> (1,784)
Antifection

>  <Form> (1,784)
Hydrate

>  <URL> (1,784)
http://www.selleckchem.com/products/Doripenem-Hydrate.html

>  <CAS Number> (1,784)
364622-82-2

>  <ALogP> (1,784)
-5.546

>  <HBA_Count> (1,784)
4

>  <HBD_Count> (1,784)
4

>  <Num_RotatableBonds> (1,784)
7

$$$$
Fesoterodine fumarate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,785)
1785

>  <Formula> (1,785)
C30H41NO7

>  <MolWeight> (1,785)
527.64904

>  <Item Name> (1,785)
Fesoterodine Fumarate

>  <Catalog Number> (1,785)
S2240

>  <Synonyms> (1,785)
N/A

>  <Target> (1,785)
AChR

>  <Form> (1,785)
Fumarate 

>  <URL> (1,785)
http://www.selleckchem.com/products/Fesoterodine-fumarate-Toviaz.html

>  <CAS Number> (1,785)
286930-03-8

>  <ALogP> (1,785)
2.714

>  <HBA_Count> (1,785)
4

>  <HBD_Count> (1,785)
1

>  <Num_RotatableBonds> (1,785)
13

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,786)
1786

>  <Formula> (1,786)
C37H56F7N6O16P

>  <MolWeight> (1,786)
1004.8337234

>  <Item Name> (1,786)
Fosaprepitant dimeglumine salt

>  <Catalog Number> (1,786)
S3038

>  <Synonyms> (1,786)
MK-0517

>  <Target> (1,786)
Others

>  <Form> (1,786)
dimeglumine salt

>  <URL> (1,786)
http://www.selleckchem.com/products/fosaprepitant.html

>  <CAS Number> (1,786)
265121-04-8

>  <ALogP> (1,786)
-1.235

>  <HBA_Count> (1,786)
4

>  <HBD_Count> (1,786)
13

>  <Num_RotatableBonds> (1,786)
21

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/05111810222D

 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
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    4.8455    4.9583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5240    4.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    4.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3216    3.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5096    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  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
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 12 27  1  1  0  0  0
  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> (1,787)
1787

>  <Formula> (1,787)
C22H26ClF2NO4

>  <MolWeight> (1,787)
441.8959464

>  <Item Name> (1,787)
Nebivolol HCl

>  <Catalog Number> (1,787)
S1549

>  <Synonyms> (1,787)
N/A

>  <Target> (1,787)
Adrenergic Receptor

>  <Form> (1,787)
Hydrochloride

>  <URL> (1,787)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <CAS Number> (1,787)
152520-56-4

>  <ALogP> (1,787)
3.939

>  <HBA_Count> (1,787)
2

>  <HBD_Count> (1,787)
3

>  <Num_RotatableBonds> (1,787)
6

$$$$
Ouabain Octahydrate.cdx
csChFnd80/05111810222D

 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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   12.7160    6.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 31 32  1  0  0  0  0
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 32 34  1  1  0  0  0
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  5 42  1  0  0  0  0
  7 43  1  6  0  0  0
 10 14  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,788)
1788

>  <Formula> (1,788)
C29H60O20

>  <MolWeight> (1,788)
728.7747

>  <Item Name> (1,788)
Ouabain

>  <Catalog Number> (1,788)
S4016

>  <Synonyms> (1,788)
N/A

>  <Target> (1,788)
Sodium Channel

>  <Form> (1,788)
8hydrate

>  <URL> (1,788)
http://www.selleckchem.com/products/ouabain.html

>  <CAS Number> (1,788)
630-60-4

>  <ALogP> (1,788)
-3.829

>  <HBA_Count> (1,788)
4

>  <HBD_Count> (1,788)
6

>  <Num_RotatableBonds> (1,788)
4

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/05111810222D

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.4165   14.3134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,789)
1789

>  <Formula> (1,789)
C44H69NO12

>  <MolWeight> (1,789)
804.01816

>  <Item Name> (1,789)
Tacrolimus (FK506)

>  <Catalog Number> (1,789)
S5003

>  <Synonyms> (1,789)
FR900506

>  <Target> (1,789)
mTOR

>  <Form> (1,789)
Free Base

>  <URL> (1,789)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

>  <CAS Number> (1,789)
104987-11-3

>  <ALogP> (1,789)
4.832

>  <HBA_Count> (1,789)
9

>  <HBD_Count> (1,789)
2

>  <Num_RotatableBonds> (1,789)
7

$$$$
Rosuvastatin calcium.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,790)
1790

>  <Formula> (1,790)
C44H54CaF2N6O12S2

>  <MolWeight> (1,790)
1001.1373664

>  <Item Name> (1,790)
Rosuvastatin Calcium

>  <Catalog Number> (1,790)
S2169

>  <Synonyms> (1,790)
ZD4522

>  <Target> (1,790)
HMG-CoA Reductase

>  <Form> (1,790)
Calcium salt

>  <URL> (1,790)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

>  <CAS Number> (1,790)
147098-20-2

>  <ALogP> (1,790)
1.906

>  <HBA_Count> (1,790)
8

>  <HBD_Count> (1,790)
4

>  <Num_RotatableBonds> (1,790)
20

$$$$
R-Ruxolitinib.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,791)
1791

>  <Formula> (1,791)
C17H18N6

>  <MolWeight> (1,791)
306.36502

>  <Item Name> (1,791)
Ruxolitinib (INCB018424)

>  <Catalog Number> (1,791)
S1378

>  <Synonyms> (1,791)
N/A

>  <Target> (1,791)
JAK

>  <Form> (1,791)
Free Base

>  <URL> (1,791)
http://www.selleckchem.com/products/INCB18424.html

>  <CAS Number> (1,791)
941678-49-5

>  <ALogP> (1,791)
2.88

>  <HBA_Count> (1,791)
3

>  <HBD_Count> (1,791)
1

>  <Num_RotatableBonds> (1,791)
4

$$$$
Temsirolimus.cdx
csChFnd80/05111810222D

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Temsirolimus (CCI-779, NSC 683864)

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>  <Target> (1,792)
mTOR

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>  <URL> (1,792)
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$$$$
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csChFnd80/05111810222D

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Santacruzamate A (CAY10683)

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N/A

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HDAC

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Free Base

>  <URL> (1,793)
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1477949-42-0

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9

$$$$
6H05.cdx
csChFnd80/05111810222D

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Rho

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triflouroacetate

>  <URL> (1,794)
http://www.selleckchem.com/products/6h05.html

>  <CAS Number> (1,794)
No

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$$$$
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Filgotinib£¨GLPG0643)

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S7605

>  <Synonyms> (1,799)
N/A

>  <Target> (1,799)
JAK

>  <Form> (1,799)
Free Base

>  <URL> (1,799)
http://www.selleckchem.com/products/filgotinib.html

>  <CAS Number> (1,799)
1206161-97-8

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5

$$$$
Mupirocin .cdx
csChFnd80/05111810222D

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N/A

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DNA/RNA Synthesis

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12650-69-0

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$$$$
Nitenpyram.cdx
csChFnd80/05111810222D

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>  <Formula> (1,801)
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AChR

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6

$$$$
PFI-3.cdx
csChFnd80/05111810222D

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>  <Formula> (1,802)
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321.37306

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PFI-3

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N/A

>  <Target> (1,802)
Epigenetic Reader Domain

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$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,803)
1803

>  <Formula> (1,803)
C38H65NO14

>  <MolWeight> (1,803)
759.921

>  <Item Name> (1,803)
Erythromycin Cyclocarbonate

>  <Catalog Number> (1,803)
S7550

>  <Synonyms> (1,803)
N/A

>  <Target> (1,803)
Antifection

>  <Form> (1,803)
Free Base

>  <URL> (1,803)
http://www.selleckchem.com/products/erythromycin-cyclocarbonate.html

>  <CAS Number> (1,803)
55224-05-0

>  <ALogP> (1,803)
3.172

>  <HBA_Count> (1,803)
11

>  <HBD_Count> (1,803)
2

>  <Num_RotatableBonds> (1,803)
7

$$$$
LCL161.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,804)
1804

>  <Formula> (1,804)
C26H33FN4O3S

>  <MolWeight> (1,804)
500.6286232

>  <Item Name> (1,804)
LCL161

>  <Catalog Number> (1,804)
S7009

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
IAP

>  <Form> (1,804)
Free Base

>  <URL> (1,804)
http://www.selleckchem.com/products/lcl161.html

>  <CAS Number> (1,804)
1005342-46-0

>  <ALogP> (1,804)
3.785

>  <HBA_Count> (1,804)
4

>  <HBD_Count> (1,804)
2

>  <Num_RotatableBonds> (1,804)
8

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,805)
1805

>  <Formula> (1,805)
C15H17ClIN3O3

>  <MolWeight> (1,805)
449.67125

>  <Item Name> (1,805)
K-Ras(G12C) inhibitor 12

>  <Catalog Number> (1,805)
S7331

>  <Synonyms> (1,805)
N/A

>  <Target> (1,805)
Rho

>  <Form> (1,805)
Free Base

>  <URL> (1,805)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

>  <CAS Number> (1,805)
1469337-95-8

>  <ALogP> (1,805)
1.819

>  <HBA_Count> (1,805)
2

>  <HBD_Count> (1,805)
2

>  <Num_RotatableBonds> (1,805)
4

$$$$
Tasquinimod .cdx
csChFnd80/05111810222D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,806)
1806

>  <Formula> (1,806)
C20H17F3N2O4

>  <MolWeight> (1,806)
406.3551896

>  <Item Name> (1,806)
Tasquinimod

>  <Catalog Number> (1,806)
S7617

>  <Synonyms> (1,806)
ABR-215050

>  <Target> (1,806)
HDAC

>  <Form> (1,806)
Free Base

>  <URL> (1,806)
http://www.selleckchem.com/products/tasquinimod.html

>  <CAS Number> (1,806)
254964-60-8

>  <ALogP> (1,806)
2.797

>  <HBA_Count> (1,806)
3

>  <HBD_Count> (1,806)
1

>  <Num_RotatableBonds> (1,806)
4

$$$$
AGK 2.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,807)
1807

>  <Formula> (1,807)
C23H13Cl2N3O2

>  <MolWeight> (1,807)
434.27422

>  <Item Name> (1,807)
AGK2

>  <Catalog Number> (1,807)
S7577

>  <Synonyms> (1,807)
N/A

>  <Target> (1,807)
Sirtuin

>  <Form> (1,807)
Free Base

>  <URL> (1,807)
http://www.selleckchem.com/products/agk2.html

>  <CAS Number> (1,807)
304896-28-4

>  <ALogP> (1,807)
5.641

>  <HBA_Count> (1,807)
3

>  <HBD_Count> (1,807)
1

>  <Num_RotatableBonds> (1,807)
4

$$$$
Anacardic Acid.cdx
csChFnd80/05111810222D

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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> (1,808)
1808

>  <Formula> (1,808)
C22H36O3

>  <MolWeight> (1,808)
348.51944

>  <Item Name> (1,808)
Anacardic Acid

>  <Catalog Number> (1,808)
S7582

>  <Synonyms> (1,808)
6-pentadecylsalicylic Acid

>  <Target> (1,808)
Histone Acetyltransferase

>  <Form> (1,808)
Free Base

>  <URL> (1,808)
http://www.selleckchem.com/products/anacardic-acid.html

>  <CAS Number> (1,808)
16611-84-0

>  <ALogP> (1,808)
8.09

>  <HBA_Count> (1,808)
1

>  <HBD_Count> (1,808)
1

>  <Num_RotatableBonds> (1,808)
15

$$$$
Abscisic acid.cdx
csChFnd80/05111810222D

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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  6  9  1  0  0  0  0
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 14 16  1  0  0  0  0
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  4 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,809)
1809

>  <Formula> (1,809)
C15H20O4

>  <MolWeight> (1,809)
264.3169

>  <Item Name> (1,809)
Abscisic Acid (Dormin)

>  <Catalog Number> (1,809)
S7594

>  <Synonyms> (1,809)
Abscisin II

>  <Target> (1,809)
Others

>  <Form> (1,809)
Free Base

>  <URL> (1,809)
http://www.selleckchem.com/products/abscisic-acid-dormin.html

>  <CAS Number> (1,809)
21293-29-8

>  <ALogP> (1,809)
2.161

>  <HBA_Count> (1,809)
2

>  <HBD_Count> (1,809)
0

>  <Num_RotatableBonds> (1,809)
3

$$$$
Salmeterol xinafoate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,810)
1810

>  <Formula> (1,810)
C36H45NO7

>  <MolWeight> (1,810)
603.745

>  <Item Name> (1,810)
Salmeterol Xinafoate

>  <Catalog Number> (1,810)
S4296

>  <Synonyms> (1,810)
N/A

>  <Target> (1,810)
Adrenergic Receptor

>  <Form> (1,810)
xinafoate

>  <URL> (1,810)
http://www.selleckchem.com/products/salmeterol-xinafoate.html

>  <CAS Number> (1,810)
94749-08-3

>  <ALogP> (1,810)
3.673

>  <HBA_Count> (1,810)
2

>  <HBD_Count> (1,810)
5

>  <Num_RotatableBonds> (1,810)
17

$$$$
GNF5837.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,811)
1811

>  <Formula> (1,811)
C28H21F4N5O2

>  <MolWeight> (1,811)
535.4922528

>  <Item Name> (1,811)
GNF-5837

>  <Catalog Number> (1,811)
S7519

>  <Synonyms> (1,811)
N/A

>  <Target> (1,811)
Trk receptor

>  <Form> (1,811)
Free Base

>  <URL> (1,811)
http://www.selleckchem.com/products/gnf-5837.html

>  <CAS Number> (1,811)
1033769-28-6

>  <ALogP> (1,811)
5.993

>  <HBA_Count> (1,811)
2

>  <HBD_Count> (1,811)
5

>  <Num_RotatableBonds> (1,811)
6

$$$$
PD128907.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,812)
1812

>  <Formula> (1,812)
C14H20ClNO3

>  <MolWeight> (1,812)
285.7665

>  <Item Name> (1,812)
PD128907 HCl

>  <Catalog Number> (1,812)
S2168

>  <Synonyms> (1,812)
PD128907

>  <Target> (1,812)
Dopamine Receptor

>  <Form> (1,812)
Hydrochloride 

>  <URL> (1,812)
http://www.selleckchem.com/products/PD-128907.html

>  <CAS Number> (1,812)
112960-16-4

>  <ALogP> (1,812)
2.463

>  <HBA_Count> (1,812)
2

>  <HBD_Count> (1,812)
1

>  <Num_RotatableBonds> (1,812)
2

$$$$
WS6 .cdx
csChFnd80/05111810222D

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M  END
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1813

>  <Formula> (1,813)
C29H31F3N6O3

>  <MolWeight> (1,813)
568.5900496

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WS6

>  <Catalog Number> (1,813)
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>  <Synonyms> (1,813)
N/A

>  <Target> (1,813)
I¦ÊB/IKK

>  <Form> (1,813)
Free Base

>  <URL> (1,813)
http://www.selleckchem.com/products/ws6.html

>  <CAS Number> (1,813)
1421227-53-3

>  <ALogP> (1,813)
4.36

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5

>  <HBD_Count> (1,813)
2

>  <Num_RotatableBonds> (1,813)
10

$$$$
MG 101.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,814)
1814

>  <Formula> (1,814)
C20H37N3O4

>  <MolWeight> (1,814)
383.52548

>  <Item Name> (1,814)
MG-101 (ALLN)

>  <Catalog Number> (1,814)
S7386

>  <Synonyms> (1,814)
Calpain inhibitor-1

>  <Target> (1,814)
Cysteine Protease

>  <Form> (1,814)
Oxalate

>  <URL> (1,814)
http://www.selleckchem.com/products/mg-101-alln.html

>  <CAS Number> (1,814)
110044-82-1

>  <ALogP> (1,814)
2.348

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4

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3

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13

$$$$
Splitomicin.cdx
csChFnd80/05111810222D

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>  <Formula> (1,815)
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Splitomicin

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Sirtuin

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FGFR

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AChR

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>  <Target> (1,821)
Histone Acetyltransferase

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hydrobromide salt

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$$$$
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TCS JNK 5a

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JNK

>  <Form> (1,833)
Free Base

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http://www.selleckchem.com/products/jnk-inhibitor-ix.html

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312917-14-9

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(-)-Nutlin-3

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Mdm2

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Free Base

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$$$$
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$$$$
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csChFnd80/05111810222D

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Citrate

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http://www.selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

>  <CAS Number> (1,836)
23142-01-0

>  <ALogP> (1,836)
2.949

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>  <HBD_Count> (1,836)
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8

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/05111810222D

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Levobupivacaine HCl

>  <Catalog Number> (1,837)
S4061

>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
Sodium Channel

>  <Form> (1,837)
Hydrochloride

>  <URL> (1,837)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

>  <CAS Number> (1,837)
27262-48-2

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1

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$$$$
WS3.cdx
csChFnd80/05111810222D

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>  <Formula> (1,838)
C28H30F3N7O3

>  <MolWeight> (1,838)
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>  <Item Name> (1,838)
WS3

>  <Catalog Number> (1,838)
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>  <Synonyms> (1,838)
N/A

>  <Target> (1,838)
I¦ÊB/IKK

>  <Form> (1,838)
Free Base

>  <URL> (1,838)
http://www.selleckchem.com/products/ws3.html

>  <CAS Number> (1,838)
1421227-52-2

>  <ALogP> (1,838)
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5

>  <HBD_Count> (1,838)
3

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9

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/05111810222D

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>  <Formula> (1,839)
C20H28ClN7O3S

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>  <Item Name> (1,839)
Cerdulatinib (PRT062070, PRT2070)

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>  <Synonyms> (1,839)
N/A

>  <Target> (1,839)
JAK

>  <Form> (1,839)
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>  <URL> (1,839)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

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1369761-01-2

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$$$$
CID755673.cdx
csChFnd80/05111810222D

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>  <Target> (1,840)
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>  <URL> (1,840)
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521937-07-5

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csChFnd80/05111810222D

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Obeticholic Acid

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>  <Synonyms> (1,841)
INT-747, 6-ECDCA

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FXR

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Free Base

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459789-99-2

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$$$$
RG7388.cdx
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Idasanutlin (RG-7388)

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>  <Target> (1,842)
Mdm2

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http://www.selleckchem.com/products/idasanutlin-rg-7388.html

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1229705-06-9

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$$$$
SB225002.cdx
csChFnd80/05111810222D

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1843

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C13H10BrN3O4

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SB225002

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CXCR

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http://www.selleckchem.com/products/sb225002.html

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182498-32-4

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$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/05111810222D

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1844

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>  <MolWeight> (1,844)
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MI-2 (Menin-MLL inhibitor)

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S7618

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
Histone Methyltransferase

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Free Base

>  <URL> (1,844)
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1271738-62-5

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$$$$
Ketorolac.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,845)
1845

>  <Formula> (1,845)
C15H13NO3

>  <MolWeight> (1,845)
255.26862

>  <Item Name> (1,845)
Ketorolac

>  <Catalog Number> (1,845)
S1646

>  <Synonyms> (1,845)
N/A

>  <Target> (1,845)
COX

>  <Form> (1,845)
Free Base

>  <URL> (1,845)
http://www.selleckchem.com/products/Ketorolac-Tromethamine(Toradol).html

>  <CAS Number> (1,845)
74103-07-4

>  <ALogP> (1,845)
2.832

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0

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3

$$$$
3469-LCZ696.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,846)
1846

>  <Formula> (1,846)
C48H58N6Na3O8R+3

>  <MolWeight> (1,846)
915.97883

>  <Item Name> (1,846)
LCZ696

>  <Catalog Number> (1,846)
S7678

>  <Synonyms> (1,846)
N/A

>  <Target> (1,846)
RAAS

>  <Form> (1,846)
Sodium salt hydrate

>  <URL> (1,846)
http://www.selleckchem.com/products/lcz696.html

>  <CAS Number> (1,846)
936623-90-4

>  <ALogP> (1,846)
8.591

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9

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2

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22

$$$$
PF-06463922.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,847)
1847

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C21H19FN6O2

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PF-06463922

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>  <Synonyms> (1,847)
N/A

>  <Target> (1,847)
ALK

>  <Form> (1,847)
Free Base

>  <URL> (1,847)
http://www.selleckchem.com/products/pf-06463922.html

>  <CAS Number> (1,847)
1454846-35-5

>  <ALogP> (1,847)
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1

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0

$$$$
ACILAC (lactulose).cdx
csChFnd80/05111810222D

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Lactulose

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N/A

>  <Target> (1,848)
Others

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Free Base

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http://www.selleckchem.com/products/Lactulose(Enulose).html

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4618-18-2

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$$$$
DTP3.cdx
csChFnd80/05111810222D

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>  <Target> (1,849)
JNK

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Free Base

>  <URL> (1,849)
http://www.selleckchem.com/products/dtp3.html

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no

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$$$$
UNC0631.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,850)
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>  <Formula> (1,850)
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>  <MolWeight> (1,850)
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>  <Item Name> (1,850)
UNC0631

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>  <Synonyms> (1,850)
N/A

>  <Target> (1,850)
Histone Methyltransferase

>  <Form> (1,850)
Free Base

>  <URL> (1,850)
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>  <CAS Number> (1,850)
1320288-19-4

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$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/05111810222D

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>  <Target> (1,858)
Histone Methyltransferase

>  <Form> (1,858)
Free Base

>  <URL> (1,858)
http://www.selleckchem.com/products/brd4770.html

>  <CAS Number> (1,858)
1374601-40-7

>  <ALogP> (1,858)
5.094

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>  <HBD_Count> (1,858)
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8

$$$$
PX-478 2HCl.cdx
csChFnd80/05111810222D

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1859

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C13H20Cl4N2O3

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394.1215

>  <Item Name> (1,859)
PX-478 2HCl

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S7612

>  <Synonyms> (1,859)
N/A

>  <Target> (1,859)
HIF

>  <Form> (1,859)
Dihydrochlorid

>  <URL> (1,859)
http://www.selleckchem.com/products/px-478-2hcl.html

>  <CAS Number> (1,859)
685898-44-6

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-0.251

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1

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8

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/05111810222D

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1860

>  <Formula> (1,860)
C22H22O8

>  <MolWeight> (1,860)
414.40528

>  <Item Name> (1,860)
Picropodophyllin (PPP)

>  <Catalog Number> (1,860)
S7668

>  <Synonyms> (1,860)
AXL1717

>  <Target> (1,860)
IGF-1R

>  <Form> (1,860)
Free Base

>  <URL> (1,860)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

>  <CAS Number> (1,860)
477-47-4

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$$$$
YK-4-279.cdx
csChFnd80/05111810222D

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1861

>  <Formula> (1,861)
C17H13Cl2NO4

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YK-4-279

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N/A

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DNA/RNA Synthesis

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Free Base

>  <URL> (1,861)
http://www.selleckchem.com/products/yk-4-279.html

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$$$$
Reversine.cdx
csChFnd80/05111810222D

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N/A

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Adenosine Receptor

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Free Base

>  <URL> (1,862)
http://www.selleckchem.com/products/reversine.html

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656820-32-5

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$$$$
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csChFnd80/05111810222D

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Factor Xa

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Tosylate hydrate

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$$$$
4SC-202.cdx
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GSK2830371.cdx
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>  <Mol_ID> (1,886)
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>  <Formula> (1,886)
C29H35F3N2O3

>  <MolWeight> (1,886)
516.5950096

>  <Item Name> (1,886)
BAF312 (Siponimod)

>  <Catalog Number> (1,886)
S7179

>  <Synonyms> (1,886)
N/A

>  <Target> (1,886)
S1P Receptor

>  <Form> (1,886)
Free Base

>  <URL> (1,886)
http://www.selleckchem.com/products/baf312-siponimod.html

>  <CAS Number> (1,886)
1230487-00-9

>  <ALogP> (1,886)
3.834

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>  <HBD_Count> (1,886)
0

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10

$$$$
FTI 277 HCl.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,887)
1887

>  <Formula> (1,887)
C22H30ClN3O3S2

>  <MolWeight> (1,887)
484.0749

>  <Item Name> (1,887)
FTI 277 HCl

>  <Catalog Number> (1,887)
S7465

>  <Synonyms> (1,887)
N/A

>  <Target> (1,887)
Transferase

>  <Form> (1,887)
hydrochloride salt

>  <URL> (1,887)
http://www.selleckchem.com/products/fti-277-hcl.html

>  <CAS Number> (1,887)
180977-34-8

>  <ALogP> (1,887)
2.897

>  <HBA_Count> (1,887)
3

>  <HBD_Count> (1,887)
3

>  <Num_RotatableBonds> (1,887)
12

$$$$
GKT137831.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,888)
1888

>  <Formula> (1,888)
C21H19ClN4O2

>  <MolWeight> (1,888)
394.85416

>  <Item Name> (1,888)
GKT137831

>  <Catalog Number> (1,888)
S7171

>  <Synonyms> (1,888)
N/A

>  <Target> (1,888)
NADPH oxidase

>  <Form> (1,888)
Free Base

>  <URL> (1,888)
http://www.selleckchem.com/products/gkt137831.html

>  <CAS Number> (1,888)
1218942-37-0

>  <ALogP> (1,888)
2.366

>  <HBA_Count> (1,888)
2

>  <HBD_Count> (1,888)
1

>  <Num_RotatableBonds> (1,888)
3

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,889)
1889

>  <Formula> (1,889)
C24H28Cl2N2O4

>  <MolWeight> (1,889)
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>  <Item Name> (1,889)
SBE 13 HCl

>  <Catalog Number> (1,889)
S7720

>  <Synonyms> (1,889)
N/A

>  <Target> (1,889)
PLK

>  <Form> (1,889)
Hydrochloride

>  <URL> (1,889)
http://www.selleckchem.com/products/sbe-13-hcl.html

>  <CAS Number> (1,889)
1052532-15-6

>  <ALogP> (1,889)
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5

>  <HBD_Count> (1,889)
1

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11

$$$$
Bikinin.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,890)
1890

>  <Formula> (1,890)
C9H9BrN2O3

>  <MolWeight> (1,890)
273.08336

>  <Item Name> (1,890)
Bikinin

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S7722

>  <Synonyms> (1,890)
N/A

>  <Target> (1,890)
GSK-3

>  <Form> (1,890)
Free Base

>  <URL> (1,890)
http://www.selleckchem.com/products/bikinin.html

>  <CAS Number> (1,890)
188011-69-0

>  <ALogP> (1,890)
0.932

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3

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1

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4

$$$$
SD208.cdx
csChFnd80/05111810222D

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Combretastatin A4.cdx
csChFnd80/05111810222D

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csChFnd80/05111810222D

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csChFnd80/05111810222D

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$$$$
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$$$$
LY2409881.cdx
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    6.0453    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8329    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 49 50  1  0  0  0  0
  7 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,935)
1935

>  <Formula> (1,935)
C33H33N3O15

>  <MolWeight> (1,935)
711.62622

>  <Item Name> (1,935)
BRD7552

>  <Catalog Number> (1,935)
S7363

>  <Synonyms> (1,935)
N/A

>  <Target> (1,935)
Others

>  <Form> (1,935)
Free Base

>  <URL> (1,935)
http://www.selleckchem.com/products/brd7552.html

>  <CAS Number> (1,935)
1137359-47-7

>  <ALogP> (1,935)
3.49

>  <HBA_Count> (1,935)
14

>  <HBD_Count> (1,935)
4

>  <Num_RotatableBonds> (1,935)
14

$$$$
Purvalanol A.cdx
csChFnd80/05111810222D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,936)
1936

>  <Formula> (1,936)
C19H25ClN6O

>  <MolWeight> (1,936)
388.8944

>  <Item Name> (1,936)
Purvalanol A

>  <Catalog Number> (1,936)
S7793

>  <Synonyms> (1,936)
N/A

>  <Target> (1,936)
CDK

>  <Form> (1,936)
Free Base

>  <URL> (1,936)
http://www.selleckchem.com/products/purvalanol-a.html

>  <CAS Number> (1,936)
212844-53-6

>  <ALogP> (1,936)
4.462

>  <HBA_Count> (1,936)
3

>  <HBD_Count> (1,936)
3

>  <Num_RotatableBonds> (1,936)
7

$$$$
AZD2932.cdx
csChFnd80/05111810222D

 33 36  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
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0650    4.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    5.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9964    4.8547    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> (1,937)
1937

>  <Formula> (1,937)
C24H25N5O4

>  <MolWeight> (1,937)
447.4864

>  <Item Name> (1,937)
AZD2932

>  <Catalog Number> (1,937)
S7003

>  <Synonyms> (1,937)
N/A

>  <Target> (1,937)
PDGFR

>  <Form> (1,937)
Free Base

>  <URL> (1,937)
http://www.selleckchem.com/products/azd2932.html

>  <CAS Number> (1,937)
883986-34-3

>  <ALogP> (1,937)
3.65

>  <HBA_Count> (1,937)
7

>  <HBD_Count> (1,937)
1

>  <Num_RotatableBonds> (1,937)
8

$$$$
NU1025.cdx
csChFnd80/05111810222D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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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 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,938)
1938

>  <Formula> (1,938)
C9H8N2O2

>  <MolWeight> (1,938)
176.17202

>  <Item Name> (1,938)
NU1025

>  <Catalog Number> (1,938)
S7730

>  <Synonyms> (1,938)
NSC 696807

>  <Target> (1,938)
PARP

>  <Form> (1,938)
Free Base

>  <URL> (1,938)
http://www.selleckchem.com/products/nu1025.html

>  <CAS Number> (1,938)
90417-38-2

>  <ALogP> (1,938)
0.587

>  <HBA_Count> (1,938)
2

>  <HBD_Count> (1,938)
2

>  <Num_RotatableBonds> (1,938)
0

$$$$
Marimastat (BB-25.cdx
csChFnd80/05111810222D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,939)
1939

>  <Formula> (1,939)
C15H29N3O5

>  <MolWeight> (1,939)
331.40786

>  <Item Name> (1,939)
Marimastat (BB-2516)

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S7156

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N/A

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Src

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Free Base

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$$$$
A-438079 HCl.cdx
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A-438079 HCl

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N/A

>  <Target> (1,944)
P2 Receptor

>  <Form> (1,944)
Hydrochloride

>  <URL> (1,944)
http://www.selleckchem.com/products/a-438079-hcl.html

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899431-18-6

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$$$$
KNK437.cdx
csChFnd80/05111810222D

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N/A

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HSP (e.g. HSP90)

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Free Base

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http://www.selleckchem.com/products/knk437.html

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218924-25-5

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$$$$
cyclo(RGDfK).cdx
csChFnd80/05111810222D

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Cyclo (-RGDfK)

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N/A

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Integrin

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triflouroacetate

>  <URL> (1,946)
http://www.selleckchem.com/products/cyclo-rgdfk.html

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161552-03-0

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-4.172

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$$$$
D 4476.cdx
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S7642

>  <Synonyms> (1,947)
N/A

>  <Target> (1,947)
Others

>  <Form> (1,947)
Free Base

>  <URL> (1,947)
http://www.selleckchem.com/products/d-4476.html

>  <CAS Number> (1,947)
301836-43-1

>  <ALogP> (1,947)
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5

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4

$$$$
XL147.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,948)
1948

>  <Formula> (1,948)
C25H25ClN6O4S

>  <MolWeight> (1,948)
541.0218

>  <Item Name> (1,948)
Pilaralisib (XL147)

>  <Catalog Number> (1,948)
S7645

>  <Synonyms> (1,948)
N/A

>  <Target> (1,948)
PI3K

>  <Form> (1,948)
Free Base

>  <URL> (1,948)
http://www.selleckchem.com/products/pilaralisib-xl147.html

>  <CAS Number> (1,948)
934526-89-3

>  <ALogP> (1,948)
4.012

>  <HBA_Count> (1,948)
6

>  <HBD_Count> (1,948)
4

>  <Num_RotatableBonds> (1,948)
8

$$$$
AT7519 HCl.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,949)
1949

>  <Formula> (1,949)
C16H18Cl3N5O2

>  <MolWeight> (1,949)
418.70542

>  <Item Name> (1,949)
AT7519 HCl

>  <Catalog Number> (1,949)
S7808

>  <Synonyms> (1,949)
N/A

>  <Target> (1,949)
CDK

>  <Form> (1,949)
Hydrochloride

>  <URL> (1,949)
http://www.selleckchem.com/products/at7519-hcl.html

>  <CAS Number> (1,949)
902135-91-5

>  <ALogP> (1,949)
1.98

>  <HBA_Count> (1,949)
3

>  <HBD_Count> (1,949)
4

>  <Num_RotatableBonds> (1,949)
4

$$$$
VER155008.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,950)
1950

>  <Formula> (1,950)
C25H23Cl2N7O4

>  <MolWeight> (1,950)
556.40062

>  <Item Name> (1,950)
VER155008

>  <Catalog Number> (1,950)
S7751

>  <Synonyms> (1,950)
C07

>  <Target> (1,950)
HSP (e.g. HSP90)

>  <Form> (1,950)
Free Base

>  <URL> (1,950)
http://www.selleckchem.com/products/ver155008.html

>  <CAS Number> (1,950)
1134156-31-2

>  <ALogP> (1,950)
3.253

>  <HBA_Count> (1,950)
5

>  <HBD_Count> (1,950)
4

>  <Num_RotatableBonds> (1,950)
8

$$$$
ARRY-614.cdx
csChFnd80/05111810222D

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N/A

>  <Target> (1,951)
p38 MAPK

>  <Form> (1,951)
Free Base

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>  <CAS Number> (1,951)
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>  <Formula> (1,952)
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N/A

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Histone Demethylase

>  <Form> (1,952)
Free Base

>  <URL> (1,952)
http://www.selleckchem.com/products/gsk-j1.html

>  <CAS Number> (1,952)
1373422-53-7

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Estrogen/progestogen Receptor

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>  <URL> (1,953)
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>  <CAS Number> (1,953)
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M  END
>  <Mol_ID> (1,955)
1955

>  <Formula> (1,955)
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>  <MolWeight> (1,955)
468.55352

>  <Item Name> (1,955)
HTH-01-015

>  <Catalog Number> (1,955)
S7318

>  <Synonyms> (1,955)
N/A

>  <Target> (1,955)
AMPK

>  <Form> (1,955)
Free Base

>  <URL> (1,955)
http://www.selleckchem.com/products/hth-01-015.html

>  <CAS Number> (1,955)
1613724-42-7

>  <ALogP> (1,955)
2.993

>  <HBA_Count> (1,955)
4

>  <HBD_Count> (1,955)
2

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3

$$$$
PLX3397.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,956)
1956

>  <Formula> (1,956)
C20H15ClF3N5

>  <MolWeight> (1,956)
417.8148096

>  <Item Name> (1,956)
Pexidartinib (PLX3397)

>  <Catalog Number> (1,956)
S7818

>  <Synonyms> (1,956)
N/A

>  <Target> (1,956)
CSF-1R

>  <Form> (1,956)
Free Base

>  <URL> (1,956)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

>  <CAS Number> (1,956)
1029044-16-3

>  <ALogP> (1,956)
4.811

>  <HBA_Count> (1,956)
3

>  <HBD_Count> (1,956)
2

>  <Num_RotatableBonds> (1,956)
6

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,957)
1957

>  <Formula> (1,957)
C21H21F3IN3O2

>  <MolWeight> (1,957)
531.3100196

>  <Item Name> (1,957)
Cobimetinib (GDC-0973, RG7420)

>  <Catalog Number> (1,957)
S8041

>  <Synonyms> (1,957)
XL518

>  <Target> (1,957)
MEK

>  <Form> (1,957)
Free Base

>  <URL> (1,957)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

>  <CAS Number> (1,957)
934660-93-2

>  <ALogP> (1,957)
3.701

>  <HBA_Count> (1,957)
1

>  <HBD_Count> (1,957)
2

>  <Num_RotatableBonds> (1,957)
4

$$$$
BVD-523.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,958)
1958

>  <Formula> (1,958)
C21H22Cl2N4O2

>  <MolWeight> (1,958)
433.33098

>  <Item Name> (1,958)
Ulixertinib (BVD-523, VRT752271)

>  <Catalog Number> (1,958)
S7854

>  <Synonyms> (1,958)
N/A

>  <Target> (1,958)
ERK

>  <Form> (1,958)
Free Base

>  <URL> (1,958)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

>  <CAS Number> (1,958)
869886-67-9

>  <ALogP> (1,958)
4.266

>  <HBA_Count> (1,958)
2

>  <HBD_Count> (1,958)
4

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7

$$$$
Tenofovir alafenamide.cdx
csChFnd80/05111810222D

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    6.1793    3.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9624    2.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7827    3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490    1.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3590    2.4189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5387    1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    3.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4221    6.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8253    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9731    4.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8454    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699    6.8672    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  6  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  6  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 12 27  1  6  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,959)
1959

>  <Formula> (1,959)
C21H29N6O5P

>  <MolWeight> (1,959)
476.465921

>  <Item Name> (1,959)
Tenofovir Alafenamide (GS-7340)

>  <Catalog Number> (1,959)
S7856

>  <Synonyms> (1,959)
N/A

>  <Target> (1,959)
Reverse Transcriptase

>  <Form> (1,959)
Free Base

>  <URL> (1,959)
http://www.selleckchem.com/products/tenofovir-alafenamide-gs-7340.html

>  <CAS Number> (1,959)
379270-37-8

>  <ALogP> (1,959)
1.526

>  <HBA_Count> (1,959)
8

>  <HBD_Count> (1,959)
2

>  <Num_RotatableBonds> (1,959)
12

$$$$
BPTES.cdx
csChFnd80/05111810222D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    3.0140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265    0.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841    2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0988    2.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3161    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5150    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    0.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6477    0.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0980    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9764    2.8863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2964    2.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5182    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7124    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9342    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5457    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9617    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1877    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3861    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 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
 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 21  1  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
 27 30  2  0  0  0  0
 29 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 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,960)
1960

>  <Formula> (1,960)
C24H24N6O2S3

>  <MolWeight> (1,960)
524.68136

>  <Item Name> (1,960)
BPTES

>  <Catalog Number> (1,960)
S7753

>  <Synonyms> (1,960)
N/A

>  <Target> (1,960)
Glutaminase

>  <Form> (1,960)
Free Base

>  <URL> (1,960)
http://www.selleckchem.com/products/bptes.html

>  <CAS Number> (1,960)
314045-39-1

>  <ALogP> (1,960)
3.432

>  <HBA_Count> (1,960)
6

>  <HBD_Count> (1,960)
2

>  <Num_RotatableBonds> (1,960)
12

$$$$
Licochalcone A.cdx
csChFnd80/05111810222D

 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
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    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
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    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
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,961)
1961

>  <Formula> (1,961)
C21H22O4

>  <MolWeight> (1,961)
338.39698

>  <Item Name> (1,961)
Licochalcone A

>  <Catalog Number> (1,961)
S7828

>  <Synonyms> (1,961)
N/A

>  <Target> (1,961)
Estrogen/progestogen Receptor

>  <Form> (1,961)
Free Base

>  <URL> (1,961)
http://www.selleckchem.com/products/licochalcone-a.html

>  <CAS Number> (1,961)
58749-22-7

>  <ALogP> (1,961)
4.667

>  <HBA_Count> (1,961)
2

>  <HBD_Count> (1,961)
2

>  <Num_RotatableBonds> (1,961)
6

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/05111810222D

 41 42  0  0  0  0  0  0  0  0999 V2000
    9.9779    8.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1904    9.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3986    8.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6068    9.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238    6.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8362    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0444    6.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2526    7.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6902    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9027    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1151    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1151    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9027    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6902    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3233    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    5.2861    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.1535    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 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 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  9 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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 28 34  2  0  0  0  0
 33 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 33  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,962)
1962

>  <Formula> (1,962)
C29H36N6O6

>  <MolWeight> (1,962)
564.63274

>  <Item Name> (1,962)
Eltrombopag olamine

>  <Catalog Number> (1,962)
S2229

>  <Synonyms> (1,962)
SB-497115-GR, SB497115

>  <Target> (1,962)
Thrombin

>  <Form> (1,962)
diolamine

>  <URL> (1,962)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

>  <CAS Number> (1,962)
496775-62-3

>  <ALogP> (1,962)
-0.151

>  <HBA_Count> (1,962)
4

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csChFnd80/05111810222D

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C21H30O6

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E3330

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N/A

>  <Target> (1,963)
DNA/RNA Synthesis

>  <Form> (1,963)
Free Base

>  <URL> (1,963)
http://www.selleckchem.com/products/e3330.html

>  <CAS Number> (1,963)
136164-66-4

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4.663

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12

$$$$
Endoxifen HCl.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,964)
1964

>  <Formula> (1,964)
C25H28ClNO2

>  <MolWeight> (1,964)
409.94832

>  <Item Name> (1,964)
Endoxifen HCl

>  <Catalog Number> (1,964)
S7839

>  <Synonyms> (1,964)
N/A

>  <Target> (1,964)
Estrogen/progestogen Receptor

>  <Form> (1,964)
Hydrochloride

>  <URL> (1,964)
http://www.selleckchem.com/products/endoxifen-hcl.html

>  <CAS Number> (1,964)
1032008-74-4

>  <ALogP> (1,964)
5.923

>  <HBA_Count> (1,964)
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8

$$$$
CPI-169.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,965)
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>  <Formula> (1,965)
C27H36N4O5S

>  <MolWeight> (1,965)
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>  <Item Name> (1,965)
CPI-169

>  <Catalog Number> (1,965)
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>  <Synonyms> (1,965)
N/A

>  <Target> (1,965)
Histone Methyltransferase

>  <Form> (1,965)
Free Base

>  <URL> (1,965)
http://www.selleckchem.com/products/cpi-169.html

>  <CAS Number> (1,965)
1450655-76-1

>  <ALogP> (1,965)
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8

$$$$
SC79.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,966)
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>  <Formula> (1,966)
C17H17ClN2O5

>  <MolWeight> (1,966)
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>  <Item Name> (1,966)
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>  <Catalog Number> (1,966)
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>  <Synonyms> (1,966)
N/A

>  <Target> (1,966)
Akt

>  <Form> (1,966)
Free Base

>  <URL> (1,966)
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>  <CAS Number> (1,966)
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7

$$$$
BI-847325.cdx
csChFnd80/05111810222D

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>  <Form> (1,967)
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>  <URL> (1,967)
http://www.selleckchem.com/products/bi-847325.html

>  <CAS Number> (1,967)
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>  <ALogP> (1,967)
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>  <Synonyms> (1,968)
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>  <Form> (1,968)
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>  <URL> (1,968)
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>  <CAS Number> (1,968)
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>  <ALogP> (1,968)
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>  <HBD_Count> (1,968)
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>  <Num_RotatableBonds> (1,968)
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$$$$
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>  <URL> (1,969)
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>  <CAS Number> (1,969)
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$$$$
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M  END
>  <Mol_ID> (1,970)
1970

>  <Formula> (1,970)
C24H16F3N5

>  <MolWeight> (1,970)
431.4125496

>  <Item Name> (1,970)
AZD3839

>  <Catalog Number> (1,970)
S7731

>  <Synonyms> (1,970)
N/A

>  <Target> (1,970)
BACE

>  <Form> (1,970)
Free Base

>  <URL> (1,970)
http://www.selleckchem.com/products/azd3839.html

>  <CAS Number> (1,970)
1227163-84-9

>  <ALogP> (1,970)
3.574

>  <HBA_Count> (1,970)
4

>  <HBD_Count> (1,970)
1

>  <Num_RotatableBonds> (1,970)
4

$$$$
LRRK2-IN-1.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,971)
1971

>  <Formula> (1,971)
C31H38N8O3

>  <MolWeight> (1,971)
570.68522

>  <Item Name> (1,971)
LRRK2-IN-1

>  <Catalog Number> (1,971)
S7584

>  <Synonyms> (1,971)
N/A

>  <Target> (1,971)
LRRK2

>  <Form> (1,971)
Free Base

>  <URL> (1,971)
http://www.selleckchem.com/products/lrrk2-in-1.html

>  <CAS Number> (1,971)
1234480-84-2

>  <ALogP> (1,971)
3.043

>  <HBA_Count> (1,971)
5

>  <HBD_Count> (1,971)
1

>  <Num_RotatableBonds> (1,971)
5

$$$$
LM-3632.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,972)
1972

>  <Formula> (1,972)
C31H45F6N9O12

>  <MolWeight> (1,972)
849.7325192

>  <Item Name> (1,972)
Cyclo(RGDyK)

>  <Catalog Number> (1,972)
S7844

>  <Synonyms> (1,972)
N/A

>  <Target> (1,972)
Integrin

>  <Form> (1,972)
ditrifluoroacetic acid

>  <URL> (1,972)
http://www.selleckchem.com/products/cyclo-rgdyk.html

>  <CAS Number> (1,972)
250612-42-1

>  <ALogP> (1,972)
-3.67

>  <HBA_Count> (1,972)
8

>  <HBD_Count> (1,972)
10

>  <Num_RotatableBonds> (1,972)
14

$$$$
NPS-1034.cdx
csChFnd80/05111810222D

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   15.5307   10.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1001   11.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2772   12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849   12.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3155   11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8467   13.7993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6222    5.0659    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 20 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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 29 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,973)
1973

>  <Formula> (1,973)
C31H23F2N5O3

>  <MolWeight> (1,973)
551.5428264

>  <Item Name> (1,973)
NPS-1034

>  <Catalog Number> (1,973)
S7669

>  <Synonyms> (1,973)
N/A

>  <Target> (1,973)
c-Met

>  <Form> (1,973)
Free Base

>  <URL> (1,973)
http://www.selleckchem.com/products/nps-1034.html

>  <CAS Number> (1,973)
1221713-92-3

>  <ALogP> (1,973)
4.795

>  <HBA_Count> (1,973)
4

>  <HBD_Count> (1,973)
2

>  <Num_RotatableBonds> (1,973)
6

$$$$
KN-93 H3PO4.cdx
csChFnd80/05111810222D

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   10.9111    7.5285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    7.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7057    5.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1235    6.8285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9111    8.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4853    8.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736    6.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    4.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3360    6.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0621   11.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7378    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   11.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9502    3.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1663    4.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249   13.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   13.8389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.5657    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1657    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,974)
1974

>  <Formula> (1,974)
C26H32ClN2O8PS

>  <MolWeight> (1,974)
599.032641

>  <Item Name> (1,974)
KN-93 Phosphate

>  <Catalog Number> (1,974)
S7423

>  <Synonyms> (1,974)
N/A

>  <Target> (1,974)
CaMK

>  <Form> (1,974)
Free Base

>  <URL> (1,974)
http://www.selleckchem.com/products/kn-93-phosphate.html

>  <CAS Number> (1,974)
1188890-41-6

>  <ALogP> (1,974)
4.288

>  <HBA_Count> (1,974)
3

>  <HBD_Count> (1,974)
1

>  <Num_RotatableBonds> (1,974)
11

$$$$
S4002.cdx
csChFnd80/05111810222D

 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
    7.2578    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0496    2.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4306    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  6  0  0  0
 13 16  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
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 21 14  1  0  0  0  0
 18 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 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> (1,975)
1975

>  <Formula> (1,975)
C16H20F6N5O6P

>  <MolWeight> (1,975)
523.3240802

>  <Item Name> (1,975)
Sitagliptin phosphate monohydrate

>  <Catalog Number> (1,975)
S4002

>  <Synonyms> (1,975)
MK-0431

>  <Target> (1,975)
DPP-4

>  <Form> (1,975)
 phosphate &monohydrate

>  <URL> (1,975)
http://www.selleckchem.com/products/Sitagliptin.html

>  <CAS Number> (1,975)
654671-77-9

>  <ALogP> (1,975)
1.254

>  <HBA_Count> (1,975)
3

>  <HBD_Count> (1,975)
1

>  <Num_RotatableBonds> (1,975)
5

$$$$
Dyngo-4a.cdx
csChFnd80/05111810222D

 25 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
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 17 24  1  0  0  0  0
 11 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,976)
1976

>  <Formula> (1,976)
C18H14N2O5

>  <MolWeight> (1,976)
338.31416

>  <Item Name> (1,976)
Dyngo-4a

>  <Catalog Number> (1,976)
S7163

>  <Synonyms> (1,976)
N/A

>  <Target> (1,976)
Dynamin

>  <Form> (1,976)
Free Base

>  <URL> (1,976)
http://www.selleckchem.com/products/dyngo-4a.html

>  <CAS Number> (1,976)
1256493-34-1

>  <ALogP> (1,976)
2.623

>  <HBA_Count> (1,976)
2

>  <HBD_Count> (1,976)
5

>  <Num_RotatableBonds> (1,976)
3

$$$$
AMI-1.cdx
csChFnd80/05111810222D

 36 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,977)
1977

>  <Formula> (1,977)
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>  <Item Name> (1,977)
AMI-1

>  <Catalog Number> (1,977)
S7884

>  <Synonyms> (1,977)
N/A

>  <Target> (1,977)
Histone Methyltransferase

>  <Form> (1,977)
disodium salt

>  <URL> (1,977)
http://www.selleckchem.com/products/ami-1.html

>  <CAS Number> (1,977)
20324-87-2

>  <ALogP> (1,977)
2.703

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>  <HBD_Count> (1,977)
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6

$$$$
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csChFnd80/05111810222D

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>  <Mol_ID> (1,978)
1978

>  <Formula> (1,978)
C16H14FIN4O3

>  <MolWeight> (1,978)
456.2102332

>  <Item Name> (1,978)
GDC-0623

>  <Catalog Number> (1,978)
S7553

>  <Synonyms> (1,978)
G-868

>  <Target> (1,978)
MEK

>  <Form> (1,978)
Free Base

>  <URL> (1,978)
http://www.selleckchem.com/products/gdc-0623.html

>  <CAS Number> (1,978)
1168091-68-6

>  <ALogP> (1,978)
2.284

>  <HBA_Count> (1,978)
3

>  <HBD_Count> (1,978)
3

>  <Num_RotatableBonds> (1,978)
6

$$$$
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M  END
>  <Mol_ID> (1,979)
1979

>  <Formula> (1,979)
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>  <MolWeight> (1,979)
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>  <Item Name> (1,979)
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>  <Catalog Number> (1,979)
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>  <Synonyms> (1,979)
N/A

>  <Target> (1,979)
PARP

>  <Form> (1,979)
Free Base

>  <URL> (1,979)
http://www.selleckchem.com/products/g007-lk.html

>  <CAS Number> (1,979)
1380672-07-0

>  <ALogP> (1,979)
4.347

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0

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6

$$$$
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>  <Mol_ID> (1,980)
1980

>  <Formula> (1,980)
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>  <MolWeight> (1,980)
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>  <Item Name> (1,980)
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>  <Catalog Number> (1,980)
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>  <Synonyms> (1,980)
N/A

>  <Target> (1,980)
PI3K

>  <Form> (1,980)
Free Base

>  <URL> (1,980)
http://www.selleckchem.com/products/pf-4989216.html

>  <CAS Number> (1,980)
1276553-09-3

>  <ALogP> (1,980)
2.924

>  <HBA_Count> (1,980)
3

>  <HBD_Count> (1,980)
1

>  <Num_RotatableBonds> (1,980)
3

$$$$
AZD8186.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,981)
1981

>  <Formula> (1,981)
C24H25F2N3O4

>  <MolWeight> (1,981)
457.4698064

>  <Item Name> (1,981)
AZD8186

>  <Catalog Number> (1,981)
S7694

>  <Synonyms> (1,981)
N/A

>  <Target> (1,981)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (1,981)
Free Base

>  <URL> (1,981)
http://www.selleckchem.com/products/azd8186.html

>  <CAS Number> (1,981)
1627494-13-6

>  <ALogP> (1,981)
3.418

>  <HBA_Count> (1,981)
4

>  <HBD_Count> (1,981)
1

>  <Num_RotatableBonds> (1,981)
5

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/05111810222D

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M  CFW  16 BOND_GSTEREO 5
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M  END
>  <Mol_ID> (1,982)
1982

>  <Formula> (1,982)
C18H23N5NaO8P

>  <MolWeight> (1,982)
491.367451

>  <Item Name> (1,982)
Dibutyryl-cAMP (Bucladesine)

>  <Catalog Number> (1,982)
S7858

>  <Synonyms> (1,982)
dbcAMP

>  <Target> (1,982)
PKA

>  <Form> (1,982)
sodium salt

>  <URL> (1,982)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

>  <CAS Number> (1,982)
16980-89-5

>  <ALogP> (1,982)
1.028

>  <HBA_Count> (1,982)
10

>  <HBD_Count> (1,982)
1

>  <Num_RotatableBonds> (1,982)
9

$$$$
UM171.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (1,983)
1983

>  <Formula> (1,983)
C25H27N9

>  <MolWeight> (1,983)
453.54218

>  <Item Name> (1,983)
UM171

>  <Catalog Number> (1,983)
S7608

>  <Synonyms> (1,983)
N/A

>  <Target> (1,983)
Others

>  <Form> (1,983)
Free Base

>  <URL> (1,983)
http://www.selleckchem.com/products/um171.html

>  <CAS Number> (1,983)
1448724-09-1

>  <ALogP> (1,983)
3.753

>  <HBA_Count> (1,983)
5

>  <HBD_Count> (1,983)
3

>  <Num_RotatableBonds> (1,983)
5

$$$$
S3027.cdx
csChFnd80/05111810222D

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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
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.8283    3.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8983    1.9670    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
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 11 12  1  0  0  0  0
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 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> (1,984)
1984

>  <Formula> (1,984)
C30H30CaO8

>  <MolWeight> (1,984)
558.6324

>  <Item Name> (1,984)
Fenoprofen calcium hydrate

>  <Catalog Number> (1,984)
S3027

>  <Synonyms> (1,984)
N/A

>  <Target> (1,984)
Immunology & Inflammation related

>  <Form> (1,984)
Calcium dihydrate salt

>  <URL> (1,984)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

>  <CAS Number> (1,984)
71720-56-4

>  <ALogP> (1,984)
6.802

>  <HBA_Count> (1,984)
6

>  <HBD_Count> (1,984)
0

>  <Num_RotatableBonds> (1,984)
12

$$$$
S4059.cdx
csChFnd80/05111810222D

 15 12  0  0  0  0  0  0  0  0999 V2000
    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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    3.9446    5.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  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> (1,985)
1985

>  <Formula> (1,985)
C5FeN6Na2O

>  <MolWeight> (1,985)
261.91764

>  <Item Name> (1,985)
Sodium Nitroprusside

>  <Catalog Number> (1,985)
S4059

>  <Synonyms> (1,985)
N/A

>  <Target> (1,985)
Others

>  <Form> (1,985)
Fe complex

>  <URL> (1,985)
http://www.selleckchem.com/products/sodium-nitroprusside.html

>  <CAS Number> (1,985)
14402-89-2

>  <ALogP> (1,985)
0.571

>  <HBA_Count> (1,985)
1

>  <HBD_Count> (1,985)
0

>  <Num_RotatableBonds> (1,985)
1

$$$$
Sertaconazole nitrate.cdx
csChFnd80/05111810222D

 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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    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
    7.6647    8.7015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,986)
1986

>  <Formula> (1,986)
C20H16Cl3N3O4S

>  <MolWeight> (1,986)
500.78274

>  <Item Name> (1,986)
Sertaconazole nitrate

>  <Catalog Number> (1,986)
S3161

>  <Synonyms> (1,986)
FI-7045

>  <Target> (1,986)
Antifection

>  <Form> (1,986)
Nitrate

>  <URL> (1,986)
http://www.selleckchem.com/products/sertaconazole-nitrate.html

>  <CAS Number> (1,986)
99592-39-9

>  <ALogP> (1,986)
4.584

>  <HBA_Count> (1,986)
2

>  <HBD_Count> (1,986)
0

>  <Num_RotatableBonds> (1,986)
6

$$$$
Pyrilamine Maleate.cdx
csChFnd80/05111810222D

 29 29  0  0  0  0  0  0  0  0999 V2000
    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> (1,987)
1987

>  <Formula> (1,987)
C21H27N3O5

>  <MolWeight> (1,987)
401.45618

>  <Item Name> (1,987)
Pyrilamine maleate

>  <Catalog Number> (1,987)
S4382

>  <Synonyms> (1,987)
Mepyramine Maleate

>  <Target> (1,987)
Others

>  <Form> (1,987)
maleate

>  <URL> (1,987)
http://www.selleckchem.com/products/pyrila

>  <CAS Number> (1,987)
59-33-6

>  <ALogP> (1,987)
0.09

>  <HBA_Count> (1,987)
4

>  <HBD_Count> (1,987)
0

>  <Num_RotatableBonds> (1,987)
9

$$$$
RTA 408.cdx
csChFnd80/05111810222D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4234    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8483    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.2527    4.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4478    4.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6769    4.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7186    2.8605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1182    2.8265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2867    6.1844    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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
 24  3  1  0  0  0  0
  2 25  2  0  0  0  0
  1 26  1  0  0  0  0
 26 27  3  0  0  0  0
  5 28  1  1  0  0  0
  4 29  1  6  0  0  0
 13 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
 21 33  1  0  0  0  0
 34 21  1  0  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 37  1  0  0  0  0
 36 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,988)
1988

>  <Formula> (1,988)
C33H44F2N2O3

>  <MolWeight> (1,988)
554.7108664

>  <Item Name> (1,988)
Omaveloxolone (RTA-408)

>  <Catalog Number> (1,988)
S7672

>  <Synonyms> (1,988)
N/A

>  <Target> (1,988)
NF-¦ÊB

>  <Form> (1,988)
Free Base

>  <URL> (1,988)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

>  <CAS Number> (1,988)
1474034-05-3

>  <ALogP> (1,988)
5.339

>  <HBA_Count> (1,988)
3

>  <HBD_Count> (1,988)
1

>  <Num_RotatableBonds> (1,988)
2

$$$$
8-Bromo-cAMP.cdx
csChFnd80/05111810222D

 24 27  0  0  0  0  0  0  0  0999 V2000
   11.7109    6.6719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7109    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    5.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2844    6.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    7.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    7.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4989    8.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.2327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    1.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9538    2.0539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    2.0539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2390    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    3.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    1.7734    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.3138    1.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.8765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7356    5.9717    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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
  8 24  1  0  0  0  0
 21 22  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,989)
1989

>  <Formula> (1,989)
C10H10BrN5NaO6P

>  <MolWeight> (1,989)
430.083831

>  <Item Name> (1,989)
8-Bromo-cAMP

>  <Catalog Number> (1,989)
S7857

>  <Synonyms> (1,989)
N/A

>  <Target> (1,989)
PKA

>  <Form> (1,989)
sodium salt

>  <URL> (1,989)
http://www.selleckchem.com/products/8-bromo-camp.html

>  <CAS Number> (1,989)
76939-46-3

>  <ALogP> (1,989)
-0.479

>  <HBA_Count> (1,989)
7

>  <HBD_Count> (1,989)
2

>  <Num_RotatableBonds> (1,989)
2

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/05111810222D

 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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 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
 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
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,990)
1990

>  <Formula> (1,990)
C11H13BrFN7O4S

>  <MolWeight> (1,990)
438.2328232

>  <Item Name> (1,990)
Epacadostat (INCB024360)

>  <Catalog Number> (1,990)
S7910

>  <Synonyms> (1,990)
N/A

>  <Target> (1,990)
IDO

>  <Form> (1,990)
Free Base

>  <URL> (1,990)
http://www.selleckchem.com/products/epacadostat-incb024360.html

>  <CAS Number> (1,990)
1204669-58-8

>  <ALogP> (1,990)
0.378

>  <HBA_Count> (1,990)
6

>  <HBD_Count> (1,990)
4

>  <Num_RotatableBonds> (1,990)
8

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/05111810222D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.9077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    8.2388    0.0000 Cl  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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9092    9.5828    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  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
 13 14  1  0  0  0  0
 14 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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  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 21  1  0  0  0  0
 22 27  1  0  0  0  0
 15 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 15  1  0  0  0  0
 30 33  1  1  0  0  0
 33 34  1  0  0  0  0
M  CFW  36 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,991)
1991

>  <Formula> (1,991)
C28H29Cl2N3OS

>  <MolWeight> (1,991)
526.52036

>  <Item Name> (1,991)
Smoothened Agonist (SAG) HCl

>  <Catalog Number> (1,991)
S7779

>  <Synonyms> (1,991)
N/A

>  <Target> (1,991)
Hedgehog/Smoothened

>  <Form> (1,991)
Hydrochloride

>  <URL> (1,991)
http://www.selleckchem.com/products/smoothened-agonist-sag-hcl.html

>  <CAS Number> (1,991)
912545-86-9

>  <ALogP> (1,991)
6.158

>  <HBA_Count> (1,991)
2

>  <HBD_Count> (1,991)
1

>  <Num_RotatableBonds> (1,991)
6

$$$$
TH287.cdx
csChFnd80/05111810222D

 17 18  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   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    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
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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    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    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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  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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  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,992)
1992

>  <Formula> (1,992)
C11H10Cl2N4

>  <MolWeight> (1,992)
269.1299

>  <Item Name> (1,992)
TH287

>  <Catalog Number> (1,992)
S7631

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MTH1

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Free Base

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http://www.selleckchem.com/products/th287.html

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1609960-30-6

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>  <Mol_ID> (1,993)
1993

>  <Formula> (1,993)
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BQ-123

>  <Catalog Number> (1,993)
S7883

>  <Synonyms> (1,993)
N/A

>  <Target> (1,993)
Endothelin Receptor

>  <Form> (1,993)
Free Base

>  <URL> (1,993)
http://www.selleckchem.com/products/bq-123.html

>  <CAS Number> (1,993)
136553-81-6

>  <ALogP> (1,993)
1.343

>  <HBA_Count> (1,993)
6

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5

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7

$$$$
GSK503.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (1,994)
1994

>  <Formula> (1,994)
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>  <Item Name> (1,994)
GSK503

>  <Catalog Number> (1,994)
S7804

>  <Synonyms> (1,994)
N/A

>  <Target> (1,994)
Histone Methyltransferase

>  <Form> (1,994)
Free Base

>  <URL> (1,994)
http://www.selleckchem.com/products/gsk503.html

>  <CAS Number> (1,994)
1346572-63-1

>  <ALogP> (1,994)
4.126

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3

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6

$$$$
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>  <Mol_ID> (1,995)
1995

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N/A

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Nrf2

>  <Form> (1,995)
Free Base

>  <URL> (1,995)
http://www.selleckchem.com/products/oltipraz.html

>  <CAS Number> (1,995)
64224-21-1

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2.225

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0

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1

$$$$
FLLL32.cdx
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  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,996)
1996

>  <Formula> (1,996)
C28H32O6

>  <MolWeight> (1,996)
464.55008

>  <Item Name> (1,996)
FLLL32

>  <Catalog Number> (1,996)
S7259

>  <Synonyms> (1,996)
N/A

>  <Target> (1,996)
JAK

>  <Form> (1,996)
Free Base

>  <URL> (1,996)
http://www.selleckchem.com/products/flll32.html

>  <CAS Number> (1,996)
1226895-15-3

>  <ALogP> (1,996)
5.882

>  <HBA_Count> (1,996)
6

>  <HBD_Count> (1,996)
0

>  <Num_RotatableBonds> (1,996)
10

$$$$
Bromodeoxyuridine.cdx
csChFnd80/05111810222D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.3020    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.9127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4611    2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.9127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6161    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    5.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    5.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    7.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    6.1127    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    3.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  1  0  0  0
  2  6  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  1  0  0  0  0
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 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  CFW   0 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,997)
1997

>  <Formula> (1,997)
C9H11BrN2O5

>  <MolWeight> (1,997)
307.09804

>  <Item Name> (1,997)
Bromodeoxyuridine (BrdU)

>  <Catalog Number> (1,997)
S7918

>  <Synonyms> (1,997)
N/A

>  <Target> (1,997)
DNA/RNA Synthesis

>  <Form> (1,997)
Free Base

>  <URL> (1,997)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

>  <CAS Number> (1,997)
59-14-3

>  <ALogP> (1,997)
-1.232

>  <HBA_Count> (1,997)
3

>  <HBD_Count> (1,997)
3

>  <Num_RotatableBonds> (1,997)
2

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/05111810222D

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    4.8418    4.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    3.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543    2.7977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0543    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.8979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2686    3.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6941    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6923    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4747    5.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5312    7.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7455    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6344    4.1977    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1026    9.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1704    7.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3828    7.7358    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
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  5  6  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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 13  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  6  0  0  0
  5 27  1  1  0  0  0
  3 28  1  1  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 16 31  1  6  0  0  0
  2 32  1  6  0  0  0
 22 33  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  2  0  0  0  0
  6 39  1  6  0  0  0
 13 40  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,998)
1998

>  <Formula> (1,998)
C26H44NNaO6S

>  <MolWeight> (1,998)
521.68543

>  <Item Name> (1,998)
Sodium Tauroursodeoxycholate (TUDC)

>  <Catalog Number> (1,998)
S7896

>  <Synonyms> (1,998)
N/A

>  <Target> (1,998)
Antifection

>  <Form> (1,998)
sodium salt

>  <URL> (1,998)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

>  <CAS Number> (1,998)
35807-85-3

>  <ALogP> (1,998)
3.088

>  <HBA_Count> (1,998)
2

>  <HBD_Count> (1,998)
3

>  <Num_RotatableBonds> (1,998)
8

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/05111810222D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    6.2318    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4360    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    9.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   10.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   11.4178    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
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  4  7  1  0  0  0  0
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 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
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 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 15 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 15  2  0  0  0  0
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 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
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M  END
>  <Mol_ID> (1,999)
1999

>  <Formula> (1,999)
C24H28N8O2

>  <MolWeight> (1,999)
460.53152

>  <Item Name> (1,999)
GDC-0032

>  <Catalog Number> (1,999)
S7103

>  <Synonyms> (1,999)
RG7604

>  <Target> (1,999)
PI3K

>  <Form> (1,999)
Free Base

>  <URL> (1,999)
http://www.selleckchem.com/products/gdc-0032.html

>  <CAS Number> (1,999)
1282512-48-4

>  <ALogP> (1,999)
2.47

>  <HBA_Count> (1,999)
6

>  <HBD_Count> (1,999)
1

>  <Num_RotatableBonds> (1,999)
5

$$$$
CPI-360.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,000)
2000

>  <Formula> (2,000)
C25H31N3O4

>  <MolWeight> (2,000)
437.53134

>  <Item Name> (2,000)
CPI-360

>  <Catalog Number> (2,000)
S7656

>  <Synonyms> (2,000)
N/A

>  <Target> (2,000)
Histone Methyltransferase

>  <Form> (2,000)
Free Base

>  <URL> (2,000)
http://www.selleckchem.com/products/cpi-360.html

>  <CAS Number> (2,000)
1802175-06-9

>  <ALogP> (2,000)
2.071

>  <HBA_Count> (2,000)
4

>  <HBD_Count> (2,000)
2

>  <Num_RotatableBonds> (2,000)
6

$$$$
ONO-4059.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,001)
2001

>  <Formula> (2,001)
C25H24N6O3

>  <MolWeight> (2,001)
456.49646

>  <Item Name> (2,001)
ONO-4059

>  <Catalog Number> (2,001)
S7877

>  <Synonyms> (2,001)
ONO-WG-307

>  <Target> (2,001)
BTK

>  <Form> (2,001)
Free Base

>  <URL> (2,001)
http://www.selleckchem.com/products/ono-4059.html

>  <CAS Number> (2,001)
1351635-67-0

>  <ALogP> (2,001)
3.38

>  <HBA_Count> (2,001)
5

>  <HBD_Count> (2,001)
1

>  <Num_RotatableBonds> (2,001)
5

$$$$
Isoxazole 9 (ISX-9).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,002)
2002

>  <Formula> (2,002)
C11H10N2O2S

>  <MolWeight> (2,002)
234.2743

>  <Item Name> (2,002)
Isoxazole 9 (ISX-9)

>  <Catalog Number> (2,002)
S7914

>  <Synonyms> (2,002)
N/A

>  <Target> (2,002)
Others

>  <Form> (2,002)
Free Base

>  <URL> (2,002)
http://www.selleckchem.com/products/isoxazole-9-isx-9.html

>  <CAS Number> (2,002)
832115-62-5

>  <ALogP> (2,002)
2.173

>  <HBA_Count> (2,002)
3

>  <HBD_Count> (2,002)
1

>  <Num_RotatableBonds> (2,002)
3

$$$$
Oleuropein.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,003)
2003

>  <Formula> (2,003)
C25H32O13

>  <MolWeight> (2,003)
540.51378

>  <Item Name> (2,003)
Oleuropein

>  <Catalog Number> (2,003)
S7867

>  <Synonyms> (2,003)
N/A

>  <Target> (2,003)
ROS

>  <Form> (2,003)
Free Base

>  <URL> (2,003)
http://www.selleckchem.com/products/oleuropein.html

>  <CAS Number> (2,003)
32619-42-4

>  <ALogP> (2,003)
0.166

>  <HBA_Count> (2,003)
7

>  <HBD_Count> (2,003)
6

>  <Num_RotatableBonds> (2,003)
11

$$$$
MMAE.cdx
csChFnd80/05111810222D

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  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
>  <Mol_ID> (2,004)
2004

>  <Formula> (2,004)
C39H67N5O7

>  <MolWeight> (2,004)
717.97858

>  <Item Name> (2,004)
Monomethyl auristatin E (MMAE)

>  <Catalog Number> (2,004)
S7721

>  <Synonyms> (2,004)
N/A

>  <Target> (2,004)
Microtubule Associated

>  <Form> (2,004)
Free Base

>  <URL> (2,004)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

>  <CAS Number> (2,004)
474645-27-7

>  <ALogP> (2,004)
3.46

>  <HBA_Count> (2,004)
6

>  <HBD_Count> (2,004)
4

>  <Num_RotatableBonds> (2,004)
20

$$$$
Dp44mT.cdx
csChFnd80/05111810222D

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  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
  7  8  2  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
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 17 18  1  0  0  0  0
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 16 20  2  0  0  0  0
M  CFW   7 B_NG_STER 1
M  END
>  <Mol_ID> (2,005)
2005

>  <Formula> (2,005)
C14H15N5S

>  <MolWeight> (2,005)
285.3674

>  <Item Name> (2,005)
Dp44mT

>  <Catalog Number> (2,005)
S7909

>  <Synonyms> (2,005)
N/A

>  <Target> (2,005)
Others

>  <Form> (2,005)
Free Base

>  <URL> (2,005)
http://www.selleckchem.com/products/dp44mt.html

>  <CAS Number> (2,005)
152095-12-0

>  <ALogP> (2,005)
2.968

>  <HBA_Count> (2,005)
3

>  <HBD_Count> (2,005)
1

>  <Num_RotatableBonds> (2,005)
5

$$$$
Vidofludimus .cdx
csChFnd80/05111810222D

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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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  4 18  1  0  0  0  0
  6 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,006)
2006

>  <Formula> (2,006)
C20H18FNO4

>  <MolWeight> (2,006)
355.3596232

>  <Item Name> (2,006)
Vidofludimus

>  <Catalog Number> (2,006)
S7262

>  <Synonyms> (2,006)
SC12267, 4SC-101

>  <Target> (2,006)
Dehydrogenase

>  <Form> (2,006)
Free Base

>  <URL> (2,006)
http://www.selleckchem.com/products/vidofludimus.html

>  <CAS Number> (2,006)
717824-30-1

>  <ALogP> (2,006)
3.878

>  <HBA_Count> (2,006)
3

>  <HBD_Count> (2,006)
1

>  <Num_RotatableBonds> (2,006)
5

$$$$
PF-03084014.cdx
csChFnd80/05111810222D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  6  1  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,007)
2007

>  <Formula> (2,007)
C27H41F2N5O

>  <MolWeight> (2,007)
489.6441464

>  <Item Name> (2,007)
PF-03084014 (PF-3084014)

>  <Catalog Number> (2,007)
S8018

>  <Synonyms> (2,007)
N/A

>  <Target> (2,007)
Gamma-secretase

>  <Form> (2,007)
Free Base

>  <URL> (2,007)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

>  <CAS Number> (2,007)
1290543-63-3

>  <ALogP> (2,007)
5.042

>  <HBA_Count> (2,007)
2

>  <HBD_Count> (2,007)
3

>  <Num_RotatableBonds> (2,007)
11

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,008)
2008

>  <Formula> (2,008)
C25H29N3O3

>  <MolWeight> (2,008)
419.51606

>  <Item Name> (2,008)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Catalog Number> (2,008)
S7912

>  <Synonyms> (2,008)
N/A

>  <Target> (2,008)
PD-1/PD-L1

>  <Form> (2,008)
Free Base

>  <URL> (2,008)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

>  <CAS Number> (2,008)
1675203-84-5

>  <ALogP> (2,008)
4.043

>  <HBA_Count> (2,008)
4

>  <HBD_Count> (2,008)
2

>  <Num_RotatableBonds> (2,008)
10

$$$$
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csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,009)
2009

>  <Formula> (2,009)
C24H16F3NO4

>  <MolWeight> (2,009)
439.3833496

>  <Item Name> (2,009)
Tiplaxtinin (PAI-039)

>  <Catalog Number> (2,009)
S7922

>  <Synonyms> (2,009)
N/A

>  <Target> (2,009)
Others

>  <Form> (2,009)
Free Base

>  <URL> (2,009)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

>  <CAS Number> (2,009)
393105-53-8

>  <ALogP> (2,009)
7.066

>  <HBA_Count> (2,009)
3

>  <HBD_Count> (2,009)
0

>  <Num_RotatableBonds> (2,009)
7

$$$$
GSK2801.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,010)
2010

>  <Formula> (2,010)
C20H21NO4S

>  <MolWeight> (2,010)
371.45004

>  <Item Name> (2,010)
GSK2801

>  <Catalog Number> (2,010)
S7231

>  <Synonyms> (2,010)
N/A

>  <Target> (2,010)
Epigenetic Reader Domain

>  <Form> (2,010)
Free Base

>  <URL> (2,010)
http://www.selleckchem.com/products/gsk2801.html

>  <CAS Number> (2,010)
1619994-68-1

>  <ALogP> (2,010)
3.594

>  <HBA_Count> (2,010)
4

>  <HBD_Count> (2,010)
0

>  <Num_RotatableBonds> (2,010)
6

$$$$
SBI-0206965.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,011)
2011

>  <Formula> (2,011)
C21H21BrN4O5

>  <MolWeight> (2,011)
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>  <Item Name> (2,011)
SBI-0206965

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>  <Synonyms> (2,011)
N/A

>  <Target> (2,011)
Autophagy

>  <Form> (2,011)
Free Base

>  <URL> (2,011)
http://www.selleckchem.com/products/sbi-0206965.html

>  <CAS Number> (2,011)
no

>  <ALogP> (2,011)
4.128

>  <HBA_Count> (2,011)
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>  <HBD_Count> (2,011)
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8

$$$$
MCB-613.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,012)
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N/A

>  <Target> (2,012)
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>  <Form> (2,012)
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>  <URL> (2,012)
http://www.selleckchem.com/products/mcb-613.html

>  <CAS Number> (2,012)
1162656-22-5

>  <ALogP> (2,012)
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$$$$
SB239063.cdx
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>  <Mol_ID> (2,013)
2013

>  <Formula> (2,013)
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SB239063

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S7741

>  <Synonyms> (2,013)
N/A

>  <Target> (2,013)
p38 MAPK

>  <Form> (2,013)
Free Base

>  <URL> (2,013)
http://www.selleckchem.com/products/sb239063.html

>  <CAS Number> (2,013)
193551-21-2

>  <ALogP> (2,013)
3.661

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4

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$$$$
AZD6738.cdx
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>  <Mol_ID> (2,014)
2014

>  <Formula> (2,014)
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>  <MolWeight> (2,014)
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>  <Item Name> (2,014)
AZD6738

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>  <Synonyms> (2,014)
N/A

>  <Target> (2,014)
ATM/ATR

>  <Form> (2,014)
Free Base

>  <URL> (2,014)
http://www.selleckchem.com/products/azd6738.html

>  <CAS Number> (2,014)
1352226-88-0

>  <ALogP> (2,014)
2.427

>  <HBA_Count> (2,014)
5

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1

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4

$$$$
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>  <Synonyms> (2,015)
N/A

>  <Target> (2,015)
Immunology & Inflammation related

>  <Form> (2,015)
Free Base

>  <URL> (2,015)
http://www.selleckchem.com/products/pf-04418948.html

>  <CAS Number> (2,015)
1078166-57-0

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M  CFW  15 BOND_GSTEREO 5
M  CFW  38 BOND_GSTEREO 4
M  END
>  <Mol_ID> (2,020)
2020

>  <Formula> (2,020)
C28H41ClN6O

>  <MolWeight> (2,020)
513.11774

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UNC-2025

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S7576

>  <Synonyms> (2,020)
N/A

>  <Target> (2,020)
TAM Receptor

>  <Form> (2,020)
hydrochloride salt

>  <URL> (2,020)
http://www.selleckchem.com/products/unc-2025.html

>  <CAS Number> (2,020)
1429881-91-3

>  <ALogP> (2,020)
4.96

>  <HBA_Count> (2,020)
2

>  <HBD_Count> (2,020)
2

>  <Num_RotatableBonds> (2,020)
8

$$$$
P7C3.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,021)
2021

>  <Formula> (2,021)
C21H18Br2N2O

>  <MolWeight> (2,021)
474.18842

>  <Item Name> (2,021)
P7C3

>  <Catalog Number> (2,021)
S7968

>  <Synonyms> (2,021)
N/A

>  <Target> (2,021)
NAMPT

>  <Form> (2,021)
Free Base

>  <URL> (2,021)
http://www.selleckchem.com/products/p7c3.html

>  <CAS Number> (2,021)
301353-96-8

>  <ALogP> (2,021)
5.972

>  <HBA_Count> (2,021)
0

>  <HBD_Count> (2,021)
2

>  <Num_RotatableBonds> (2,021)
5

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,022)
2022

>  <Formula> (2,022)
C32H34O10

>  <MolWeight> (2,022)
578.60636

>  <Item Name> (2,022)
gossypol-Acetic acid 

>  <Catalog Number> (2,022)
S2303

>  <Synonyms> (2,022)
Pogosin, AT101

>  <Target> (2,022)
Dehydrogenase

>  <Form> (2,022)
Acetate

>  <URL> (2,022)
http://www.selleckchem.com/products/Gossypol.html

>  <CAS Number> (2,022)
12542-36-8

>  <ALogP> (2,022)
6.388

>  <HBA_Count> (2,022)
3

>  <HBD_Count> (2,022)
6

>  <Num_RotatableBonds> (2,022)
5

$$$$
S1096-JNJ26481585.cdx
csChFnd80/05111810222D

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NMS-E628

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Trk receptor

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>  <URL> (2,043)
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csChFnd80/05111810222D

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csChFnd80/05111810222D

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Raf

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ABC294640.cdx
csChFnd80/05111810222D

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6-Thio-dG

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>  <Target> (2,051)
DNA/RNA Synthesis

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Free Base

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789-61-7

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$$$$
FIIN-2.cdx
csChFnd80/05111810222D

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>  <Item Name> (2,052)
FIIN-2

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S7714

>  <Synonyms> (2,052)
N/A

>  <Target> (2,052)
FGFR

>  <Form> (2,052)
Free Base

>  <URL> (2,052)
http://www.selleckchem.com/products/fiin-2.html

>  <CAS Number> (2,052)
1633044-56-0

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2

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10

$$$$
Coelenterazine.cdx
csChFnd80/05111810222D

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>  <Item Name> (2,053)
Coelenterazine

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>  <URL> (2,053)
http://www.selleckchem.com/products/coelenterazine.html

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$$$$
Vorapaxar (SCH 530348).cdx
csChFnd80/05111810222D

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Vorapaxar (SCH 530348)

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S8067

>  <Synonyms> (2,054)
SCH 530348, MK-5348

>  <Target> (2,054)
Protease-activated Receptor

>  <Form> (2,054)
Free Base

>  <URL> (2,054)
http://www.selleckchem.com/products/vorapaxar.html

>  <CAS Number> (2,054)
618385-01-6

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$$$$
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csChFnd80/05111810222D

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2055

>  <Formula> (2,055)
C16H18ClNO2

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291.77262

>  <Item Name> (2,055)
SKF38393 HCl

>  <Catalog Number> (2,055)
S7993

>  <Synonyms> (2,055)
N/A

>  <Target> (2,055)
Dopamine Receptor

>  <Form> (2,055)
Hydrochloride

>  <URL> (2,055)
http://www.selleckchem.com/products/skf38393-hcl.html

>  <CAS Number> (2,055)
62717-42-4

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1

$$$$
ORY-1001.cdx
csChFnd80/05111810222D

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>  <Formula> (2,056)
C15H24Cl2N2

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>  <Item Name> (2,056)
ORY-1001 (RG-6016) 2HCl

>  <Catalog Number> (2,056)
S7795

>  <Synonyms> (2,056)
N/A

>  <Target> (2,056)
Histone Demethylase

>  <Form> (2,056)
Dihydrochloride

>  <URL> (2,056)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

>  <CAS Number> (2,056)
1431326-61-2

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$$$$
TH-302.cdx
csChFnd80/05111810222D

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2057

>  <Formula> (2,057)
C9H16Br2N5O4P

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449.036201

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TH-302
TH-302

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S2757

>  <Synonyms> (2,057)
N/A

>  <Target> (2,057)
Others

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free base

>  <URL> (2,057)
http://selleckchem.com/products/th-302.html

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918633-87-1

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0.537

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2

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$$$$
CHIR-99021.cdx
csChFnd80/05111810222D

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2058

>  <Formula> (2,058)
C22H18Cl2N8

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>  <Item Name> (2,058)
CHIR-99021

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CT99021

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GSK-3

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free base

>  <URL> (2,058)
http://selleckchem.com/products/CHIR-99021.html

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252917-06-9

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$$$$
Ticlopidine hydrochloride.cdx
csChFnd80/05111810222D

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 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (2,059)
2059

>  <Formula> (2,059)
C14H15Cl2NS

>  <MolWeight> (2,059)
300.2466

>  <Item Name> (2,059)
Ticlopidine hydrochloride

>  <Catalog Number> (2,059)
S1984

>  <Synonyms> (2,059)
N/A

>  <Target> (2,059)
P2 Receptor

>  <Form> (2,059)
Hydrochloride

>  <URL> (2,059)
http://www.selleckchem.com/products/ticlopidine-hydrochloride.html

>  <CAS Number> (2,059)
53885-35-1

>  <ALogP> (2,059)
4.275

>  <HBA_Count> (2,059)
0

>  <HBD_Count> (2,059)
0

>  <Num_RotatableBonds> (2,059)
2

$$$$
Disodium Cromoglycate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,060)
2060

>  <Formula> (2,060)
C23H14Na2O11

>  <MolWeight> (2,060)
512.3302

>  <Item Name> (2,060)
Disodium Cromoglycate

>  <Catalog Number> (2,060)
S1911

>  <Synonyms> (2,060)
Gynazole

>  <Target> (2,060)
Calcium Channel

>  <Form> (2,060)
Disodium Salt

>  <URL> (2,060)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

>  <CAS Number> (2,060)
15826-37-6

>  <ALogP> (2,060)
-1.178

>  <HBA_Count> (2,060)
6

>  <HBD_Count> (2,060)
1

>  <Num_RotatableBonds> (2,060)
8

$$$$
Tranexamic acid.cdx
csChFnd80/05111810222D

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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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  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,061)
2061

>  <Formula> (2,061)
C8H15NO2

>  <MolWeight> (2,061)
157.2102

>  <Item Name> (2,061)
Tranexamic acid (Transamin)

>  <Catalog Number> (2,061)
S1875

>  <Synonyms> (2,061)
Cyklokapron

>  <Form> (2,061)
Free Base

>  <URL> (2,061)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

>  <CAS Number> (2,061)
1197-18-8

>  <ALogP> (2,061)
-1.753

>  <HBA_Count> (2,061)
1

>  <HBD_Count> (2,061)
1

>  <Num_RotatableBonds> (2,061)
2

$$$$
Flubendazole.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,062)
2062

>  <Formula> (2,062)
C16H12FN3O3

>  <MolWeight> (2,062)
313.2831832

>  <Item Name> (2,062)
Flubendazole (Flutelmium)

>  <Catalog Number> (2,062)
S1837

>  <Synonyms> (2,062)
N/A

>  <Target> (2,062)
Others

>  <Form> (2,062)
Free Base

>  <URL> (2,062)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

>  <CAS Number> (2,062)
31430-15-6

>  <ALogP> (2,062)
3.26

>  <HBA_Count> (2,062)
4

>  <HBD_Count> (2,062)
2

>  <Num_RotatableBonds> (2,062)
4

$$$$
NADIDE.cdx
csChFnd80/05111810222D

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 11  7  1  6  0  0  0
M  END
>  <Mol_ID> (2,063)
2063

>  <Formula> (2,063)
C21H27N7O14P2

>  <MolWeight> (2,063)
663.425102

>  <Item Name> (2,063)
NAD+

>  <Catalog Number> (2,063)
S2518

>  <Synonyms> (2,063)
N/A

>  <Target> (2,063)
Others

>  <Form> (2,063)
Free Base

>  <URL> (2,063)
http://www.selleckchem.com/products/nad.html

>  <CAS Number> (2,063)
53-84-9

>  <ALogP> (2,063)
-4.524

>  <HBA_Count> (2,063)
9

>  <HBD_Count> (2,063)
6

>  <Num_RotatableBonds> (2,063)
11

$$$$
Streptomycin sulfate.cdx
csChFnd80/05111810222D

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Streptomycin sulfate

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>  <URL> (2,064)
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3810-74-0

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$$$$
Clindamycin phosphate.cdx
csChFnd80/05111810222D

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Clindamycin phosphate

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http://www.selleckchem.com/products/clindamycin-phosphate.html

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24729-96-2

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$$$$
untitled.cdx
csChFnd80/05111810222D

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Deforolimus (MK-8669) 

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AP23573, MK-8669

>  <Target> (2,066)
mTOR

>  <Form> (2,066)
Free Base

>  <URL> (2,066)
http://www.selleckchem.com/products/Deforolimus.html

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572924-54-0

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Etidronate.cdx
csChFnd80/05111810222D

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Etidronate (Didronel)

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S1857

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N/A

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phosphatase

>  <Form> (2,067)
Free Base

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2809-21-4

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2

$$$$
OMNISCAN (gadodiamide).cdx
csChFnd80/05111810222D

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2068

>  <Formula> (2,068)
C16H28GdN5O9

>  <MolWeight> (2,068)
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>  <Item Name> (2,068)
Gadodiamide Hydrate

>  <Catalog Number> (2,068)
S1751

>  <Synonyms> (2,068)
Omniscan

>  <Target> (2,068)
Others

>  <Form> (2,068)
Hydrate

>  <URL> (2,068)
http://www.selleckchem.com/products/Gadodiamide(Omniscan).html

>  <CAS Number> (2,068)
122795-43-1

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$$$$
Anacetrapib.cdx
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 23 36  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,072)
2072

>  <Formula> (2,072)
C28H62Cl8N8

>  <MolWeight> (2,072)
794.46948

>  <Item Name> (2,072)
Plerixafor 8HCl (DB06809)

>  <Catalog Number> (2,072)
S3013

>  <Synonyms> (2,072)
AMD3100

>  <Target> (2,072)
CXCR

>  <Form> (2,072)
Octahydrochloride 

>  <URL> (2,072)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

>  <CAS Number> (2,072)
155148-31-5

>  <ALogP> (2,072)
2.536

>  <HBA_Count> (2,072)
0

>  <HBD_Count> (2,072)
6

>  <Num_RotatableBonds> (2,072)
4

$$$$
Leucovorin Calcium.cdx
csChFnd80/05111810222D

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    6.0791    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0184    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (2,073)
2073

>  <Formula> (2,073)
C20H31CaN7O12

>  <MolWeight> (2,073)
601.57784

>  <Item Name> (2,073)
Leucovorin Calcium Pentahydrate

>  <Catalog Number> (2,073)
S1236

>  <Synonyms> (2,073)
Calcium, Calcium Folinatc, Citrovorum Factor

>  <Target> (2,073)
Others

>  <Form> (2,073)
Calcium salt & 5hydrate

>  <URL> (2,073)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

>  <CAS Number> (2,073)
6035-45-6

>  <ALogP> (2,073)
-5.597

>  <HBA_Count> (2,073)
4

>  <HBD_Count> (2,073)
5

>  <Num_RotatableBonds> (2,073)
9

$$$$
Ibandronate sodium.cdx
csChFnd80/05111810222D

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    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5043    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,074)
2074

>  <Formula> (2,074)
C9H25NNaO8P2

>  <MolWeight> (2,074)
360.233992

>  <Item Name> (2,074)
Ibandronate sodium

>  <Catalog Number> (2,074)
S3148

>  <Synonyms> (2,074)
N/A

>  <Target> (2,074)
Others

>  <Form> (2,074)
Sodium

>  <URL> (2,074)
http://www.selleckchem.com/products/ibandronate-sodium.html

>  <CAS Number> (2,074)
138926-19-9

>  <ALogP> (2,074)
0.477

>  <HBA_Count> (2,074)
0

>  <HBD_Count> (2,074)
0

>  <Num_RotatableBonds> (2,074)
9

$$$$
L-Arginine hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,075)
2075

>  <Formula> (2,075)
C6H15ClN4O2

>  <MolWeight> (2,075)
210.6619

>  <Item Name> (2,075)
L-Arginine HCl

>  <Catalog Number> (2,075)
S3174

>  <Synonyms> (2,075)
N/A

>  <Target> (2,075)
NOS

>  <Form> (2,075)
HCl

>  <URL> (2,075)
http://www.selleckchem.com/products/l-Arginine-hydrochloride.html

>  <CAS Number> (2,075)
1119-34-2

>  <ALogP> (2,075)
-3.449

>  <HBA_Count> (2,075)
1

>  <HBD_Count> (2,075)
3

>  <Num_RotatableBonds> (2,075)
6

$$$$
Thiamine hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,076)
2076

>  <Formula> (2,076)
C12H18Cl2N4OS

>  <MolWeight> (2,076)
337.26852

>  <Item Name> (2,076)
Thiamine HCl (Vitamin B1)

>  <Catalog Number> (2,076)
S3211

>  <Synonyms> (2,076)
N/A

>  <Target> (2,076)
Vitamin

>  <Form> (2,076)
Hydrochloride

>  <URL> (2,076)
http://www.selleckchem.com/products/thiamine-hcl-vitamin-b1.html

>  <CAS Number> (2,076)
67-03-8

>  <ALogP> (2,076)
-1.244

>  <HBA_Count> (2,076)
2

>  <HBD_Count> (2,076)
2

>  <Num_RotatableBonds> (2,076)
4

$$$$
Tideglusib.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,077)
2077

>  <Formula> (2,077)
C19H14N2O2S

>  <MolWeight> (2,077)
334.39166

>  <Item Name> (2,077)
Tideglusib

>  <Catalog Number> (2,077)
S2823

>  <Synonyms> (2,077)
N/A

>  <Target> (2,077)
GSK-3

>  <Form> (2,077)
Free Base

>  <URL> (2,077)
http://www.selleckchem.com/products/tideglusib.html

>  <CAS Number> (2,077)
865854-05-3

>  <ALogP> (2,077)
4.63

>  <HBA_Count> (2,077)
2

>  <HBD_Count> (2,077)
0

>  <Num_RotatableBonds> (2,077)
3

$$$$
Sitaxentan sodium.cdx
csChFnd80/05111810222D

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  9 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,078)
2078

>  <Formula> (2,078)
C18H14ClN2NaO6S2

>  <MolWeight> (2,078)
476.88633

>  <Item Name> (2,078)
Sitaxentan sodium (TBC-11251)

>  <Catalog Number> (2,078)
S3034

>  <Synonyms> (2,078)
N/A

>  <Target> (2,078)
ETA Receptor

>  <Form> (2,078)
Sodium salt

>  <URL> (2,078)
http://www.selleckchem.com/products/sitaxentan-sodium-tbc-11251.html

>  <CAS Number> (2,078)
210421-74-2

>  <ALogP> (2,078)
3.593

>  <HBA_Count> (2,078)
7

>  <HBD_Count> (2,078)
0

>  <Num_RotatableBonds> (2,078)
6

$$$$
SAR131675.cdx
csChFnd80/05111810222D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2773    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,079)
2079

>  <Formula> (2,079)
C18H22N4O4

>  <MolWeight> (2,079)
358.39168

>  <Item Name> (2,079)
SAR131675

>  <Catalog Number> (2,079)
S2842

>  <Synonyms> (2,079)
N/A

>  <Target> (2,079)
VEGFR

>  <Form> (2,079)
Free Base

>  <URL> (2,079)
http://www.selleckchem.com/products/sar131675.html

>  <CAS Number> (2,079)
N/A

>  <ALogP> (2,079)
0.769

>  <HBA_Count> (2,079)
4

>  <HBD_Count> (2,079)
2

>  <Num_RotatableBonds> (2,079)
6

$$$$
Palonosetron HCl.cdx
csChFnd80/05111810222D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,080)
2080

>  <Formula> (2,080)
C19H25ClN2O

>  <MolWeight> (2,080)
332.8676

>  <Item Name> (2,080)
Palonosetron HCl

>  <Catalog Number> (2,080)
S3050

>  <Synonyms> (2,080)
N/A

>  <Target> (2,080)
5-HT Receptor

>  <Form> (2,080)
HCL

>  <URL> (2,080)
http://www.selleckchem.com/products/palonosetron-hcl.html

>  <CAS Number> (2,080)
135729-62-3

>  <ALogP> (2,080)
3.127

>  <HBA_Count> (2,080)
1

>  <HBD_Count> (2,080)
0

>  <Num_RotatableBonds> (2,080)
1

$$$$
(R)-baclofen.cdx
csChFnd80/05111810222D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,081)
2081

>  <Formula> (2,081)
C10H12ClNO2

>  <MolWeight> (2,081)
213.66078

>  <Item Name> (2,081)
(R)-baclofen

>  <Catalog Number> (2,081)
S3072

>  <Synonyms> (2,081)
N/A

>  <Target> (2,081)
GABA Receptor

>  <Form> (2,081)
Free Base

>  <URL> (2,081)
http://www.selleckchem.com/products/r-baclofen.html

>  <CAS Number> (2,081)
69308-37-8

>  <ALogP> (2,081)
-1.06

>  <HBA_Count> (2,081)
1

>  <HBD_Count> (2,081)
1

>  <Num_RotatableBonds> (2,081)
4

$$$$
untitled.cdx
csChFnd80/05111810222D

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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  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
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,082)
2082

>  <Formula> (2,082)
C21H46NO4P

>  <MolWeight> (2,082)
407.568001

>  <Item Name> (2,082)
Miltefosine (Hexadecylphosphocholine)

>  <Catalog Number> (2,082)
S3056

>  <Synonyms> (2,082)
N/A

>  <Target> (2,082)
Akt

>  <Form> (2,082)
Free Base

>  <URL> (2,082)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

>  <CAS Number> (2,082)
58066-85-6

>  <ALogP> (2,082)
3.722

>  <HBA_Count> (2,082)
2

>  <HBD_Count> (2,082)
0

>  <Num_RotatableBonds> (2,082)
20

$$$$
Schisandrin B.cdx
csChFnd80/05111810222D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,083)
2083

>  <Formula> (2,083)
C23H28O6

>  <MolWeight> (2,083)
400.46482

>  <Item Name> (2,083)
Schisandrin B

>  <Catalog Number> (2,083)
S3600

>  <Synonyms> (2,083)
N/A

>  <Target> (2,083)
Others

>  <Form> (2,083)
Free Base

>  <URL> (2,083)
http://www.selleckchem.com/products/schisandrin-b.html

>  <CAS Number> (2,083)
61281-37-6

>  <ALogP> (2,083)
5.067

>  <HBA_Count> (2,083)
6

>  <HBD_Count> (2,083)
0

>  <Num_RotatableBonds> (2,083)
4

$$$$
L-NAME HCl.cdx
csChFnd80/05111810222D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,084)
2084

>  <Formula> (2,084)
C7H16ClN5O4

>  <MolWeight> (2,084)
269.68604

>  <Item Name> (2,084)
L-NAME HCl

>  <Catalog Number> (2,084)
S2877

>  <Synonyms> (2,084)
N/A

>  <Target> (2,084)
NOS

>  <Form> (2,084)
Hydrochloride

>  <URL> (2,084)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (2,084)
51298-62-5

>  <ALogP> (2,084)
1.463

>  <HBA_Count> (2,084)
2

>  <HBD_Count> (2,084)
3

>  <Num_RotatableBonds> (2,084)
9

$$$$
Hygromycin B.cdx
csChFnd80/05111810222D

 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
    4.8413    9.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.0929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6180    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    3.0122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7973    2.2933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0206    2.9741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0426    4.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3451    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    3.6402    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3451    4.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    3.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7754    0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    5.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    1.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    2.4221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9856    3.6402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8758    4.8583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1733    6.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    6.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3808    3.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9709    1.2125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3660    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2709    0.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    5.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5758    1.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 14 21  1  1  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
 17 24  1  6  0  0  0
 16 25  1  6  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 19  1  0  0  0  0
 30 31  1  6  0  0  0
 29 32  1  1  0  0  0
 28 33  1  1  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  6  0  0  0
  4 38  1  1  0  0  0
 27 39  1  6  0  0  0
  7 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,085)
2085

>  <Formula> (2,085)
C20H37N3O13

>  <MolWeight> (2,085)
527.52008

>  <Item Name> (2,085)
Hygromycin B

>  <Catalog Number> (2,085)
S2908

>  <Synonyms> (2,085)
N/A

>  <Target> (2,085)
Antifection

>  <Form> (2,085)
Free Base

>  <URL> (2,085)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (2,085)
31282-04-9

>  <ALogP> (2,085)
-5.97

>  <HBA_Count> (2,085)
5

>  <HBD_Count> (2,085)
11

>  <Num_RotatableBonds> (2,085)
6

$$$$
G-418 sulphate.cdx
csChFnd80/05111810222D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6885    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7949    9.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   10.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3044    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3833    7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    8.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3097   10.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   12.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    9.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8223    8.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1735    7.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    7.3705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2141    9.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348    8.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1480   10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    6.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5135    6.6632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1933    8.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1025    6.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2015    4.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9402    6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    5.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5219    9.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    7.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4047    9.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3997    4.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,086)
2086

>  <Formula> (2,086)
C20H44N4O18S2

>  <MolWeight> (2,086)
692.70936

>  <Item Name> (2,086)
Geneticin (G418 Sulfate)

>  <Catalog Number> (2,086)
S3028

>  <Synonyms> (2,086)
N/A

>  <Target> (2,086)
Antifection

>  <Form> (2,086)
Disulfate

>  <URL> (2,086)
http://www.selleckchem.com/products/geneticin-g418-sulfate.html

>  <CAS Number> (2,086)
108321-42-2

>  <ALogP> (2,086)
-6.833

>  <HBA_Count> (2,086)
4

>  <HBD_Count> (2,086)
9

>  <Num_RotatableBonds> (2,086)
6

$$$$
Prazosin hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,087)
2087

>  <Formula> (2,087)
C19H22ClN5O4

>  <MolWeight> (2,087)
419.86208

>  <Item Name> (2,087)
Prazosin HCl

>  <Catalog Number> (2,087)
S1424

>  <Synonyms> (2,087)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (2,087)
Others

>  <Form> (2,087)
Hydrochloride

>  <URL> (2,087)
http://www.selleckchem.com/products/Prazosin-hydrochloride.html

>  <CAS Number> (2,087)
19237-84-4

>  <ALogP> (2,087)
2.489

>  <HBA_Count> (2,087)
6

>  <HBD_Count> (2,087)
1

>  <Num_RotatableBonds> (2,087)
4

$$$$
Calcifediol.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,088)
2088

>  <Formula> (2,088)
C27H44O2

>  <MolWeight> (2,088)
400.63706

>  <Item Name> (2,088)
Calcifediol

>  <Catalog Number> (2,088)
S1469

>  <Synonyms> (2,088)
Calcidiol, Didrogyl, Hidroferol

>  <Target> (2,088)
Vitamin

>  <Form> (2,088)
Free Base

>  <URL> (2,088)
http://www.selleckchem.com/products/Calcifediol.html

>  <CAS Number> (2,088)
19356-17-3

>  <ALogP> (2,088)
6.404

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0

>  <HBD_Count> (2,088)
1

>  <Num_RotatableBonds> (2,088)
6

$$$$
DEPEN (penicillamine).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,089)
2089

>  <Formula> (2,089)
C5H11NO2S

>  <MolWeight> (2,089)
149.21134

>  <Item Name> (2,089)
Penicillamine (Cuprimine)

>  <Catalog Number> (2,089)
S1853

>  <Synonyms> (2,089)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (2,089)
Others

>  <Form> (2,089)
Free Base

>  <URL> (2,089)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

>  <CAS Number> (2,089)
52-67-5

>  <ALogP> (2,089)
-2.496

>  <HBA_Count> (2,089)
1

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1

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2

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,090)
2090

>  <Formula> (2,090)
C21H31N3O5

>  <MolWeight> (2,090)
405.48794

>  <Item Name> (2,090)
Lisinopril (Zestril)

>  <Catalog Number> (2,090)
S2076

>  <Synonyms> (2,090)
Prinivil

>  <Target> (2,090)
RAAS

>  <Form> (2,090)
Free Base

>  <URL> (2,090)
http://www.selleckchem.com/products/lisinopril-zestril.html

>  <CAS Number> (2,090)
83915-83-7

>  <ALogP> (2,090)
-3.673

>  <HBA_Count> (2,090)
3

>  <HBD_Count> (2,090)
2

>  <Num_RotatableBonds> (2,090)
12

$$$$
Fosinopril sodium.cdx
csChFnd80/05111810222D

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    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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 40 35  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,091)
2091

>  <Formula> (2,091)
C30H45NNaO7P

>  <MolWeight> (2,091)
585.644331

>  <Item Name> (2,091)
Fosinopril sodium (Monopril)

>  <Catalog Number> (2,091)
S2095

>  <Synonyms> (2,091)
N/A

>  <Target> (2,091)
RAAS

>  <Form> (2,091)
Sodium Salt 

>  <URL> (2,091)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (2,091)
88889-14-9

>  <ALogP> (2,091)
4.129

>  <HBA_Count> (2,091)
5

>  <HBD_Count> (2,091)
0

>  <Num_RotatableBonds> (2,091)
15

$$$$
Tobramycin.cdx
csChFnd80/05111810222D

 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
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    8.4828    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13  8  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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  3 26  1  6  0  0  0
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M  END
>  <Mol_ID> (2,092)
2092

>  <Formula> (2,092)
C18H37N5O9

>  <MolWeight> (2,092)
467.51448

>  <Item Name> (2,092)
Tobramycin

>  <Catalog Number> (2,092)
S2514

>  <Synonyms> (2,092)
N/A

>  <Target> (2,092)
Antifection

>  <Form> (2,092)
Free Base

>  <URL> (2,092)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (2,092)
32986-56-4

>  <ALogP> (2,092)
-6.86

>  <HBA_Count> (2,092)
4

>  <HBD_Count> (2,092)
10

>  <Num_RotatableBonds> (2,092)
6

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/05111810222D

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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   14.5163   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2997    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Gemcitabine HCl (Gemzar)

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S1149

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Gemzar

>  <Target> (2,097)
DNA/RNA Synthesis

>  <Form> (2,097)
Hydrochloride

>  <URL> (2,097)
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122111-03-9

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$$$$
Carboplatin.cdx
csChFnd80/05111810222D

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Carboplatin

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Paraplatin

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DNA/RNA Synthesis

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Free Base

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$$$$
S1037.cdx
csChFnd80/05111810222D

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Perifosine (KRX-0401)

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NSC639966

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Akt

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Free Base

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157716-52-4

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$$$$
D-glutamine.cdx
csChFnd80/05111810222D

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GluR

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5959-95-5

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$$$$
Danofloxacin mesylate.cdx
csChFnd80/05111810222D

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2101

>  <Formula> (2,101)
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Danofloxacin Mesylate

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>  <Synonyms> (2,101)
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>  <Target> (2,101)
Antifection

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>  <URL> (2,101)
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119478-55-6

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$$$$
Pamidronate Disodium.cdx
csChFnd80/05111810222D

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279.033122

>  <Item Name> (2,102)
Pamidronate Disodium

>  <Catalog Number> (2,102)
S1311

>  <Synonyms> (2,102)
Aredia

>  <Target> (2,102)
Others

>  <Form> (2,102)
Disodium salt

>  <URL> (2,102)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

>  <CAS Number> (2,102)
57248-88-1

>  <ALogP> (2,102)
-5.016

>  <HBA_Count> (2,102)
0

>  <HBD_Count> (2,102)
1

>  <Num_RotatableBonds> (2,102)
4

$$$$
Gabapentin hcl.cdx
csChFnd80/05111810222D

 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
    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
    3.7772    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.1395    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080    2.4150    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
  8 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,103)
2103

>  <Formula> (2,103)
C9H18ClNO2

>  <MolWeight> (2,103)
207.69772

>  <Item Name> (2,103)
Gabapentin Hydrochloride

>  <Catalog Number> (2,103)
S1338

>  <Synonyms> (2,103)
Gabarone, Neurontin

>  <Target> (2,103)
GABA Receptor

>  <Form> (2,103)
Hydrochloride

>  <URL> (2,103)
http://www.selleckchem.com/products/Gabapentin.html

>  <CAS Number> (2,103)
60142-95-2

>  <ALogP> (2,103)
-1.104

>  <HBA_Count> (2,103)
1

>  <HBD_Count> (2,103)
1

>  <Num_RotatableBonds> (2,103)
3

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/05111810222D

 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
    3.4927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    4.4562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7085    5.8486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4295    6.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    3.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    4.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9874    6.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3946    6.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    1.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5450    1.3779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7634    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6984    2.2839    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  1  0  0  0
  6 17  1  0  0  0  0
  7 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,104)
2104

>  <Formula> (2,104)
C17H22BrNO3

>  <MolWeight> (2,104)
368.26548

>  <Item Name> (2,104)
Galanthamine hydrobromide

>  <Catalog Number> (2,104)
S1339

>  <Synonyms> (2,104)
Reminyl

>  <Target> (2,104)
AChR
mAChRs

>  <Form> (2,104)
Hydrobromide

>  <URL> (2,104)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (2,104)
1953-04-4

>  <ALogP> (2,104)
1.933

>  <HBA_Count> (2,104)
2

>  <HBD_Count> (2,104)
1

>  <Num_RotatableBonds> (2,104)
1

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/05111810222D

 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
    1.7146    7.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    7.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8625    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8325    2.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0025    3.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7025    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569    2.2390    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4030    1.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7031    3.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3486    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6945    3.5913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    4.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1030    0.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 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
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,105)
2105

>  <Formula> (2,105)
C18H25ClN4O

>  <MolWeight> (2,105)
348.8703

>  <Item Name> (2,105)
Granisetron HCl

>  <Catalog Number> (2,105)
S1345

>  <Synonyms> (2,105)
Kytril

>  <Target> (2,105)
5-HT Receptor

>  <Form> (2,105)
Hydrochloride

>  <URL> (2,105)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

>  <CAS Number> (2,105)
107007-99-8

>  <ALogP> (2,105)
2.783

>  <HBA_Count> (2,105)
2

>  <HBD_Count> (2,105)
1

>  <Num_RotatableBonds> (2,105)
2

$$$$
Dorzolamide HCL.cdx
csChFnd80/05111810222D

 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
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    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
  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  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,106)
2106

>  <Formula> (2,106)
C10H17ClN2O4S3

>  <MolWeight> (2,106)
360.90098

>  <Item Name> (2,106)
Dorzolamide HCL

>  <Catalog Number> (2,106)
S1375

>  <Synonyms> (2,106)
Trusopt, Cosopt

>  <Target> (2,106)
Carbonic Anhydrase

>  <Form> (2,106)
Hydrochloride

>  <URL> (2,106)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (2,106)
130693-82-2

>  <ALogP> (2,106)
0.527

>  <HBA_Count> (2,106)
4

>  <HBD_Count> (2,106)
2

>  <Num_RotatableBonds> (2,106)
3

$$$$
Mizoribine.cdx
csChFnd80/05111810222D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.1414    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7891    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9077    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2147    1.8493    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2256    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847    1.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5779    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3404    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4594    6.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    5.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7337    5.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670    6.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4935    3.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  3  7  1  1  0  0  0
  7  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  6  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,107)
2107

>  <Formula> (2,107)
C9H13N3O6

>  <MolWeight> (2,107)
259.21602

>  <Item Name> (2,107)
Mizoribine (Bredinin)

>  <Catalog Number> (2,107)
S1384

>  <Synonyms> (2,107)
HE 69

>  <Target> (2,107)
DNA/RNA Synthesis

>  <Form> (2,107)
Free Base

>  <URL> (2,107)
http://www.selleckchem.com/products/Mizoribine.html

>  <CAS Number> (2,107)
50924-49-7

>  <ALogP> (2,107)
-2.409

>  <HBA_Count> (2,107)
3

>  <HBD_Count> (2,107)
5

>  <Num_RotatableBonds> (2,107)
3

$$$$
Varenicline tartrate.cdx
csChFnd80/05111810222D

 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
    4.3846    1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9829    2.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    2.8430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6875    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    2.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,108)
2108

>  <Formula> (2,108)
C17H19N3O6

>  <MolWeight> (2,108)
361.34926

>  <Item Name> (2,108)
Varenicline tartrate

>  <Catalog Number> (2,108)
S1440

>  <Synonyms> (2,108)
Chantix, Champix

>  <Target> (2,108)
AChR

>  <Form> (2,108)
Tartrate

>  <URL> (2,108)
http://www.selleckchem.com/products/Varenicline-tartrate.html

>  <CAS Number> (2,108)
375815-87-5

>  <ALogP> (2,108)
-3.33

>  <HBA_Count> (2,108)
4

>  <HBD_Count> (2,108)
3

>  <Num_RotatableBonds> (2,108)
3

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (2,109)
2109

>  <Formula> (2,109)
C23H43N3O5

>  <MolWeight> (2,109)
441.60462

>  <Item Name> (2,109)
Perindopril Erbumine (Aceon)

>  <Catalog Number> (2,109)
S1506

>  <Synonyms> (2,109)
Perindopril, Coversyl

>  <Target> (2,109)
RAAS

>  <Form> (2,109)
t-Butylamine

>  <URL> (2,109)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

>  <CAS Number> (2,109)
107133-36-8

>  <ALogP> (2,109)
0.016

>  <HBA_Count> (2,109)
4

>  <HBD_Count> (2,109)
2

>  <Num_RotatableBonds> (2,109)
9

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (2,110)
2110

>  <Formula> (2,110)
C19H32N2O4

>  <MolWeight> (2,110)
352.46838

>  <Item Name> (2,110)
Ibuprofen Lysine (NeoProfen)

>  <Catalog Number> (2,110)
S1518

>  <Synonyms> (2,110)
NeoProfen

>  <Target> (2,110)
COX

>  <Form> (2,110)
Lysine

>  <URL> (2,110)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

>  <CAS Number> (2,110)
57469-77-9

>  <ALogP> (2,110)
-2.112

>  <HBA_Count> (2,110)
2

>  <HBD_Count> (2,110)
2

>  <Num_RotatableBonds> (2,110)
9

$$$$
P529.cdx
csChFnd80/05111810222D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,111)
2111

>  <Formula> (2,111)
C24H22O6

>  <MolWeight> (2,111)
406.42788

>  <Item Name> (2,111)
Palomid 529

>  <Catalog Number> (2,111)
S2238

>  <Synonyms> (2,111)
P529

>  <Target> (2,111)
mTOR

>  <Form> (2,111)
Free Base

>  <URL> (2,111)
http://www.selleckchem.com/products/Palomid-529-P529.html

>  <CAS Number> (2,111)
914913-88-5

>  <ALogP> (2,111)
4.257

>  <HBA_Count> (2,111)
5

>  <HBD_Count> (2,111)
1

>  <Num_RotatableBonds> (2,111)
6

$$$$

csChFnd80/05111810222D

 47 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,112)
2112

>  <Formula> (2,112)
C28H38N12O6S

>  <MolWeight> (2,112)
670.74312

>  <Item Name> (2,112)
Abacavir sulfate

>  <Catalog Number> (2,112)
S3165

>  <Synonyms> (2,112)
N/A

>  <Target> (2,112)
Reverse Transcriptase

>  <Form> (2,112)
Sulfate

>  <URL> (2,112)
http://www.selleckchem.com/products/abacavir-sulfate.html

>  <CAS Number> (2,112)
188062-50-2

>  <ALogP> (2,112)
0.932

>  <HBA_Count> (2,112)
6

>  <HBD_Count> (2,112)
6

>  <Num_RotatableBonds> (2,112)
8

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,113)
2113

>  <Formula> (2,113)
C19H20N3NaO6S

>  <MolWeight> (2,113)
441.43337

>  <Item Name> (2,113)
Oxacillin sodium monohydrate

>  <Catalog Number> (2,113)
S2563

>  <Synonyms> (2,113)
N/A

>  <Target> (2,113)
Antifection

>  <Form> (2,113)
Sodium Salt & hydrate

>  <URL> (2,113)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

>  <CAS Number> (2,113)
7240-38-2

>  <ALogP> (2,113)
-0.046

>  <HBA_Count> (2,113)
4

>  <HBD_Count> (2,113)
1

>  <Num_RotatableBonds> (2,113)
4

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/05111810222D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,114)
2114

>  <Formula> (2,114)
C9H13N3O5

>  <MolWeight> (2,114)
243.21662

>  <Item Name> (2,114)
Cytarabine

>  <Catalog Number> (2,114)
S1648

>  <Synonyms> (2,114)
N/A

>  <Target> (2,114)
Others

>  <Form> (2,114)
Free Base

>  <URL> (2,114)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

>  <CAS Number> (2,114)
147-94-4

>  <ALogP> (2,114)
-2.396

>  <HBA_Count> (2,114)
3

>  <HBD_Count> (2,114)
4

>  <Num_RotatableBonds> (2,114)
2

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/05111810222D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,115)
2115

>  <Formula> (2,115)
C11H13ClN2S

>  <MolWeight> (2,115)
240.75232

>  <Item Name> (2,115)
(-)-Tetramisole

>  <Catalog Number> (2,115)
S1939

>  <Synonyms> (2,115)
Ergamisol

>  <Target> (2,115)
Immunology & Inflammation related

>  <Form> (2,115)
Hydrochloride

>  <URL> (2,115)
http://www.selleckchem.com/products/Levamisole-Hydrochloride(Ergamisol).html

>  <CAS Number> (2,115)
16595-80-5

>  <ALogP> (2,115)
2.672

>  <HBA_Count> (2,115)
1

>  <HBD_Count> (2,115)
0

>  <Num_RotatableBonds> (2,115)
1

$$$$
Metformin hydrochloride.cdx
csChFnd80/05111810222D

 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
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    4.8540    0.0000    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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  2  8  2  0  0  0  0
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M  END
>  <Mol_ID> (2,116)
2116

>  <Formula> (2,116)
C4H12ClN5

>  <MolWeight> (2,116)
165.62458

>  <Item Name> (2,116)
Metformin hydrochloride (Glucophage)

>  <Catalog Number> (2,116)
S1950

>  <Synonyms> (2,116)
Glucophage, Riomet, Diabex

>  <Target> (2,116)
Others

>  <Form> (2,116)
Hydrochloride

>  <URL> (2,116)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

>  <CAS Number> (2,116)
1115-70-4

>  <ALogP> (2,116)
-0.36

>  <HBA_Count> (2,116)
0

>  <HBD_Count> (2,116)
2

>  <Num_RotatableBonds> (2,116)
3

$$$$
SEROMYCIN (cycloserine).cdx
csChFnd80/05111810222D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.1326    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,117)
2117

>  <Formula> (2,117)
C3H6N2O2

>  <MolWeight> (2,117)
102.09194

>  <Item Name> (2,117)
D-Cycloserine

>  <Catalog Number> (2,117)
S1998

>  <Synonyms> (2,117)
Seromycin

>  <Target> (2,117)
Antifection

>  <Form> (2,117)
Free Base

>  <URL> (2,117)
http://www.selleckchem.com/products/D-Cycloserine.html

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68-41-7

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0

$$$$
Sodium butyrate.cdx
csChFnd80/05111810222D

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M  END
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2118

>  <Formula> (2,118)
C4H7NaO2

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>  <Item Name> (2,118)
Sodium butyrate

>  <Catalog Number> (2,118)
S1999

>  <Synonyms> (2,118)
Butyric acid sodium salt

>  <Target> (2,118)
HDAC

>  <Form> (2,118)
Sodium Salt

>  <URL> (2,118)
http://www.selleckchem.com/products/Sodium-butyrate.html

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156-54-7

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$$$$
Sodium orthovanadate.cdx
csChFnd80/05111810222D

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2119

>  <Formula> (2,119)
Na3O4V

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183.90841

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Sodium orthovanadate

>  <Catalog Number> (2,119)
S2000

>  <Synonyms> (2,119)
N/A

>  <Target> (2,119)
ATPase

>  <Form> (2,119)
Sodium Salt

>  <URL> (2,119)
http://www.selleckchem.com/products/Sodium-orthovanadate.html

>  <CAS Number> (2,119)
13721-39-6

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-3.177

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0

$$$$
Taurine.cdx
csChFnd80/05111810222D

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2120

>  <Formula> (2,120)
C2H7NO3S

>  <MolWeight> (2,120)
125.14688

>  <Item Name> (2,120)
Taurine

>  <Catalog Number> (2,120)
S2008

>  <Synonyms> (2,120)
2-Aminoethanesulfonic acid

>  <Target> (2,120)
Others

>  <Form> (2,120)
Free Base

>  <URL> (2,120)
http://www.selleckchem.com/products/Taurine.html

>  <CAS Number> (2,120)
107-35-7

>  <ALogP> (2,120)
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>  <HBD_Count> (2,120)
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$$$$
Tanshinone I.cdx
csChFnd80/05111810222D

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2121

>  <Formula> (2,121)
C18H12O3

>  <MolWeight> (2,121)
276.28608

>  <Item Name> (2,121)
Tanshinone I

>  <Catalog Number> (2,121)
S2364

>  <Synonyms> (2,121)
N/A

>  <Target> (2,121)
Others

>  <Form> (2,121)
Free Base

>  <URL> (2,121)
http://www.selleckchem.com/products/Tanshinone-I.html

>  <CAS Number> (2,121)
568-73-0

>  <ALogP> (2,121)
4.084

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>  <HBD_Count> (2,121)
0

>  <Num_RotatableBonds> (2,121)
0

$$$$
Lappaconite Hydrobromide.cdx
csChFnd80/05111810222D

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2122

>  <Formula> (2,122)
C32H45BrN2O8

>  <MolWeight> (2,122)
665.6123

>  <Item Name> (2,122)
Lappaconite Hydrobromide

>  <Catalog Number> (2,122)
S2387

>  <Synonyms> (2,122)
N/A

>  <Target> (2,122)
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>  <Form> (2,122)
Hydrobromide

>  <URL> (2,122)
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>  <CAS Number> (2,122)
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$$$$
Fudosteine.cdx
csChFnd80/05111810222D

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2123

>  <Formula> (2,123)
C6H13NO3S

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Fudosteine

>  <Catalog Number> (2,123)
S2129

>  <Synonyms> (2,123)
N/A

>  <Target> (2,123)
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>  <URL> (2,123)
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$$$$
Creatinine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,124)
2124

>  <Formula> (2,124)
C4H7N3O

>  <MolWeight> (2,124)
113.11788

>  <Item Name> (2,124)
Creatinine

>  <Catalog Number> (2,124)
S3102

>  <Synonyms> (2,124)
N/A

>  <Target> (2,124)
Others

>  <Form> (2,124)
Free Base

>  <URL> (2,124)
http://www.selleckchem.com/products/creatinine.html

>  <CAS Number> (2,124)
60-27-5

>  <ALogP> (2,124)
-0.9

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1

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1

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0

$$$$
Neratinib.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,125)
2125

>  <Formula> (2,125)
C30H29ClN6O3

>  <MolWeight> (2,125)
557.04266

>  <Item Name> (2,125)
Neratinib (HKI-272)

>  <Catalog Number> (2,125)
S2150

>  <Synonyms> (2,125)
N/A

>  <Target> (2,125)
HER2, EGFR

>  <Form> (2,125)
Free Base

>  <URL> (2,125)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

>  <CAS Number> (2,125)
698387-09-6

>  <ALogP> (2,125)
4.881

>  <HBA_Count> (2,125)
5

>  <HBD_Count> (2,125)
2

>  <Num_RotatableBonds> (2,125)
11

$$$$
Daphnetin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,126)
2126

>  <Formula> (2,126)
C9H6O4

>  <MolWeight> (2,126)
178.14154

>  <Item Name> (2,126)
Daphnetin

>  <Catalog Number> (2,126)
S2554

>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
DNA/RNA Synthesis

>  <Form> (2,126)
Free Base

>  <URL> (2,126)
http://www.selleckchem.com/products/Daphnetin.html

>  <CAS Number> (2,126)
486-35-1

>  <ALogP> (2,126)
1.415

>  <HBA_Count> (2,126)
2

>  <HBD_Count> (2,126)
2

>  <Num_RotatableBonds> (2,126)
0

$$$$
SB743921.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,127)
2127

>  <Formula> (2,127)
C31H34Cl2N2O3

>  <MolWeight> (2,127)
553.51926

>  <Item Name> (2,127)
SB 743921HCl

>  <Catalog Number> (2,127)
S2182

>  <Synonyms> (2,127)
N/A

>  <Target> (2,127)
Kinesin

>  <Form> (2,127)
Hydrochloride

>  <URL> (2,127)
http://www.selleckchem.com/products/SB-743921.html

>  <CAS Number> (2,127)
940929-33-9

>  <ALogP> (2,127)
6.536

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3

>  <HBD_Count> (2,127)
1

>  <Num_RotatableBonds> (2,127)
9

$$$$
dihydroartemisinin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,128)
2128

>  <Formula> (2,128)
C15H24O5

>  <MolWeight> (2,128)
284.34806

>  <Item Name> (2,128)
Dihydroartemisinin (DHA)

>  <Catalog Number> (2,128)
S2290

>  <Synonyms> (2,128)
N/A

>  <Target> (2,128)
Others

>  <Form> (2,128)
Free Base

>  <URL> (2,128)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

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71939-50-9

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0

$$$$
Glycyrrhizic acid.cdx
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Glycyrrhizin (Glycyrrhizic Acid)

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>  <Synonyms> (2,129)
N/A

>  <Target> (2,129)
Others

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Free Base

>  <URL> (2,129)
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>  <CAS Number> (2,129)
1405-86-3

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$$$$
Limonin.cdx
csChFnd80/05111810222D

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>  <Target> (2,130)
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>  <URL> (2,130)
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Oridonin.cdx
csChFnd80/05111810222D

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364.43272

>  <Item Name> (2,131)
Oridonin (Isodonol)

>  <Catalog Number> (2,131)
S2335

>  <Synonyms> (2,131)
Isodonol

>  <Target> (2,131)
Others

>  <Form> (2,131)
Free Base

>  <URL> (2,131)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

>  <CAS Number> (2,131)
28957-04-2

>  <ALogP> (2,131)
0.2

>  <HBA_Count> (2,131)
2

>  <HBD_Count> (2,131)
3

>  <Num_RotatableBonds> (2,131)
0

$$$$
Dihydromyricetin.cdx
csChFnd80/05111810222D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    3.4927    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
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   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
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 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,132)
2132

>  <Formula> (2,132)
C15H12O8

>  <MolWeight> (2,132)
320.25098

>  <Item Name> (2,132)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (2,132)
S2399

>  <Synonyms> (2,132)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin

>  <Target> (2,132)
Others

>  <Form> (2,132)
Free Base

>  <URL> (2,132)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

>  <CAS Number> (2,132)
27200-12-0

>  <ALogP> (2,132)
1.237

>  <HBA_Count> (2,132)
2

>  <HBD_Count> (2,132)
6

>  <Num_RotatableBonds> (2,132)
1

$$$$
Sophocarpine.cdx
csChFnd80/05111810222D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  1  1  0  0  0
 10 20  1  6  0  0  0
  9 21  1  6  0  0  0
  8 22  1  6  0  0  0
M  END
>  <Mol_ID> (2,133)
2133

>  <Formula> (2,133)
C15H22N2O

>  <MolWeight> (2,133)
246.34798

>  <Item Name> (2,133)
Sophocarpine

>  <Catalog Number> (2,133)
S2405

>  <Synonyms> (2,133)
N/A

>  <Target> (2,133)
Others

>  <Form> (2,133)
Free Base

>  <URL> (2,133)
http://www.selleckchem.com/products/Sophocarpine.html

>  <CAS Number> (2,133)
6483-15-4

>  <ALogP> (2,133)
1.394

>  <HBA_Count> (2,133)
1

>  <HBD_Count> (2,133)
0

>  <Num_RotatableBonds> (2,133)
0

$$$$
Donepezil HCl.cdx
csChFnd80/05111810222D

 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
   12.4580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 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> (2,134)
2134

>  <Formula> (2,134)
C24H30ClNO3

>  <MolWeight> (2,134)
415.9529

>  <Item Name> (2,134)
Donepezil HCl (Aricept)

>  <Catalog Number> (2,134)
S2462

>  <Synonyms> (2,134)
N/A

>  <Target> (2,134)
AChR

>  <Form> (2,134)
Hydrochloride

>  <URL> (2,134)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

>  <CAS Number> (2,134)
120011-70-3

>  <ALogP> (2,134)
4.951

>  <HBA_Count> (2,134)
3

>  <HBD_Count> (2,134)
0

>  <Num_RotatableBonds> (2,134)
6

$$$$
Neostigmine bromide.cdx
csChFnd80/05111810222D

 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
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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
  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> (2,135)
2135

>  <Formula> (2,135)
C12H19BrN2O2

>  <MolWeight> (2,135)
303.19546

>  <Item Name> (2,135)
Neostigmine bromide (Prostigmin)

>  <Catalog Number> (2,135)
S2490

>  <Synonyms> (2,135)
Prostigmin, Vagostigmin

>  <Target> (2,135)
AChR

>  <Form> (2,135)
Bromide

>  <URL> (2,135)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

>  <CAS Number> (2,135)
114-80-7

>  <ALogP> (2,135)
-1.907

>  <HBA_Count> (2,135)
2

>  <HBD_Count> (2,135)
0

>  <Num_RotatableBonds> (2,135)
3

$$$$
Salbutamol sulfate.cdx
csChFnd80/05111810222D

 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
    1.2167    4.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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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
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 14 15  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> (2,136)
2136

>  <Formula> (2,136)
C13H23NO7S

>  <MolWeight> (2,136)
337.38922

>  <Item Name> (2,136)
Salbutamol sulfate (Albuterol)

>  <Catalog Number> (2,136)
S2507

>  <Synonyms> (2,136)
Albuterol, Ventolin, Aerolin, Ventorlin, Asthalin, Asthavent

>  <Target> (2,136)
Adrenergic Receptor

>  <Form> (2,136)
Sulfate

>  <URL> (2,136)
http://www.selleckchem.com/products/Salbutamol-sulfate(Albuterol).html

>  <CAS Number> (2,136)
51022-70-9

>  <ALogP> (2,136)
0.334

>  <HBA_Count> (2,136)
0

>  <HBD_Count> (2,136)
4

>  <Num_RotatableBonds> (2,136)
5

$$$$
Sulfadoxine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,137)
2137

>  <Formula> (2,137)
C12H14N4O4S

>  <MolWeight> (2,137)
310.32896

>  <Item Name> (2,137)
Sulfadoxine (Sulphadoxine)

>  <Catalog Number> (2,137)
S2511

>  <Synonyms> (2,137)
Sulphadoxine

>  <Target> (2,137)
Antifection

>  <Form> (2,137)
Free Base

>  <URL> (2,137)
http://www.selleckchem.com/products/Sulfadoxine(Sulphadoxine).html

>  <CAS Number> (2,137)
2447-57-6

>  <ALogP> (2,137)
0.837

>  <HBA_Count> (2,137)
6

>  <HBD_Count> (2,137)
2

>  <Num_RotatableBonds> (2,137)
5

$$$$
NUTRESTORE (glutamine).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,138)
2138

>  <Formula> (2,138)
C5H10N2O3

>  <MolWeight> (2,138)
146.1445

>  <Item Name> (2,138)
L-Glutamine

>  <Catalog Number> (2,138)
S1749

>  <Synonyms> (2,138)
N/A

>  <Target> (2,138)
Others

>  <Form> (2,138)
Free Base

>  <URL> (2,138)
http://www.selleckchem.com/products/Glutamine.html

>  <CAS Number> (2,138)
56-85-9

>  <ALogP> (2,138)
-4.087

>  <HBA_Count> (2,138)
2

>  <HBD_Count> (2,138)
2

>  <Num_RotatableBonds> (2,138)
4

$$$$
Lomefloxacin hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,139)
2139

>  <Formula> (2,139)
C17H20ClF2N3O3

>  <MolWeight> (2,139)
387.8088064

>  <Item Name> (2,139)
Lomefloxacin hydrochloride (Maxaquin)

>  <Catalog Number> (2,139)
S2539

>  <Synonyms> (2,139)
Maxaquin, Okacyn, Uniquin

>  <Target> (2,139)
Antifection

>  <Form> (2,139)
Hydrochloride

>  <URL> (2,139)
http://www.selleckchem.com/products/Lomefloxacin-hydrochloride-Maxaquin.html

>  <CAS Number> (2,139)
98079-52-8

>  <ALogP> (2,139)
-0.446

>  <HBA_Count> (2,139)
2

>  <HBD_Count> (2,139)
1

>  <Num_RotatableBonds> (2,139)
3

$$$$
Hydralazine hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,140)
2140

>  <Formula> (2,140)
C8H9ClN4

>  <MolWeight> (2,140)
196.63686

>  <Item Name> (2,140)
Hydralazine hydrochloride

>  <Catalog Number> (2,140)
S2562

>  <Synonyms> (2,140)
Apresoline

>  <Target> (2,140)
Others

>  <Form> (2,140)
Hydrochloride

>  <URL> (2,140)
http://www.selleckchem.com/products/Hydralazine-hydrochloride.html

>  <CAS Number> (2,140)
304-20-1

>  <ALogP> (2,140)
0.798

>  <HBA_Count> (2,140)
2

>  <HBD_Count> (2,140)
2

>  <Num_RotatableBonds> (2,140)
0

$$$$
BMS806.cdx
csChFnd80/05111810222D

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2141

>  <Formula> (2,141)
C22H22N4O4

>  <MolWeight> (2,141)
406.43448

>  <Item Name> (2,141)
BMS-806 (BMS 378806)

>  <Catalog Number> (2,141)
S2632

>  <Synonyms> (2,141)
N/A

>  <Target> (2,141)
gp120/CD4

>  <Form> (2,141)
Free Base

>  <URL> (2,141)
http://www.selleckchem.com/products/bms806.html

>  <CAS Number> (2,141)
357263-13-9

>  <ALogP> (2,141)
1.714

>  <HBA_Count> (2,141)
5

>  <HBD_Count> (2,141)
1

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4

$$$$
CAY10505.cdx
csChFnd80/05111810222D

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$$$$
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$$$$
GSK1070916.cdx
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M  END
>  <Mol_ID> (2,145)
2145

>  <Formula> (2,145)
C30H33N7O

>  <MolWeight> (2,145)
507.62932

>  <Item Name> (2,145)
GSK1070916

>  <Catalog Number> (2,145)
S2740

>  <Synonyms> (2,145)
N/A

>  <Target> (2,145)
Aurora Kinase

>  <Form> (2,145)
Free Base

>  <URL> (2,145)
http://www.selleckchem.com/products/gsk1070916.html

>  <CAS Number> (2,145)
942918-07-2

>  <ALogP> (2,145)
4.841

>  <HBA_Count> (2,145)
3

>  <HBD_Count> (2,145)
2

>  <Num_RotatableBonds> (2,145)
7

$$$$
Calcium levofolinate.cdx
csChFnd80/05111810222D

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    0.1107    0.0000    0.0000 Ca  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
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M  END
>  <Mol_ID> (2,146)
2146

>  <Formula> (2,146)
C20H21CaN7O7

>  <MolWeight> (2,146)
511.50144

>  <Item Name> (2,146)
Calcium levofolinate (Calcium Folinate)

>  <Catalog Number> (2,146)
S2588

>  <Synonyms> (2,146)
N/A

>  <Form> (2,146)
Calcium salt

>  <URL> (2,146)
http://www.selleckchem.com/products/calcium-levofolinate-calcium-folinate.html

>  <CAS Number> (2,146)
80433-71-2

>  <ALogP> (2,146)
-4.561

>  <HBA_Count> (2,146)
4

>  <HBD_Count> (2,146)
5

>  <Num_RotatableBonds> (2,146)
9

$$$$
ADONITOL.cdx
csChFnd80/05111810222D

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    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (2,147)
2147

>  <Formula> (2,147)
C5H12O5

>  <MolWeight> (2,147)
152.14578

>  <Item Name> (2,147)
Ribitol (Adonitol)

>  <Catalog Number> (2,147)
S2612

>  <Synonyms> (2,147)
Adonite
)

>  <Target> (2,147)
Antifection

>  <Form> (2,147)
Free Base

>  <URL> (2,147)
http://www.selleckchem.com/products/ribitol-adonitol.html

>  <CAS Number> (2,147)
488-81-3

>  <ALogP> (2,147)
-2.43

>  <HBA_Count> (2,147)
0

>  <HBD_Count> (2,147)
5

>  <Num_RotatableBonds> (2,147)
4

$$$$
ATP disodium salt.cdx
csChFnd80/05111810222D

 33 33  0  0  0  0  0  0  0  0999 V2000
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 30 26  1  0  0  0  0
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M  END
>  <Mol_ID> (2,148)
2148

>  <Formula> (2,148)
C10H14N5Na2O13P3

>  <MolWeight> (2,148)
551.144683

>  <Item Name> (2,148)
ATP (Adenosine-Triphosphate)

>  <Catalog Number> (2,148)
S1985

>  <Synonyms> (2,148)
N/A

>  <Target> (2,148)
Others

>  <Form> (2,148)
Disodium Salt

>  <URL> (2,148)
http://www.selleckchem.com/products/atp-Adenosine-Triphosphate.html

>  <CAS Number> (2,148)
987-65-5

>  <ALogP> (2,148)
-5.474

>  <HBA_Count> (2,148)
7

>  <HBD_Count> (2,148)
3

>  <Num_RotatableBonds> (2,148)
8

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/05111810222D

 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
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    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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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> (2,149)
2149

>  <Formula> (2,149)
C12H20ClN3O

>  <MolWeight> (2,149)
257.7597

>  <Item Name> (2,149)
Procarbazine hydrochloride (Matulane)

>  <Catalog Number> (2,149)
S1995

>  <Synonyms> (2,149)
N/A

>  <Target> (2,149)
DNA/RNA

>  <Form> (2,149)
Hydrochloride

>  <URL> (2,149)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

>  <CAS Number> (2,149)
366-70-1

>  <ALogP> (2,149)
1.12

>  <HBA_Count> (2,149)
1

>  <HBD_Count> (2,149)
3

>  <Num_RotatableBonds> (2,149)
5

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/05111810222D

 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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    6.0496    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
  3  4  2  0  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> (2,150)
2150

>  <Formula> (2,150)
C11H11N3O2S

>  <MolWeight> (2,150)
249.28894

>  <Item Name> (2,150)
Sulfapyridine (Dagenan)

>  <Catalog Number> (2,150)
S1617

>  <Synonyms> (2,150)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (2,150)
Antifection

>  <Form> (2,150)
Free Base

>  <URL> (2,150)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

>  <CAS Number> (2,150)
144-83-2

>  <ALogP> (2,150)
0.959

>  <HBA_Count> (2,150)
3

>  <HBD_Count> (2,150)
2

>  <Num_RotatableBonds> (2,150)
3

$$$$
RGD peptide.cdx
csChFnd80/05111810222D

 24 23  0  0  0  0  0  0  0  0999 V2000
    8.4860    2.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2738    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7028    0.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106    3.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    5.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.1048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    1.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    4.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    6.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    7.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    8.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  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  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  1  0  0  0
 17 19  1  0  0  0  0
 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
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,151)
2151

>  <Formula> (2,151)
C12H22N6O6

>  <MolWeight> (2,151)
346.33968

>  <Item Name> (2,151)
RGD (Arg-Gly-Asp) Peptides

>  <Catalog Number> (2,151)
S8008

>  <Synonyms> (2,151)
Arginine-Glycine-Aspartic Acid

>  <Target> (2,151)
Integrase

>  <Form> (2,151)
Free Base

>  <URL> (2,151)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

>  <CAS Number> (2,151)
99896-85-2

>  <ALogP> (2,151)
-5.846

>  <HBA_Count> (2,151)
4

>  <HBD_Count> (2,151)
5

>  <Num_RotatableBonds> (2,151)
12

$$$$
N6-methyladenosine.cdx
csChFnd80/05111810222D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    1.6131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9980    2.9825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7190    3.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    3.6825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3568    5.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508    2.7457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6814    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2980    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0855    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5104    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 10 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,152)
2152

>  <Formula> (2,152)
C11H15N5O4

>  <MolWeight> (2,152)
281.2679

>  <Item Name> (2,152)
N6-methyladenosine (m6A)

>  <Catalog Number> (2,152)
S3190

>  <Synonyms> (2,152)
N/A

>  <Target> (2,152)
Others

>  <Form> (2,152)
Free Base

>  <URL> (2,152)
http://www.selleckchem.com/products/n6-methyladenosine.html

>  <CAS Number> (2,152)
1867-73-8

>  <ALogP> (2,152)
-1.326

>  <HBA_Count> (2,152)
4

>  <HBD_Count> (2,152)
4

>  <Num_RotatableBonds> (2,152)
3

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/05111810222D

 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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  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> (2,153)
2153

>  <Formula> (2,153)
C22H25ClN2O8

>  <MolWeight> (2,153)
480.8955

>  <Item Name> (2,153)
Doxycycline HCl

>  <Catalog Number> (2,153)
S4005

>  <Synonyms> (2,153)
N/A

>  <Target> (2,153)
Others

>  <Form> (2,153)
hydrochloride

>  <URL> (2,153)
http://www.selleckchem.com/products/doxycycline-hcl.html

>  <CAS Number> (2,153)
10592-13-9

>  <ALogP> (2,153)
-0.369

>  <HBA_Count> (2,153)
3

>  <HBD_Count> (2,153)
5

>  <Num_RotatableBonds> (2,153)
2

$$$$
Pemirolast potassium.cdx
csChFnd80/05111810222D

 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> (2,154)
2154

>  <Formula> (2,154)
C10H7KN6O

>  <MolWeight> (2,154)
266.30048

>  <Item Name> (2,154)
Pemirolast (BMY 26517) potassium

>  <Catalog Number> (2,154)
S4008

>  <Synonyms> (2,154)
TWT-8152

>  <Target> (2,154)
Histamine Receptor

>  <Form> (2,154)
Potassium

>  <URL> (2,154)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

>  <CAS Number> (2,154)
100299-08-9

>  <ALogP> (2,154)
-1.246

>  <HBA_Count> (2,154)
5

>  <HBD_Count> (2,154)
0

>  <Num_RotatableBonds> (2,154)
1

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/05111810222D

  7  4  0  0  0  0  0  0  0  0999 V2000
    3.8538    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2605    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4639    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.9582    1.3983    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,155)
2155

>  <Formula> (2,155)
FNa2O3P

>  <MolWeight> (2,155)
143.9499042

>  <Item Name> (2,155)
Sodium Monofluorophosphate

>  <Catalog Number> (2,155)
S4013

>  <Synonyms> (2,155)
Sodium Fluorophosphate

>  <Target> (2,155)
phosphatase
Others

>  <Form> (2,155)
Disodium salt

>  <URL> (2,155)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

>  <CAS Number> (2,155)
10163-15-2

>  <ALogP> (2,155)
-2.357

>  <HBA_Count> (2,155)
0

>  <HBD_Count> (2,155)
0

>  <Num_RotatableBonds> (2,155)
0

$$$$
(+)-Bicuculline.cdx
csChFnd80/05111810222D

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2156

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>  <Item Name> (2,156)
(+)-Bicuculline

>  <Catalog Number> (2,156)
S7071

>  <Synonyms> (2,156)
D-Bicuculline

>  <Target> (2,156)
GABA Receptor

>  <Form> (2,156)
Free Base

>  <URL> (2,156)
http://www.selleckchem.com/products/bicuculline.html

>  <CAS Number> (2,156)
485-49-4

>  <ALogP> (2,156)
2.829

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6

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0

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1

$$$$
netilmicin sulfate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,157)
2157

>  <Formula> (2,157)
C42H92N10O34S5

>  <MolWeight> (2,157)
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>  <Item Name> (2,157)
Netilmicin Sulfate

>  <Catalog Number> (2,157)
S4052

>  <Synonyms> (2,157)
N/A

>  <Target> (2,157)
Antifection

>  <Form> (2,157)
Sulfate

>  <URL> (2,157)
http://www.selleckchem.com/products/netilmicin-sulfate.html

>  <CAS Number> (2,157)
7664-93-9

>  <ALogP> (2,157)
-10.844

>  <HBA_Count> (2,157)
8

>  <HBD_Count> (2,157)
14

>  <Num_RotatableBonds> (2,157)
16

$$$$
Hexamethonium bromide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,158)
2158

>  <Formula> (2,158)
C12H30Br2N2

>  <MolWeight> (2,158)
362.188

>  <Item Name> (2,158)
Hexamethonium Bromide

>  <Catalog Number> (2,158)
S4069

>  <Synonyms> (2,158)
N/A

>  <Target> (2,158)
AChR

>  <Form> (2,158)
Bromide

>  <URL> (2,158)
http://www.selleckchem.com/products/hexamethonium-bromide.html

>  <CAS Number> (2,158)
55-97-0

>  <ALogP> (2,158)
-5.532

>  <HBA_Count> (2,158)
0

>  <HBD_Count> (2,158)
0

>  <Num_RotatableBonds> (2,158)
7

$$$$
Pirarubicin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,159)
2159

>  <Formula> (2,159)
C32H37NO12

>  <MolWeight> (2,159)
627.63568

>  <Item Name> (2,159)
Pirarubicin

>  <Catalog Number> (2,159)
S1393

>  <Synonyms> (2,159)
N/A

>  <Target> (2,159)
Topoisomerase

>  <Form> (2,159)
Free Base

>  <URL> (2,159)
http://www.selleckchem.com/products/Pirarubicin.html

>  <CAS Number> (2,159)
72496-41-4

>  <ALogP> (2,159)
1.091

>  <HBA_Count> (2,159)
8

>  <HBD_Count> (2,159)
4

>  <Num_RotatableBonds> (2,159)
7

$$$$
Mildronate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,160)
2160

>  <Formula> (2,160)
C6H15N2O2+

>  <MolWeight> (2,160)
147.1955

>  <Item Name> (2,160)
Mildronate

>  <Catalog Number> (2,160)
S4130

>  <Synonyms> (2,160)
N/A

>  <Target> (2,160)
Hydroxylase

>  <Form> (2,160)
Free Base

>  <URL> (2,160)
https://www.selleckchem.com/products/mildronate.html

>  <CAS Number> (2,160)
76144-81-5

>  <ALogP> (2,160)
-1.797

>  <HBA_Count> (2,160)
1

>  <HBD_Count> (2,160)
1

>  <Num_RotatableBonds> (2,160)
4

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,161)
2161

>  <Formula> (2,161)
C14H34Cl2N2O6

>  <MolWeight> (2,161)
397.33556

>  <Item Name> (2,161)
Succinylcholine Chloride Dihydrate

>  <Catalog Number> (2,161)
S4121

>  <Synonyms> (2,161)
Suxamethonium Chloride Dihydrate

>  <Target> (2,161)
AChR

>  <Form> (2,161)
Chloride dihydrate

>  <URL> (2,161)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.ht

>  <CAS Number> (2,161)
6101-15-1

>  <ALogP> (2,161)
-8.102

>  <HBA_Count> (2,161)
4

>  <HBD_Count> (2,161)
0

>  <Num_RotatableBonds> (2,161)
11

$$$$
Terbutaline sulfate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,162)
2162

>  <Formula> (2,162)
C24H40N2O10S

>  <MolWeight> (2,162)
548.6468

>  <Item Name> (2,162)
Terbutaline Sulfate

>  <Catalog Number> (2,162)
S4127

>  <Synonyms> (2,162)
N/A

>  <Target> (2,162)
Adrenergic Receptor

>  <Form> (2,162)
Sulfate

>  <URL> (2,162)
https://www.selleckchem.com/products/terbutaline-sulfate.html

>  <CAS Number> (2,162)
23031-32-5

>  <ALogP> (2,162)
2.001

>  <HBA_Count> (2,162)
0

>  <HBD_Count> (2,162)
8

>  <Num_RotatableBonds> (2,162)
8

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/05111810222D

 28 29  0  0  0  0  0  0  0  0999 V2000
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    3.7694    0.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    4.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,163)
2163

>  <Formula> (2,163)
C20H28N4O4

>  <MolWeight> (2,163)
388.46072

>  <Item Name> (2,163)
Ilomastat (GM6001, Galardin)

>  <Catalog Number> (2,163)
S7157

>  <Synonyms> (2,163)
Galardin, Ilomastat

>  <Target> (2,163)
MMP

>  <Form> (2,163)
Free Base

>  <URL> (2,163)
https://www.selleckchem.com/products/gm6001.html

>  <CAS Number> (2,163)
142880-36-2

>  <ALogP> (2,163)
1.624

>  <HBA_Count> (2,163)
3

>  <HBD_Count> (2,163)
4

>  <Num_RotatableBonds> (2,163)
9

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/05111810222D

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    9.3983    3.7707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7983    3.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4860    4.2832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3983    6.1957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4983    4.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4983    2.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    1.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7983    6.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   39
3.5H2O
M  END
>  <Mol_ID> (2,164)
2164

>  <Formula> (2,164)
C18H16N8Na2O7RS3

>  <MolWeight> (2,164)
598.54358

>  <Item Name> (2,164)
Ceftriaxone Sodium Trihydrate

>  <Catalog Number> (2,164)
S4158

>  <Synonyms> (2,164)
N/A

>  <Target> (2,164)
Antifection

>  <Form> (2,164)
Free Base

>  <URL> (2,164)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

>  <CAS Number> (2,164)
104376-79-6

>  <ALogP> (2,164)
-1.716

>  <HBA_Count> (2,164)
8

>  <HBD_Count> (2,164)
2

>  <Num_RotatableBonds> (2,164)
8

$$$$
Chloroquine phosphate.cdx
csChFnd80/05111810222D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.6275    5.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    4.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    6.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,165)
2165

>  <Formula> (2,165)
C18H32ClN3O8P2

>  <MolWeight> (2,165)
515.862502

>  <Item Name> (2,165)
Chloroquine Phosphate

>  <Catalog Number> (2,165)
S4157

>  <Synonyms> (2,165)
N/A

>  <Target> (2,165)
Others

>  <Form> (2,165)
Diphosphate

>  <URL> (2,165)
http://www.selleckchem.com/products/chloroquine-phosphate.html

>  <CAS Number> (2,165)
50-63-5

>  <ALogP> (2,165)
3.408

>  <HBA_Count> (2,165)
1

>  <HBD_Count> (2,165)
1

>  <Num_RotatableBonds> (2,165)
8

$$$$
Eprazinone 2HCl.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,166)
2166

>  <Formula> (2,166)
C24H34Cl2N2O2

>  <MolWeight> (2,166)
453.44496

>  <Item Name> (2,166)
Eprazinone 2HCl

>  <Catalog Number> (2,166)
S4137

>  <Synonyms> (2,166)
N/A

>  <Target> (2,166)
Free Base

>  <Form> (2,166)
Dihydrochloride

>  <URL> (2,166)
http://www.selleckchem.com/products/eprazinone-2hcl.html

>  <CAS Number> (2,166)
10402-53-6

>  <ALogP> (2,166)
4.838

>  <HBA_Count> (2,166)
2

>  <HBD_Count> (2,166)
0

>  <Num_RotatableBonds> (2,166)
9

$$$$
Sodium gluconate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,167)
2167

>  <Formula> (2,167)
C6H11NaO7

>  <MolWeight> (2,167)
218.13711

>  <Item Name> (2,167)
Sodium Gluconate

>  <Catalog Number> (2,167)
S4174

>  <Synonyms> (2,167)
N/A

>  <Target> (2,167)
Others

>  <Form> (2,167)
Sodium salt

>  <URL> (2,167)
http://www.selleckchem.com/products/sodium-gluconate.html

>  <CAS Number> (2,167)
527-07-1

>  <ALogP> (2,167)
-4.287

>  <HBA_Count> (2,167)
0

>  <HBD_Count> (2,167)
5

>  <Num_RotatableBonds> (2,167)
5

$$$$
Capreomycin Sulfate.cdx
csChFnd80/05111810222D

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A   51
xH2SO4
M  END
>  <Mol_ID> (2,168)
2168

>  <Formula> (2,168)
C25H44N14O7R

>  <MolWeight> (2,168)
652.70646

>  <Item Name> (2,168)
Capreomycin Sulfate

>  <Catalog Number> (2,168)
S4234

>  <Synonyms> (2,168)
N/A

>  <Target> (2,168)
Antifection

>  <Form> (2,168)
Sulfate

>  <URL> (2,168)
http://www.selleckchem.com/products/capreomycin-sulfate.html

>  <CAS Number> (2,168)
1405-37-4

>  <ALogP> (2,168)
-7.669

>  <HBA_Count> (2,168)
8

>  <HBD_Count> (2,168)
13

>  <Num_RotatableBonds> (2,168)
9

$$$$
Nefopam HCl.cdx
csChFnd80/05111810222D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,169)
2169

>  <Formula> (2,169)
C17H20ClNO

>  <MolWeight> (2,169)
289.7998

>  <Item Name> (2,169)
Nefopam HCl

>  <Catalog Number> (2,169)
S4180

>  <Synonyms> (2,169)
N/A

>  <Target> (2,169)
Others

>  <Form> (2,169)
Hydrochloride

>  <URL> (2,169)
http://www.selleckchem.com/products/nefopam-hcl.html

>  <CAS Number> (2,169)
23327-57-3

>  <ALogP> (2,169)
3.52

>  <HBA_Count> (2,169)
1

>  <HBD_Count> (2,169)
0

>  <Num_RotatableBonds> (2,169)
1

$$$$
Paromomycin Sulfate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,170)
2170

>  <Formula> (2,170)
C23H47N5O18S

>  <MolWeight> (2,170)
713.70698

>  <Item Name> (2,170)
Paromomycin Sulfate

>  <Catalog Number> (2,170)
S4183

>  <Synonyms> (2,170)
N/A

>  <Target> (2,170)
Antifection

>  <Form> (2,170)
Sulfate

>  <URL> (2,170)
http://www.selleckchem.com/products/paromomycin-sulfate.html

>  <CAS Number> (2,170)
1263-89-4

>  <ALogP> (2,170)
-9.277

>  <HBA_Count> (2,170)
6

>  <HBD_Count> (2,170)
13

>  <Num_RotatableBonds> (2,170)
9

$$$$

csChFnd80/05111810222D

 37 40  0  0  0  0  0  0  0  0999 V2000
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 35 30  1  0  0  0  0
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,171)
2171

>  <Formula> (2,171)
C26H24N6O4S

>  <MolWeight> (2,171)
516.57156

>  <Item Name> (2,171)
Proflavine Hemisulfate

>  <Catalog Number> (2,171)
S4236

>  <Synonyms> (2,171)
N/A

>  <Target> (2,171)
Antifection

>  <Form> (2,171)
Sulfate

>  <URL> (2,171)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

>  <CAS Number> (2,171)
1811-28-5

>  <ALogP> (2,171)
3.113

>  <HBA_Count> (2,171)
2

>  <HBD_Count> (2,171)
4

>  <Num_RotatableBonds> (2,171)
0

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/05111810222D

 32 24  0  0  0  0  0  0  0  0999 V2000
    8.5664    2.9021    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7788    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7788    4.9972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1953    3.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9870    1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5341    4.2263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9086    1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,172)
2172

>  <Formula> (2,172)
C12H10BiK5O14+2

>  <MolWeight> (2,172)
782.67128

>  <Item Name> (2,172)
Bismuth Subcitrate Potassium

>  <Catalog Number> (2,172)
S4093

>  <Synonyms> (2,172)
N/A

>  <Target> (2,172)
Antifection

>  <Form> (2,172)
Potassium salt

>  <URL> (2,172)
http://www.selleckchem.com/products/bismuth-subcitrate-potassium.html

>  <CAS Number> (2,172)
880149-29-1

>  <ALogP> (2,172)
-11.482

>  <HBA_Count> (2,172)
0

>  <HBD_Count> (2,172)
0

>  <Num_RotatableBonds> (2,172)
10

$$$$
Clodronate disodium.cdx
csChFnd80/05111810222D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,173)
2173

>  <Formula> (2,173)
CH2Cl2Na2O6P2

>  <MolWeight> (2,173)
288.856042

>  <Item Name> (2,173)
Clodronate Disodium

>  <Catalog Number> (2,173)
S4108

>  <Synonyms> (2,173)
N/A

>  <Target> (2,173)
Others

>  <Form> (2,173)
Disodium salt

>  <URL> (2,173)
http://www.selleckchem.com/products/clodronate-disodium.html

>  <CAS Number> (2,173)
22560-50-5, 10596-23-3(free base)

>  <ALogP> (2,173)
-1.706

>  <HBA_Count> (2,173)
0

>  <HBD_Count> (2,173)
0

>  <Num_RotatableBonds> (2,173)
2

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/05111810222D

 36 37  0  0  0  0  0  0  0  0999 V2000
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 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
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M  END
>  <Mol_ID> (2,174)
2174

>  <Formula> (2,174)
C17H36N4O14S

>  <MolWeight> (2,174)
552.55114

>  <Item Name> (2,174)
Ribostamycin Sulfate

>  <Catalog Number> (2,174)
S4215

>  <Synonyms> (2,174)
N/A

>  <Target> (2,174)
Antifection

>  <Form> (2,174)
Sulfate

>  <URL> (2,174)
http://www.selleckchem.com/products/ribostamycin-sulfate.html

>  <CAS Number> (2,174)
53797-35-6

>  <ALogP> (2,174)
-7.24

>  <HBA_Count> (2,174)
4

>  <HBD_Count> (2,174)
10

>  <Num_RotatableBonds> (2,174)
6

$$$$
tetramisole hydrochloride.cdx
csChFnd80/05111810222D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8230    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5697    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  1 14  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,175)
2175

>  <Formula> (2,175)
C11H13ClN2S

>  <MolWeight> (2,175)
240.75232

>  <Item Name> (2,175)
Tetramisole HCl

>  <Catalog Number> (2,175)
S4094

>  <Synonyms> (2,175)
N/A

>  <Target> (2,175)
Antifection

>  <Form> (2,175)
Hydrochloride

>  <URL> (2,175)
http://www.selleckchem.com/products/tetramisole-hcl.html

>  <CAS Number> (2,175)
5086-74-8, 5036-02-2(free base)

>  <ALogP> (2,175)
2.672

>  <HBA_Count> (2,175)
1

>  <HBD_Count> (2,175)
0

>  <Num_RotatableBonds> (2,175)
1

$$$$
Apramycin Sulfate.cdx
csChFnd80/05111810222D

 44 46  0  0  0  0  0  0  0  0999 V2000
    8.5918    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5918    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.7062   11.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22 29  1  1  0  0  0
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 30 35  1  6  0  0  0
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 40 41  1  0  0  0  0
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 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (2,176)
2176

>  <Formula> (2,176)
C21H43N5O15S

>  <MolWeight> (2,176)
637.65562

>  <Item Name> (2,176)
Apramycin Sulfate

>  <Catalog Number> (2,176)
S4254

>  <Synonyms> (2,176)
N/A

>  <Target> (2,176)
Antifection

>  <Form> (2,176)
Sulfate

>  <URL> (2,176)
http://www.selleckchem.com/products/apramycin-sulfate.html

>  <CAS Number> (2,176)
65710-07-8

>  <ALogP> (2,176)
-7.63

>  <HBA_Count> (2,176)
5

>  <HBD_Count> (2,176)
11

>  <Num_RotatableBonds> (2,176)
6

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/05111810222D

 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
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 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,177)
2177

>  <Formula> (2,177)
C18H19Na2O8P

>  <MolWeight> (2,177)
440.291961

>  <Item Name> (2,177)
Fosbretabulin (Combretastatin A4 Phosphate,

>  <Catalog Number> (2,177)
S7204

>  <Synonyms> (2,177)
N/A

>  <Target> (2,177)
Microtubule Associated

>  <Form> (2,177)
Disodium salt

>  <URL> (2,177)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

>  <CAS Number> (2,177)
168555-66-6

>  <ALogP> (2,177)
1.077

>  <HBA_Count> (2,177)
5

>  <HBD_Count> (2,177)
0

>  <Num_RotatableBonds> (2,177)
8

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/05111810222D

 38 41  0  0  0  0  0  0  0  0999 V2000
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    4.4533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,178)
2178

>  <Formula> (2,178)
C26H27N5O5S2

>  <MolWeight> (2,178)
553.65308

>  <Item Name> (2,178)
Ro 31-8220 Mesylate

>  <Catalog Number> (2,178)
S7207

>  <Synonyms> (2,178)
Bisindolylmaleimide IX Mesylate

>  <Target> (2,178)
PKC

>  <Form> (2,178)
Mesylate

>  <URL> (2,178)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

>  <CAS Number> (2,178)
138489-18-6

>  <ALogP> (2,178)
3.452

>  <HBA_Count> (2,178)
2

>  <HBD_Count> (2,178)
2

>  <Num_RotatableBonds> (2,178)
7

$$$$
Bardoxolone Methyl.cdx
csChFnd80/05111810222D

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    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
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    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 23  1  1  0  0  0
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 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> (2,179)
2179

>  <Formula> (2,179)
C32H43NO4

>  <MolWeight> (2,179)
505.68812

>  <Item Name> (2,179)
Bardoxolone Methyl

>  <Catalog Number> (2,179)
S8078

>  <Synonyms> (2,179)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (2,179)
I¦ÊB/IKK

>  <Form> (2,179)
Free Base

>  <URL> (2,179)
http://www.selleckchem.com/products/bardoxolone-methyl.html

>  <CAS Number> (2,179)
218600-53-4

>  <ALogP> (2,179)
5.798

>  <HBA_Count> (2,179)
4

>  <HBD_Count> (2,179)
0

>  <Num_RotatableBonds> (2,179)
2

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/05111810222D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    8.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    7.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1402    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,180)
2180

>  <Formula> (2,180)
C24H27Cl2N5O

>  <MolWeight> (2,180)
472.41008

>  <Item Name> (2,180)
Dorsomorphin (Compound C) 2HCl

>  <Catalog Number> (2,180)
S7306

>  <Synonyms> (2,180)
BML-275,Compound C

>  <Target> (2,180)
AMPK

>  <Form> (2,180)
Dihydrochloride

>  <URL> (2,180)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

>  <CAS Number> (2,180)
1219168-18-9

>  <ALogP> (2,180)
3.792

>  <HBA_Count> (2,180)
4

>  <HBD_Count> (2,180)
0

>  <Num_RotatableBonds> (2,180)
6

$$$$
Aceclidine Hydrochloride.cdx
csChFnd80/05111810222D

 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
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    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
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  3  5  1  0  0  0  0
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  7 11  1  0  0  0  0
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  7 13  1  6  0  0  0
M  END
>  <Mol_ID> (2,181)
2181

>  <Formula> (2,181)
C9H16ClNO2

>  <MolWeight> (2,181)
205.68184

>  <Item Name> (2,181)
Aceclidine Hydrochloride

>  <Catalog Number> (2,181)
S4301

>  <Synonyms> (2,181)
N/A

>  <Target> (2,181)
Others

>  <Form> (2,181)
Hydrochloride

>  <URL> (2,181)
http://www.selleckchem.com/products/atenolol.html

>  <CAS Number> (2,181)
56715-13-0

>  <ALogP> (2,181)
0.939

>  <HBA_Count> (2,181)
2

>  <HBD_Count> (2,181)
0

>  <Num_RotatableBonds> (2,181)
2

$$$$
Ebastine.cdx
csChFnd80/05111810222D

 35 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,182)
2182

>  <Formula> (2,182)
C32H39NO2

>  <MolWeight> (2,182)
469.65756

>  <Item Name> (2,182)
Ebastine

>  <Catalog Number> (2,182)
S4262

>  <Synonyms> (2,182)
N/A

>  <Target> (2,182)
Others

>  <Form> (2,182)
Free Base

>  <URL> (2,182)
http://www.selleckchem.com/products/ebastine.html

>  <CAS Number> (2,182)
90729-43-4

>  <ALogP> (2,182)
6.582

>  <HBA_Count> (2,182)
2

>  <HBD_Count> (2,182)
0

>  <Num_RotatableBonds> (2,182)
10

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,183)
2183

>  <Formula> (2,183)
C26H28ClN5O2

>  <MolWeight> (2,183)
477.98582

>  <Item Name> (2,183)
Vilazodone Hydrochloride

>  <Catalog Number> (2,183)
S4259

>  <Synonyms> (2,183)
N/A

>  <Target> (2,183)
Others

>  <Form> (2,183)
Hydrochloride

>  <URL> (2,183)
http://www.selleckchem.com/products/vilazodone-hcl.html

>  <CAS Number> (2,183)
163521-08-2

>  <ALogP> (2,183)
4.918

>  <HBA_Count> (2,183)
2

>  <HBD_Count> (2,183)
2

>  <Num_RotatableBonds> (2,183)
7

$$$$
AZ191.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,184)
2184

>  <Formula> (2,184)
C24H27N7O

>  <MolWeight> (2,184)
429.51748

>  <Item Name> (2,184)
AZ191

>  <Catalog Number> (2,184)
S7338

>  <Synonyms> (2,184)
N/A

>  <Target> (2,184)
DYRK

>  <Form> (2,184)
Free Base

>  <URL> (2,184)
http://www.selleckchem.com/products/az191.html

>  <ALogP> (2,184)
3.521

>  <HBA_Count> (2,184)
4

>  <HBD_Count> (2,184)
1

>  <Num_RotatableBonds> (2,184)
5

$$$$
ASP3026   structure.cdx
csChFnd80/05111810222D

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 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,185)
2185

>  <Formula> (2,185)
C29H40N8O3S

>  <MolWeight> (2,185)
580.7447

>  <Item Name> (2,185)
ASP3026

>  <Catalog Number> (2,185)
S8054

>  <Synonyms> (2,185)
N/A

>  <Target> (2,185)
ALK

>  <Form> (2,185)
Free Base

>  <URL> (2,185)
http://www.selleckchem.com/products/asp3026.html

>  <CAS Number> (2,185)
1097917-15-1

>  <ALogP> (2,185)
4.554

>  <HBA_Count> (2,185)
6

>  <HBD_Count> (2,185)
2

>  <Num_RotatableBonds> (2,185)
9

$$$$
LDN193189 HCl.cdx
csChFnd80/05111810222D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0225    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4537    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5169    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9495    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3189    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2557    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8231    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6251    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1293    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7599    3.4123    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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 31 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,186)
2186

>  <Formula> (2,186)
C25H23ClN6

>  <MolWeight> (2,186)
442.94332

>  <Item Name> (2,186)
LDN193189 HCl

>  <Catalog Number> (2,186)
S7507

>  <Synonyms> (2,186)
N/A

>  <Target> (2,186)
TGF-beta/Smad

>  <Form> (2,186)
Hydrochloride

>  <URL> (2,186)
http://www.selleckchem.com/products/ldn-193189-HCl.html

>  <CAS Number> (2,186)
1062368-62-0

>  <ALogP> (2,186)
3.291

>  <HBA_Count> (2,186)
3

>  <HBD_Count> (2,186)
1

>  <Num_RotatableBonds> (2,186)
3

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/05111810222D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  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
M  END
>  <Mol_ID> (2,187)
2187

>  <Formula> (2,187)
C6H9NO5

>  <MolWeight> (2,187)
175.13936

>  <Item Name> (2,187)
DMOG

>  <Catalog Number> (2,187)
S7483

>  <Synonyms> (2,187)
Dimethyloxalylglycine

>  <Target> (2,187)
Hydroxylase

>  <Form> (2,187)
Free Base

>  <URL> (2,187)
http://www.selleckchem.com/products/dmog.html

>  <CAS Number> (2,187)
89464-63-1

>  <ALogP> (2,187)
-0.918

>  <HBA_Count> (2,187)
5

>  <HBD_Count> (2,187)
1

>  <Num_RotatableBonds> (2,187)
5

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/05111810222D

 32 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
A   32
1/2H2SO4
M  END
>  <Mol_ID> (2,188)
2188

>  <Formula> (2,188)
C20H38N6O4R

>  <MolWeight> (2,188)
426.55352

>  <Item Name> (2,188)
Leupeptin Hemisulfate

>  <Catalog Number> (2,188)
S7380

>  <Synonyms> (2,188)
N/A

>  <Target> (2,188)
Serine Protease

>  <Form> (2,188)
Hemisulfate

>  <URL> (2,188)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

>  <CAS Number> (2,188)
103476-89-7

>  <ALogP> (2,188)
0.977

>  <HBA_Count> (2,188)
4

>  <HBD_Count> (2,188)
5

>  <Num_RotatableBonds> (2,188)
15

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/05111810222D

 36 37  0  0  0  0  0  0  0  0999 V2000
    9.7222   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   30.4513    6.3618    0.0000 N   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> (2,189)
2189

>  <Formula> (2,189)
C22H31Cl2N7O5

>  <MolWeight> (2,189)
544.43144

>  <Item Name> (2,189)
Puromycin 2HCl

>  <Catalog Number> (2,189)
S7417

>  <Synonyms> (2,189)
N/A

>  <Target> (2,189)
Antifection

>  <Form> (2,189)
Dihydrochloride

>  <URL> (2,189)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (2,189)
58-58-2

>  <ALogP> (2,189)
0.586

>  <HBA_Count> (2,189)
6

>  <HBD_Count> (2,189)
4

>  <Num_RotatableBonds> (2,189)
8

$$$$
BMS863233.cdx
csChFnd80/05111810222D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.9699    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    5.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    6.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    5.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    2.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    4.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5275    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    6.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    2.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5128    0.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.0892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  3 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 13  4  1  0  0  0  0
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 13 15  2  0  0  0  0
 13 12  1  0  0  0  0
 16 11  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,190)
2190

>  <Formula> (2,190)
C14H13Cl2N3O2

>  <MolWeight> (2,190)
326.17792

>  <Item Name> (2,190)
XL413 (BMS-863233)

>  <Catalog Number> (2,190)
S7547

>  <Synonyms> (2,190)
N/A

>  <Target> (2,190)
CDK

>  <Form> (2,190)
Hydrochloride

>  <URL> (2,190)
http://www.selleckchem.com/products/xl413-bms-863233.html

>  <CAS Number> (2,190)
1169562-71-3

>  <ALogP> (2,190)
2.537

>  <HBA_Count> (2,190)
3

>  <HBD_Count> (2,190)
2

>  <Num_RotatableBonds> (2,190)
1

$$$$
Pepstatin A.cdx
csChFnd80/05111810222D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    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
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,191)
2191

>  <Formula> (2,191)
C34H63N5O9

>  <MolWeight> (2,191)
685.89212

>  <Item Name> (2,191)
Pepstatin A

>  <Catalog Number> (2,191)
S7381

>  <Synonyms> (2,191)
N/A

>  <Target> (2,191)
HIV Protease

>  <Form> (2,191)
Free Base

>  <URL> (2,191)
http://www.selleckchem.com/products/pepstatin-a.html

>  <CAS Number> (2,191)
26305-03-3

>  <ALogP> (2,191)
2.301

>  <HBA_Count> (2,191)
6

>  <HBD_Count> (2,191)
7

>  <Num_RotatableBonds> (2,191)
22

$$$$
Rilmenidine phosphate.cdx
csChFnd80/05111810222D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.1819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5531    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    1.9712    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.4797    0.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    2.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6921    2.6712    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  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,192)
2192

>  <Formula> (2,192)
C10H19N2O5P

>  <MolWeight> (2,192)
278.242021

>  <Item Name> (2,192)
Rilmenidine Phosphate

>  <Catalog Number> (2,192)
S7548

>  <Synonyms> (2,192)
N/A

>  <Target> (2,192)
Others

>  <Form> (2,192)
Phosphate

>  <URL> (2,192)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

>  <CAS Number> (2,192)
85409-38-7

>  <ALogP> (2,192)
1.296

>  <HBA_Count> (2,192)
2

>  <HBD_Count> (2,192)
1

>  <Num_RotatableBonds> (2,192)
4

$$$$
Micafungin sodium.cdx
csChFnd80/05111810222D

 90 96  0  0  0  0  0  0  0  0999 V2000
   12.4766   14.7081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5951   13.8652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1898   14.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8840   14.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4242   12.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5422   11.6329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8310   12.1797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3713   10.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475   16.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853   13.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0195   12.7070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9472   13.6334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7639   12.9166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0715   11.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4628   11.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1002    3.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3986    3.4468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4804    4.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040    1.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2040    4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939    2.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0884    0.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4898    1.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489   11.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    9.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2377   11.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4086   13.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6974   13.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6444   11.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3556   11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1042   13.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7265    9.8922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,193)
2193

>  <Formula> (2,193)
C56H70N9NaO23S

>  <MolWeight> (2,193)
1292.25627

>  <Item Name> (2,193)
Micafungin Sodium

>  <Catalog Number> (2,193)
S4287

>  <Synonyms> (2,193)
FK463 Sodium

>  <Target> (2,193)
Antifection

>  <Form> (2,193)
Sodium Salt

>  <URL> (2,193)
http://www.selleckchem.com/products/micafungin-sodium.html

>  <CAS Number> (2,193)
208538-73-2

>  <ALogP> (2,193)
-2.974

>  <HBA_Count> (2,193)
13

>  <HBD_Count> (2,193)
15

>  <Num_RotatableBonds> (2,193)
19

$$$$
Amifostine .cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,194)
2194

>  <Formula> (2,194)
C5H21N2O6PS

>  <MolWeight> (2,194)
268.268801

>  <Item Name> (2,194)
Amifostine

>  <Catalog Number> (2,194)
S4298

>  <Synonyms> (2,194)
N/A

>  <Target> (2,194)
Others

>  <Form> (2,194)
Trihydrate

>  <URL> (2,194)
http://www.selleckchem.com/products/amifostine.html

>  <CAS Number> (2,194)
112901-68-5

>  <ALogP> (2,194)
-1.471

>  <HBA_Count> (2,194)
0

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2

>  <Num_RotatableBonds> (2,194)
7

$$$$
Biapenem.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,195)
2195

>  <Formula> (2,195)
C15H18N4O4S

>  <MolWeight> (2,195)
350.39282

>  <Item Name> (2,195)
Biapenem

>  <Catalog Number> (2,195)
S1370

>  <Synonyms> (2,195)
L-627, LJC10627

>  <Target> (2,195)
Antifection

>  <Form> (2,195)
Free Base

>  <URL> (2,195)
http://www.selleckchem.com/products/Biapenem.html

>  <CAS Number> (2,195)
120410-24-4

>  <ALogP> (2,195)
-2.248

>  <HBA_Count> (2,195)
2

>  <HBD_Count> (2,195)
1

>  <Num_RotatableBonds> (2,195)
4

$$$$
Daptomycin.cdx
csChFnd80/05111810222D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,196)
2196

>  <Formula> (2,196)
C72H101N17O26

>  <MolWeight> (2,196)
1620.67064

>  <Item Name> (2,196)
Daptomycin

>  <Catalog Number> (2,196)
S1373

>  <Synonyms> (2,196)
LY146032

>  <Target> (2,196)
Others

>  <Form> (2,196)
Free Base

>  <URL> (2,196)
http://www.selleckchem.com/products/Daptomycin.html

>  <CAS Number> (2,196)
103060-53-3

>  <ALogP> (2,196)
-7.895

>  <HBA_Count> (2,196)
21

>  <HBD_Count> (2,196)
18

>  <Num_RotatableBonds> (2,196)
35

$$$$
Teicoplanin.cdx
csChFnd80/05111810222D

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A   35
R
A  185
?R:?
M  END
>  <Mol_ID> (2,197)
2197

>  <Formula> (2,197)
C135H190Cl2N9O37R2

>  <MolWeight> (2,197)
2601.8972

>  <Item Name> (2,197)
Teicoplanin

>  <Catalog Number> (2,197)
S1399

>  <Synonyms> (2,197)
Teichomycin

>  <Target> (2,197)
Antifection

>  <Form> (2,197)
Free Base

>  <URL> (2,197)
http://www.selleckchem.com/products/Teicoplanin.html

>  <CAS Number> (2,197)
61036-62-2

>  <ALogP> (2,197)
14.847

>  <HBA_Count> (2,197)
22

>  <HBD_Count> (2,197)
23

>  <Num_RotatableBonds> (2,197)
50

$$$$
NMS-P937.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,198)
2198

>  <Formula> (2,198)
C24H27F3N8O3

>  <MolWeight> (2,198)
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>  <Item Name> (2,198)
NMS-P937 (NMS1286937)

>  <Catalog Number> (2,198)
S7255

>  <Synonyms> (2,198)
N/A

>  <Target> (2,198)
PLK

>  <Form> (2,198)
Free Base

>  <URL> (2,198)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

>  <CAS Number> (2,198)
1034616-18-6

>  <ALogP> (2,198)
4.742

>  <HBA_Count> (2,198)
5

>  <HBD_Count> (2,198)
3

>  <Num_RotatableBonds> (2,198)
8

$$$$
Lomitapide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,199)
2199

>  <Formula> (2,199)
C39H37F6N3O2

>  <MolWeight> (2,199)
693.7203992

>  <Item Name> (2,199)
Lomitapide

>  <Catalog Number> (2,199)
S7635

>  <Synonyms> (2,199)
N/A

>  <Target> (2,199)
Others

>  <Form> (2,199)
Free Base

>  <URL> (2,199)
http://www.selleckchem.com/products/lomitapide.html

>  <CAS Number> (2,199)
182431-12-5

>  <ALogP> (2,199)
7.79

>  <HBA_Count> (2,199)
2

>  <HBD_Count> (2,199)
2

>  <Num_RotatableBonds> (2,199)
12

$$$$
Z-DEVD-FMK.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,200)
2200

>  <Formula> (2,200)
C31H42FN3O12

>  <MolWeight> (2,200)
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>  <Item Name> (2,200)
Z-DEVD-FMK

>  <Catalog Number> (2,200)
S7312

>  <Synonyms> (2,200)
Caspase-3 Inhibitor

>  <Target> (2,200)
Caspase

>  <Form> (2,200)
Free Base

>  <URL> (2,200)
http://www.selleckchem.com/products/z-devd-fmk.html

>  <CAS Number> (2,200)
210344-95-9

>  <ALogP> (2,200)
1.347

>  <HBA_Count> (2,200)
12

>  <HBD_Count> (2,200)
3

>  <Num_RotatableBonds> (2,200)
24

$$$$
Heparin sodium.cdx
csChFnd80/05111810222D

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A   16
R
A   42
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A   84
*
A   85
*
M  END
>  <Mol_ID> (2,201)
2201

>  <Formula> (2,201)
C33H47N3O39R4S6-8

>  <MolWeight> (2,201)
1302.11298

>  <Item Name> (2,201)
Heparin sodium

>  <Catalog Number> (2,201)
S1346

>  <Synonyms> (2,201)
N/A

>  <Target> (2,201)
Others

>  <Form> (2,201)
Sodium salt

>  <URL> (2,201)
http://www.selleckchem.com/products/Heparin-sodium.html

>  <CAS Number> (2,201)
9041-08-1

>  <ALogP> (2,201)
-22.565

>  <HBA_Count> (2,201)
13

>  <HBD_Count> (2,201)
7

>  <Num_RotatableBonds> (2,201)
27

$$$$
Nedaplatin.cdx
csChFnd80/05111810222D

  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> (2,202)
2202

>  <Formula> (2,202)
C2H2O3PtR2

>  <MolWeight> (2,202)
269.11348

>  <Item Name> (2,202)
Nedaplatin

>  <Catalog Number> (2,202)
S1826

>  <Synonyms> (2,202)
N/A

>  <Target> (2,202)
DNA/RNA Synthesis

>  <Form> (2,202)
Free Base

>  <URL> (2,202)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

>  <CAS Number> (2,202)
95734-82-0

>  <ALogP> (2,202)
1.142

>  <HBA_Count> (2,202)
3

>  <HBD_Count> (2,202)
0

>  <Num_RotatableBonds> (2,202)
0

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,203)
2203

>  <Formula> (2,203)
C25H31N7O6

>  <MolWeight> (2,203)
525.55694

>  <Item Name> (2,203)
ENMD-2076 L-(+)-Tartaric acid

>  <Catalog Number> (2,203)
S2018

>  <Synonyms> (2,203)
N/A

>  <Target> (2,203)
FLT3

>  <Form> (2,203)
L-(+)-Tartaric acid salt

>  <URL> (2,203)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

>  <CAS Number> (2,203)
1291074-87-7

>  <ALogP> (2,203)
-0.683

>  <HBA_Count> (2,203)
5

>  <HBD_Count> (2,203)
4

>  <Num_RotatableBonds> (2,203)
8

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/05111810222D

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    1.2124    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,204)
2204

>  <Formula> (2,204)
C17H27ClN8O5

>  <MolWeight> (2,204)
458.89988

>  <Item Name> (2,204)
Blasticidin S HCl

>  <Catalog Number> (2,204)
S7419

>  <Synonyms> (2,204)
Blasticidine S HCl

>  <Target> (2,204)
DNA/RNA Synthesis

>  <Form> (2,204)
hydrochloride salt

>  <URL> (2,204)
http://www.selleckchem.com/products/blasticidin-s-hcl.html

>  <CAS Number> (2,204)
3513-03-9

>  <ALogP> (2,204)
-5.035

>  <HBA_Count> (2,204)
5

>  <HBD_Count> (2,204)
4

>  <Num_RotatableBonds> (2,204)
9

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/05111810222D

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    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,205)
2205

>  <Formula> (2,205)
C18H28ClN3O5S

>  <MolWeight> (2,205)
433.95002

>  <Item Name> (2,205)
Hydroxychloroquine Sulfate

>  <Catalog Number> (2,205)
S4430

>  <Synonyms> (2,205)
N/A

>  <Target> (2,205)
Autophagy

>  <Form> (2,205)
Sulfate

>  <URL> (2,205)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

>  <CAS Number> (2,205)
747-36-4

>  <ALogP> (2,205)
2.85

>  <HBA_Count> (2,205)
1

>  <HBD_Count> (2,205)
2

>  <Num_RotatableBonds> (2,205)
9

$$$$
Isepamicin sulfate.cdx
csChFnd80/05111810222D

 46 47  0  0  0  0  0  0  0  0999 V2000
   10.9119    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,206)
2206

>  <Formula> (2,206)
C22H45N5O16S

>  <MolWeight> (2,206)
667.6816

>  <Item Name> (2,206)
Isepamicin Sulphate

>  <Catalog Number> (2,206)
S4271

>  <Synonyms> (2,206)
Isepamicine (Isepamycin, sch21420) Sulphate

>  <Target> (2,206)
Antifection

>  <Form> (2,206)
Sulphate

>  <URL> (2,206)
http://www.selleckchem.com/products/isepamicin-sulphate.html

>  <CAS Number> (2,206)
67814-76-0

>  <ALogP> (2,206)
-7.948

>  <HBA_Count> (2,206)
5

>  <HBD_Count> (2,206)
11

>  <Num_RotatableBonds> (2,206)
9

$$$$
TH588.cdx
csChFnd80/05111810222D

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    3.8249    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> (2,207)
2207

>  <Formula> (2,207)
C13H12Cl2N4

>  <MolWeight> (2,207)
295.16718

>  <Item Name> (2,207)
TH588

>  <Catalog Number> (2,207)
S7632

>  <Synonyms> (2,207)
N/A

>  <Target> (2,207)
MTH1

>  <Form> (2,207)
Free Base

>  <URL> (2,207)
http://www.selleckchem.com/products/th588.html

>  <CAS Number> (2,207)
1609960-31-7

>  <ALogP> (2,207)
3.938

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3

$$$$
Salirasib.cdx
csChFnd80/05111810222D

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M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (2,208)
2208

>  <Formula> (2,208)
C22H30O2S

>  <MolWeight> (2,208)
358.5374

>  <Item Name> (2,208)
Salirasib

>  <Catalog Number> (2,208)
S7684

>  <Synonyms> (2,208)
N/A

>  <Target> (2,208)
Rho

>  <Form> (2,208)
Free Base

>  <URL> (2,208)
http://www.selleckchem.com/products/salirasib.html

>  <CAS Number> (2,208)
162520-00-5

>  <ALogP> (2,208)
7.12

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1

>  <HBD_Count> (2,208)
0

>  <Num_RotatableBonds> (2,208)
10

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/05111810222D

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A   34
5/2H2O
M  END
>  <Mol_ID> (2,209)
2209

>  <Formula> (2,209)
C20H19N5Na2O6R

>  <MolWeight> (2,209)
471.3743

>  <Item Name> (2,209)
Pemetrexed Disodium Hydrate

>  <Catalog Number> (2,209)
S7785

>  <Synonyms> (2,209)
LY-231514 Disodium Hydrate

>  <Target> (2,209)
DHFR

>  <Form> (2,209)
Disodium Hydrat

>  <URL> (2,209)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

>  <CAS Number> (2,209)
357166-30-4

>  <ALogP> (2,209)
2.06

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>  <HBD_Count> (2,209)
4

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11

$$$$
LB-100.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,210)
2210

>  <Formula> (2,210)
C13H20N2O4

>  <MolWeight> (2,210)
268.3089

>  <Item Name> (2,210)
LB-100

>  <Catalog Number> (2,210)
S7537

>  <Synonyms> (2,210)
N/A

>  <Target> (2,210)
phosphatase

>  <Form> (2,210)
Free Base

>  <URL> (2,210)
http://www.selleckchem.com/products/lb-100.html

>  <CAS Number> (2,210)
1026680-07-8

>  <ALogP> (2,210)
-3.624

>  <HBA_Count> (2,210)
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>  <HBD_Count> (2,210)
0

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2

$$$$
PF-00080665.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,211)
2211

>  <Formula> (2,211)
C26H35N7O6S

>  <MolWeight> (2,211)
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>  <Item Name> (2,211)
PD 0332991 (Palbociclib) Isethionate

>  <Catalog Number> (2,211)
S1579

>  <Synonyms> (2,211)
N/A

>  <Target> (2,211)
CDK

>  <Form> (2,211)
Isethionate

>  <URL> (2,211)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

>  <CAS Number> (2,211)
827022-33-3, 571190-30-2(free base)

>  <ALogP> (2,211)
1.847

>  <HBA_Count> (2,211)
5

>  <HBD_Count> (2,211)
3

>  <Num_RotatableBonds> (2,211)
7

$$$$
Naloxone HCl dihydrate.cdx
csChFnd80/05111810222D

 27 28  0  0  0  0  0  0  0  0999 V2000
   11.6153    1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0153    1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7082    2.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0012    3.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6012    3.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9083    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1082    2.4411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.7082    4.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8011    1.2368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1941    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1941    3.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2277    0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7911    4.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8950    0.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4705    6.2101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1182    5.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1149    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4570    7.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8046    6.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7912    7.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   40.9166    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  8  1  0  0  0  0
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  1 16  1  0  0  0  0
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  9 19  1  1  0  0  0
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  7 21  1  1  0  0  0
 21 20  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,212)
2212

>  <Formula> (2,212)
C19H26ClNO6

>  <MolWeight> (2,212)
399.86584

>  <Item Name> (2,212)
Naloxone HCl Dihydrate

>  <Catalog Number> (2,212)
S4501

>  <Synonyms> (2,212)
N/A

>  <Target> (2,212)
Opioid Receptor

>  <Form> (2,212)
Hydrochloride dihydrate

>  <URL> (2,212)
http://www.selleckchem.com/products/naloxone-hcl-dihydrate.html

>  <CAS Number> (2,212)
51481-60-8

>  <ALogP> (2,212)
1.421

>  <HBA_Count> (2,212)
2

>  <HBD_Count> (2,212)
1

>  <Num_RotatableBonds> (2,212)
2

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/05111810222D

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    4.8497    5.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.7561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    3.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.2831    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    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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 13 14  1  0  0  0  0
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M  END
>  <Mol_ID> (2,213)
2213

>  <Formula> (2,213)
C16H31N2O8P

>  <MolWeight> (2,213)
410.399701

>  <Item Name> (2,213)
Oseltamivir Phosphate

>  <Catalog Number> (2,213)
S2597

>  <Synonyms> (2,213)
N/A

>  <Target> (2,213)
Antifection

>  <Form> (2,213)
Phosphate salt

>  <URL> (2,213)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

>  <CAS Number> (2,213)
204255-11-8

>  <ALogP> (2,213)
0.577

>  <HBA_Count> (2,213)
4

>  <HBD_Count> (2,213)
2

>  <Num_RotatableBonds> (2,213)
8

$$$$
S4117.cdx
csChFnd80/05111810222D

 18 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6619    5.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,214)
2214

>  <Formula> (2,214)
C5H15N3O8P2

>  <MolWeight> (2,214)
307.135422

>  <Item Name> (2,214)
Histamine Phosphate

>  <Catalog Number> (2,214)
S4117

>  <Synonyms> (2,214)
N/A

>  <Target> (2,214)
Histamine Receptor

>  <Form> (2,214)
Diphosphate

>  <URL> (2,214)
http://www.selleckchem.com/products/histamine-phosphate.html

>  <CAS Number> (2,214)
51-74-1

>  <ALogP> (2,214)
-1.651

>  <HBA_Count> (2,214)
1

>  <HBD_Count> (2,214)
2

>  <Num_RotatableBonds> (2,214)
2

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/05111810222D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 C   0  0  2  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    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5000    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
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,215)
2215

>  <Formula> (2,215)
C5H6Na2O5

>  <MolWeight> (2,215)
192.07768

>  <Item Name> (2,215)
Disodium (R)-2-Hydroxyglutarate

>  <Catalog Number> (2,215)
S7873

>  <Synonyms> (2,215)
N/A

>  <Target> (2,215)
Others

>  <Form> (2,215)
disodium salt

>  <URL> (2,215)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

>  <CAS Number> (2,215)
103404-90-6

>  <ALogP> (2,215)
-0.509

>  <HBA_Count> (2,215)
4

>  <HBD_Count> (2,215)
1

>  <Num_RotatableBonds> (2,215)
6

$$$$
CHS828 (GMX1777).cdx
csChFnd80/05111810222D

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 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,216)
2216

>  <Formula> (2,216)
C19H22ClN5O

>  <MolWeight> (2,216)
371.86388

>  <Item Name> (2,216)
GMX1778 (CHS828)

>  <Catalog Number> (2,216)
S8117

>  <Synonyms> (2,216)
N/A

>  <Target> (2,216)
NAMPT

>  <Form> (2,216)
Free Base

>  <URL> (2,216)
http://www.selleckchem.com/products/gmx1778-chs828.html

>  <CAS Number> (2,216)
200484-11-3

>  <ALogP> (2,216)
3.84

>  <HBA_Count> (2,216)
3

>  <HBD_Count> (2,216)
2

>  <Num_RotatableBonds> (2,216)
11

$$$$
VTX-2337.cdx
csChFnd80/05111810222D

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    4.6322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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TLR

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AZD3759.cdx
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http://www.selleckchem.com/products/azd3759.html

>  <CAS Number> (2,228)
1626387-80-1

>  <ALogP> (2,228)
4.635

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5

>  <HBD_Count> (2,228)
1

>  <Num_RotatableBonds> (2,228)
5

$$$$
Resiquimod.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,229)
2229

>  <Formula> (2,229)
C17H22N4O2

>  <MolWeight> (2,229)
314.38218

>  <Item Name> (2,229)
Resiquimod

>  <Catalog Number> (2,229)
S8133

>  <Synonyms> (2,229)
R-848

>  <Target> (2,229)
TLR

>  <Form> (2,229)
Free Base

>  <URL> (2,229)
http://www.selleckchem.com/products/resiquimod.html

>  <CAS Number> (2,229)
144875-48-9

>  <ALogP> (2,229)
1.919

>  <HBA_Count> (2,229)
3

>  <HBD_Count> (2,229)
1

>  <Num_RotatableBonds> (2,229)
5

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/05111810222D

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M  END
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2230

>  <Formula> (2,230)
C13H14N6O

>  <MolWeight> (2,230)
270.28986

>  <Item Name> (2,230)
Voxtalisib (XL765, SAR245409)

>  <Catalog Number> (2,230)
S7646

>  <Synonyms> (2,230)
N/A

>  <Target> (2,230)
PI3K

>  <Form> (2,230)
Free Base

>  <URL> (2,230)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

>  <CAS Number> (2,230)
934493-76-2

>  <ALogP> (2,230)
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4

>  <HBD_Count> (2,230)
2

>  <Num_RotatableBonds> (2,230)
2

$$$$
Mitomycin C.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,231)
2231

>  <Formula> (2,231)
C15H18N4O5

>  <MolWeight> (2,231)
334.32722

>  <Item Name> (2,231)
Mitomycin C

>  <Catalog Number> (2,231)
S8146

>  <Synonyms> (2,231)
N/A
N/A
N/A

>  <Target> (2,231)
DNA/RNA Synthesis

>  <Form> (2,231)
Free Base

>  <URL> (2,231)
http://www.selleckchem.com/products/mitomycin-c.html

>  <CAS Number> (2,231)
50-07-7

>  <ALogP> (2,231)
-1.547

>  <HBA_Count> (2,231)
5

>  <HBD_Count> (2,231)
3

>  <Num_RotatableBonds> (2,231)
4

$$$$
PS-1145.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,232)
2232

>  <Formula> (2,232)
C17H11ClN4O

>  <MolWeight> (2,232)
322.74844

>  <Item Name> (2,232)
PS-1145

>  <Catalog Number> (2,232)
S7691

>  <Synonyms> (2,232)
N/A

>  <Target> (2,232)
I¦ÊB/IKK

>  <Form> (2,232)
Free base

>  <URL> (2,232)
http://www.selleckchem.com/products/ps-1145.html

>  <CAS Number> (2,232)
431898-65-6

>  <ALogP> (2,232)
2.471

>  <HBA_Count> (2,232)
3

>  <HBD_Count> (2,232)
2

>  <Num_RotatableBonds> (2,232)
2

$$$$
NVP-TNKS656.cdx
csChFnd80/05111810222D

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M  END
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>  <Item Name> (2,242)
SGC707

>  <Catalog Number> (2,242)
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>  <Synonyms> (2,242)
N/A

>  <Target> (2,242)
Histone Methyltransferase

>  <Form> (2,242)
Free Base

>  <URL> (2,242)
http://www.selleckchem.com/products/sgc707.html

>  <CAS Number> (2,242)
1687736-54-4

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$$$$
GNF-7.cdx
csChFnd80/05111810222D

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M  END
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2243

>  <Formula> (2,243)
C28H24F3N7O2

>  <MolWeight> (2,243)
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GNF-7

>  <Catalog Number> (2,243)
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>  <Synonyms> (2,243)
N/A

>  <Target> (2,243)
Bcr-Abl

>  <Form> (2,243)
Free Base

>  <URL> (2,243)
http://www.selleckchem.com/products/gnf-7.html

>  <CAS Number> (2,243)
839706-07-9

>  <ALogP> (2,243)
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$$$$
NSC59984.cdx
csChFnd80/05111810222D

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2244

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NSC59984

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N/A

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p53

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Free Base

>  <URL> (2,244)
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803647-40-7

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1.083

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3

$$$$
Cucurbitacin B.cdx
csChFnd80/05111810222D

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2245

>  <Formula> (2,245)
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>  <Item Name> (2,245)
Cucurbitacin B

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Microtubule Associated

>  <Form> (2,245)
Free Base

>  <URL> (2,245)
http://www.selleckchem.com/products/cucurbitacin-b.html

>  <CAS Number> (2,245)
6199-67-3

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$$$$
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csChFnd80/05111810222D

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Caspase

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CFTR

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$$$$
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ROCK

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$$$$
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$$$$
Mirin.cdx
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2250

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Mirin

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S8096

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N/A

>  <Target> (2,250)
ATM/ATR

>  <Form> (2,250)
Free Base

>  <URL> (2,250)
http://www.selleckchem.com/products/mirin.html

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1198097-97-0

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$$$$
GSK2879552.cdx
csChFnd80/05111810222D

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C23H30Cl2N2O2

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GSK2879552 2HCl

>  <Catalog Number> (2,251)
S7796

>  <Synonyms> (2,251)
N/A

>  <Target> (2,251)
Histone Demethylase

>  <Form> (2,251)
Dihydrochloride

>  <URL> (2,251)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

>  <CAS Number> (2,251)
1401966-69-5

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$$$$
SCH58261.cdx
csChFnd80/05111810222D

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>  <Item Name> (2,252)
SCH58261

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N/A

>  <Target> (2,252)
Adenosine Receptor

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Free Base

>  <URL> (2,252)
http://www.selleckchem.com/products/sch58261.html

>  <CAS Number> (2,252)
160098-96-4

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$$$$
Q-VD-OPh.cdx
csChFnd80/05111810222D

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>  <Synonyms> (2,253)
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Caspase

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Free Base

>  <URL> (2,253)
http://www.selleckchem.com/products/q-vd-oph.html

>  <CAS Number> (2,253)
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$$$$
Daprodustat (GSK1278863).cdx
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HIF

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$$$$
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Histone Methyltransferase

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CC-223.cdx
csChFnd80/05111810222D

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mTOR

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$$$$
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csChFnd80/05111810222D

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$$$$
BEC Hydrochloride.cdx
csChFnd80/05111810222D

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BEC Hydrochloride

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S7929

>  <Synonyms> (2,258)
N/A

>  <Target> (2,258)
Others

>  <Form> (2,258)
hydrochloride salt

>  <URL> (2,258)
http://www.selleckchem.com/products/bec-hydrochloride.html

>  <CAS Number> (2,258)
222638-67-7

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$$$$
AZD3965.cdx
csChFnd80/05111810222D

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>  <Item Name> (2,259)
AZD3965

>  <Catalog Number> (2,259)
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>  <Synonyms> (2,259)
N/A

>  <Target> (2,259)
Others

>  <Form> (2,259)
Free Base

>  <URL> (2,259)
http://www.selleckchem.com/products/azd3965.html

>  <CAS Number> (2,259)
1448671-31-5

>  <ALogP> (2,259)
2.066

>  <HBA_Count> (2,259)
5

>  <HBD_Count> (2,259)
1

>  <Num_RotatableBonds> (2,259)
5

$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/05111810222D

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2260

>  <Formula> (2,260)
C29H33NO5

>  <MolWeight> (2,260)
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>  <Item Name> (2,260)
PD-1/PD-L1 inhibitor 1

>  <Catalog Number> (2,260)
S7911

>  <Synonyms> (2,260)
N/A

>  <Target> (2,260)
PD-1/PD-L1

>  <Form> (2,260)
Free Base

>  <URL> (2,260)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-1.html

>  <CAS Number> (2,260)
1675201-83-8

>  <ALogP> (2,260)
2.941

>  <HBA_Count> (2,260)
4

>  <HBD_Count> (2,260)
0

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9

$$$$
LJH685.cdx
csChFnd80/05111810222D

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>  <Formula> (2,261)
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>  <Synonyms> (2,261)
N/A

>  <Target> (2,261)
S6 Kinase

>  <Form> (2,261)
Free Base

>  <URL> (2,261)
http://www.selleckchem.com/products/ljh685.html

>  <CAS Number> (2,261)
1627710-50-2

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3

$$$$
GSK2141795.cdx
csChFnd80/05111810222D

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GSK795

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Akt

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Free Base

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Wnt agonist 1 HCl.cdx
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>  <Target> (2,263)
Wnt/beta-catenin

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$$$$
MCC950.cdx
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ON123300.cdx
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EPZ011989.cdx
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JAK

>  <Form> (2,273)
maleate

>  <URL> (2,273)
http://www.selleckchem.com/products/oclacitinib-maleate.html

>  <CAS Number> (2,273)
1640292-55-2

>  <ALogP> (2,273)
1.758

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6

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7

$$$$
WZB117.cdx
csChFnd80/05111810222D

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WZB117

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S7927

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N/A

>  <Target> (2,274)
GLUT1

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Free Base

>  <URL> (2,274)
http://www.selleckchem.com/products/wzb117.html

>  <CAS Number> (2,274)
1223397-11-2

>  <ALogP> (2,274)
4.415

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4

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2

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6

$$$$
ICI-118551(ICI-118,551).cdx
csChFnd80/05111810222D

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2275

>  <Formula> (2,275)
C17H28ClNO2

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313.86272

>  <Item Name> (2,275)
ICI-118551(ICI-118,551) hydrochloride

>  <Catalog Number> (2,275)
S8114

>  <Synonyms> (2,275)
ICI-118,551

>  <Target> (2,275)
Adrenergic Receptor

>  <Form> (2,275)
Hydrochloride

>  <URL> (2,275)
http://www.selleckchem.com/products/ici-118551-ici-118-551.html

>  <CAS Number> (2,275)
1217094-53-5

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3.934

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1

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2

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6

$$$$
MLN2480.cdx
csChFnd80/05111810222D

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2276

>  <Formula> (2,276)
C17H12Cl2F3N7O2S

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506.2890896

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BIIB-024

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Raf

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Free Base

>  <URL> (2,276)
http://www.selleckchem.com/products/mln2480.html

>  <CAS Number> (2,276)
1096708-71-2

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6

$$$$
PF-CBP1.cdx
csChFnd80/05111810222D

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C29H37ClN4O3

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>  <Item Name> (2,277)
PF-CBP1 HCL

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>  <Synonyms> (2,277)
N/A

>  <Target> (2,277)
Epigenetic Reader Domain

>  <Form> (2,277)
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>  <URL> (2,277)
http://www.selleckchem.com/products/pf-cbp1.html

>  <ALogP> (2,277)
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$$$$
Acalabrutinib.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,278)
2278

>  <Formula> (2,278)
C26H23N7O2

>  <MolWeight> (2,278)
465.50652

>  <Item Name> (2,278)
Acalabrutinib (ACP-196)

>  <Catalog Number> (2,278)
S8116

>  <Synonyms> (2,278)
N/A

>  <Target> (2,278)
BTK

>  <Form> (2,278)
Free Base

>  <URL> (2,278)
http://www.selleckchem.com/products/acalabrutinib.html

>  <CAS Number> (2,278)
1420477-60-6

>  <ALogP> (2,278)
2.699

>  <HBA_Count> (2,278)
5

>  <HBD_Count> (2,278)
2

>  <Num_RotatableBonds> (2,278)
5

$$$$
LTX-315.cdx
csChFnd80/05111810222D

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102103  2  0  0  0  0
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104105  2  0  0  0  0
105 95  1  0  0  0  0
M  END
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2279

>  <Formula> (2,279)
C78H106N18O9

>  <MolWeight> (2,279)
1439.79144

>  <Item Name> (2,279)
LTX-315

>  <Catalog Number> (2,279)
S8199

>  <Synonyms> (2,279)
Oncopore

>  <Target> (2,279)
Others

>  <Form> (2,279)
Free Base

>  <URL> (2,279)
http://www.selleckchem.com/products/ltx-315.html

>  <CAS Number> (2,279)
1345407-05-7

>  <ALogP> (2,279)
3.102

>  <HBA_Count> (2,279)
9

>  <HBD_Count> (2,279)
18

>  <Num_RotatableBonds> (2,279)
46

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/05111810222D

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    5.3520    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,280)
2280

>  <Formula> (2,280)
C22H28N4O2

>  <MolWeight> (2,280)
380.48332

>  <Item Name> (2,280)
GSK591 (EPZ015866,GSK3203591)

>  <Catalog Number> (2,280)
S8111

>  <Synonyms> (2,280)
EPZ015866, GSK3203591

>  <Target> (2,280)
Histone Methyltransferase

>  <Form> (2,280)
Free Base

>  <URL> (2,280)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

>  <CAS Number> (2,280)
1616391-87-7

>  <ALogP> (2,280)
2.467

>  <HBA_Count> (2,280)
2

>  <HBD_Count> (2,280)
3

>  <Num_RotatableBonds> (2,280)
7

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,281)
2281

>  <Formula> (2,281)
C28H22ClF3N6O3

>  <MolWeight> (2,281)
582.9608896

>  <Item Name> (2,281)
Ivosidenib(AG-120)

>  <Catalog Number> (2,281)
S8206

>  <Synonyms> (2,281)
N/A

>  <Target> (2,281)
Dehydrogenase

>  <Form> (2,281)
Free Base

>  <URL> (2,281)
http://www.selleckchem.com/products/ag-120-Ivosidenib.html

>  <CAS Number> (2,281)
1448347-49-6

>  <ALogP> (2,281)
3.004

>  <HBA_Count> (2,281)
5

>  <HBD_Count> (2,281)
1

>  <Num_RotatableBonds> (2,281)
7

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/05111810222D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,282)
2282

>  <Formula> (2,282)
C21H20F7N3O4S

>  <MolWeight> (2,282)
543.4550224

>  <Item Name> (2,282)
Bitopertin (RG1678,RO-4917838)

>  <Catalog Number> (2,282)
S8219

>  <Synonyms> (2,282)
RG1678, RO-4917838

>  <Target> (2,282)
GlyT

>  <Form> (2,282)
Free Base

>  <URL> (2,282)
http://www.selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

>  <CAS Number> (2,282)
845614-11-1

>  <ALogP> (2,282)
4.304

>  <HBA_Count> (2,282)
5

>  <HBD_Count> (2,282)
0

>  <Num_RotatableBonds> (2,282)
7

$$$$
Halofuginone.cdx
csChFnd80/05111810222D

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Halofuginone

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>  <Synonyms> (2,283)
N/A

>  <Target> (2,283)
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http://www.selleckchem.com/products/halofuginone.html

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55837-20-2

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C18H22FN3O3

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AS1842856

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N/A

>  <Target> (2,284)
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Free Base

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http://www.selleckchem.com/products/as1842856.html

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836620-48-5

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$$$$
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csChFnd80/05111810222D

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>  <Formula> (2,285)
C23H25ClN2O

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>  <Item Name> (2,285)
HLCL-61 hydrochloride

>  <Catalog Number> (2,285)
S8209

>  <Synonyms> (2,285)
HLCL61

>  <Target> (2,285)
Histone Methyltransferase

>  <Form> (2,285)
Hydrochloride

>  <URL> (2,285)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

>  <CAS Number> (2,285)
1158279-20-9

>  <ALogP> (2,285)
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$$$$
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GSK602

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$$$$
PIK-III.cdx
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PRT318

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hydrochloride salt

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S1P Receptor

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ETC-1002.cdx
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csChFnd80/05111810222D

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Acetazolamide.cdx
csChFnd80/05111810222D

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M  END
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>  <Formula> (2,300)
C4H6N4O3S2

>  <MolWeight> (2,300)
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>  <Item Name> (2,300)
Acetazolamide

>  <Catalog Number> (2,300)
S4506

>  <Synonyms> (2,300)
Diamox

>  <Target> (2,300)
Carbonic Anhydrase

>  <Form> (2,300)
Free Base

>  <URL> (2,300)
http://www.selleckchem.com/products/acetazolamide.html

>  <CAS Number> (2,300)
59-66-5

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$$$$
2,2,2-Tribromoethanol.cdx
csChFnd80/05111810222D

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2,2,2-Tribromoethanol

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S4508

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TBE, Tribromoethanol

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75-80-9

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1

$$$$
17-Hydroxyprogesterone.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,302)
2302

>  <Formula> (2,302)
C21H30O3

>  <MolWeight> (2,302)
330.4611

>  <Item Name> (2,302)
17-Hydroxyprogesterone

>  <Catalog Number> (2,302)
S4507

>  <Synonyms> (2,302)
N/A

>  <Target> (2,302)
Estrogen/progestogen Receptor

>  <Form> (2,302)
Free Base

>  <URL> (2,302)
http://www.selleckchem.com/products/17-hydroxyprogesterone.html

>  <CAS Number> (2,302)
68-96-2

>  <ALogP> (2,302)
3.124

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2

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0

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1

$$$$
Pluripotin (SC1).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,303)
2303

>  <Formula> (2,303)
C27H25F3N8O2

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Pluripotin (SC1)

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>  <Synonyms> (2,303)
N/A

>  <Target> (2,303)
ERK

>  <Form> (2,303)
Free Base

>  <URL> (2,303)
http://www.selleckchem.com/products/pluripotin-sc1.html

>  <CAS Number> (2,303)
839707-37-8

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4.789

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2

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6

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/05111810222D

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2304

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>  <MolWeight> (2,304)
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AG-221 (Enasidenib)

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N/A

>  <Target> (2,304)
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>  <Form> (2,304)
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>  <URL> (2,304)
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>  <CAS Number> (2,304)
1446502-11-9

>  <ALogP> (2,304)
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8

$$$$
SB366791.cdx
csChFnd80/05111810222D

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http://www.selleckchem.com/products/plx7904.html

>  <CAS Number> (2,308)
1393465-84-3

>  <ALogP> (2,308)
2.291

>  <HBA_Count> (2,308)
6

>  <HBD_Count> (2,308)
2

>  <Num_RotatableBonds> (2,308)
8

$$$$
Chloroxylenol.cdx
csChFnd80/05111810222D

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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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    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,309)
2309

>  <Formula> (2,309)
C8H9ClO

>  <MolWeight> (2,309)
156.60946

>  <Item Name> (2,309)
Chloroxylenol

>  <Catalog Number> (2,309)
S4518

>  <Synonyms> (2,309)
N/A

>  <Target> (2,309)
Antifection

>  <Form> (2,309)
Free Base

>  <URL> (2,309)
http://www.selleckchem.com/products/chloroxylenol.html

>  <CAS Number> (2,309)
88-04-0

>  <ALogP> (2,309)
3.224

>  <HBA_Count> (2,309)
0

>  <HBD_Count> (2,309)
1

>  <Num_RotatableBonds> (2,309)
0

$$$$
Cefotaxime sodium.cdx
csChFnd80/05111810222D

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    9.7458    4.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    5.6329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,310)
2310

>  <Formula> (2,310)
C16H16N5NaO7S2

>  <MolWeight> (2,310)
477.44731

>  <Item Name> (2,310)
Cefotaxime sodium

>  <Catalog Number> (2,310)
S4517

>  <Synonyms> (2,310)
N/A

>  <Target> (2,310)
Antifection

>  <Form> (2,310)
Sodium Salt

>  <URL> (2,310)
http://www.selleckchem.com/products/cefotaxime-sodium.html

>  <CAS Number> (2,310)
64485-93-4

>  <ALogP> (2,310)
-2.384

>  <HBA_Count> (2,310)
7

>  <HBD_Count> (2,310)
2

>  <Num_RotatableBonds> (2,310)
8

$$$$
6-Benzylaminopurine.cdx
csChFnd80/05111810222D

 17 19  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
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M  END
>  <Mol_ID> (2,311)
2311

>  <Formula> (2,311)
C12H11N5

>  <MolWeight> (2,311)
225.24924

>  <Item Name> (2,311)
6-Benzylaminopurine

>  <Catalog Number> (2,311)
S4511

>  <Synonyms> (2,311)
N/A

>  <Target> (2,311)
Others

>  <Form> (2,311)
Free Base

>  <URL> (2,311)
http://www.selleckchem.com/products/6-benzylaminopurine.html

>  <CAS Number> (2,311)
1214-39-7

>  <ALogP> (2,311)
1.693

>  <HBA_Count> (2,311)
3

>  <HBD_Count> (2,311)
2

>  <Num_RotatableBonds> (2,311)
3

$$$$
4-Aminobenzoic acid.cdx
csChFnd80/05111810222D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,312)
2312

>  <Formula> (2,312)
C7H7NO2

>  <MolWeight> (2,312)
137.13598

>  <Item Name> (2,312)
4-Aminobenzoic acid

>  <Catalog Number> (2,312)
S4510

>  <Synonyms> (2,312)
para-Aminobenzoic acid

>  <Target> (2,312)
Others

>  <Form> (2,312)
Free Base

>  <URL> (2,312)
http://www.selleckchem.com/products/4-aminobenzoic-acid.html

>  <CAS Number> (2,312)
150-13-0

>  <ALogP> (2,312)
0.713

>  <HBA_Count> (2,312)
1

>  <HBD_Count> (2,312)
1

>  <Num_RotatableBonds> (2,312)
1

$$$$
Fenofibric acid.cdx
csChFnd80/05111810222D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,313)
2313

>  <Formula> (2,313)
C17H15ClO4

>  <MolWeight> (2,313)
318.7516

>  <Item Name> (2,313)
Fenofibric acid

>  <Catalog Number> (2,313)
S4527

>  <Synonyms> (2,313)
NSC 281318, Trilipix, FNF acid

>  <Form> (2,313)
Free Base

>  <URL> (2,313)
http://www.selleckchem.com/products/fenofibric-acid.html

>  <CAS Number> (2,313)
42017-89-0

>  <ALogP> (2,313)
4.159

>  <HBA_Count> (2,313)
3

>  <HBD_Count> (2,313)
0

>  <Num_RotatableBonds> (2,313)
5

$$$$
Fenbufen.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,314)
2314

>  <Formula> (2,314)
C16H14O3

>  <MolWeight> (2,314)
254.28056

>  <Item Name> (2,314)
Fenbufen

>  <Catalog Number> (2,314)
S4526

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Lederfen, CL-82204

>  <Target> (2,314)
COX

>  <Form> (2,314)
Free Base

>  <URL> (2,314)
http://www.selleckchem.com/products/fenbufen.html

>  <CAS Number> (2,314)
36330-85-5

>  <ALogP> (2,314)
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5

$$$$
C-DIM12.cdx
csChFnd80/05111810222D

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2315

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C23H17ClN2

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356.84748

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C-DIM12

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S8097

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N/A

>  <Target> (2,315)
Immunology & Inflammation 

>  <Form> (2,315)
Free Base

>  <URL> (2,315)
http://www.selleckchem.com/products/c-dim12.html

>  <CAS Number> (2,315)
178946-89-9

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6.339

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0

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3

$$$$
Dihydrostreptomycin sulfate.cdx
csChFnd80/05111810222D

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>  <Item Name> (2,316)
Dihydrostreptomycin sulfate

>  <Catalog Number> (2,316)
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>  <Synonyms> (2,316)
N/A

>  <Target> (2,316)
Antifection

>  <Form> (2,316)
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>  <URL> (2,316)
http://www.selleckchem.com/products/dihydrostreptomycin-sulfate.html

>  <CAS Number> (2,316)
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>  <ALogP> (2,316)
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$$$$
i-Inositol.cdx
csChFnd80/05111810222D

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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  1  0  0  0
  5  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  4 12  1  6  0  0  0
M  END
>  <Mol_ID> (2,317)
2317

>  <Formula> (2,317)
C6H12O6

>  <MolWeight> (2,317)
180.15588

>  <Item Name> (2,317)
i-Inositol

>  <Catalog Number> (2,317)
S4530

>  <Synonyms> (2,317)
myo-inositol

>  <Target> (2,317)
Others

>  <Form> (2,317)
Free Base

>  <URL> (2,317)
http://www.selleckchem.com/products/i-inositol.html

>  <CAS Number> (2,317)
87-89-8

>  <ALogP> (2,317)
-3.065

>  <HBA_Count> (2,317)
0

>  <HBD_Count> (2,317)
6

>  <Num_RotatableBonds> (2,317)
0

$$$$
Furazolidone.cdx
csChFnd80/05111810222D

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    5.9282    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6696    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742    4.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1836    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4906    3.0085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    4.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5638    2.9338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2473    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0528    1.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536    4.0081    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0317    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9819    2.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,318)
2318

>  <Formula> (2,318)
C8H7N3O5

>  <MolWeight> (2,318)
225.15828

>  <Item Name> (2,318)
Furazolidone

>  <Catalog Number> (2,318)
S4528

>  <Synonyms> (2,318)
N/A

>  <Target> (2,318)
Others

>  <Form> (2,318)
Free Base

>  <URL> (2,318)
http://www.selleckchem.com/products/furazolidone.html

>  <CAS Number> (2,318)
67-45-8

>  <ALogP> (2,318)
1.1

>  <HBA_Count> (2,318)
4

>  <HBD_Count> (2,318)
0

>  <Num_RotatableBonds> (2,318)
3

$$$$
Citric acid trilithium salt tetrahydrate.cdx
csChFnd80/05111810222D

 20 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Li  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3113   28.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.7279   18.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,319)
2319

>  <Formula> (2,319)
C6H13Li3O11

>  <MolWeight> (2,319)
281.98382

>  <Item Name> (2,319)
Citric acid trilithium salt tetrahydrate

>  <Catalog Number> (2,319)
S4519

>  <Synonyms> (2,319)
Trilithium citrate tetrahydrate, Lithium citrate tribasic tetrahydrate

>  <Target> (2,319)
Others

>  <Form> (2,319)
Free Base

>  <URL> (2,319)
http://www.selleckchem.com/products/citric-acid-trilithium-salt-tetrahydrate.html

>  <CAS Number> (2,319)
6080-58-6

>  <ALogP> (2,319)
-1.875

>  <HBA_Count> (2,319)
6

>  <HBD_Count> (2,319)
0

>  <Num_RotatableBonds> (2,319)
8

$$$$
4-Aminoantipyrine.cdx
csChFnd80/05111810222D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4537    4.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4537    2.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    5.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    5.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    6.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1457    6.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    7.5039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    7.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  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  1  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
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  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,320)
2320

>  <Formula> (2,320)
C11H13N3O

>  <MolWeight> (2,320)
203.24042

>  <Item Name> (2,320)
4-Aminoantipyrine

>  <Catalog Number> (2,320)
S4509

>  <Synonyms> (2,320)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoant

>  <Target> (2,320)
Orhers

>  <Form> (2,320)
Free Base

>  <URL> (2,320)
http://www.selleckchem.com/products/4-aminoantipyrine.html

>  <CAS Number> (2,320)
83-07-8

>  <ALogP> (2,320)
0.021

>  <HBA_Count> (2,320)
1

>  <HBD_Count> (2,320)
1

>  <Num_RotatableBonds> (2,320)
1

$$$$
Ethylparaben.cdx
csChFnd80/05111810222D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,321)
2321

>  <Formula> (2,321)
C9H10O3

>  <MolWeight> (2,321)
166.1739

>  <Item Name> (2,321)
Ethylparaben

>  <Catalog Number> (2,321)
S4525

>  <Synonyms> (2,321)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (2,321)
Antifection

>  <Form> (2,321)
Free Base

>  <URL> (2,321)
http://www.selleckchem.com/products/ethylparaben.html

>  <CAS Number> (2,321)
120-47-8

>  <ALogP> (2,321)
1.792

>  <HBA_Count> (2,321)
2

>  <HBD_Count> (2,321)
1

>  <Num_RotatableBonds> (2,321)
3

$$$$
Iopamidol.cdx
csChFnd80/05111810222D

 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
    9.6997    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2001    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6997    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6997    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    9.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5496    7.0000    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  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
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  4 10  2  0  0  0  0
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 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 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> (2,322)
2322

>  <Formula> (2,322)
C17H22I3N3O8

>  <MolWeight> (2,322)
777.08529

>  <Item Name> (2,322)
Iopamidol

>  <Catalog Number> (2,322)
S4532

>  <Synonyms> (2,322)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (2,322)
Others

>  <Form> (2,322)
Free Base

>  <URL> (2,322)
http://www.selleckchem.com/products/iopamidol.html

>  <CAS Number> (2,322)
60166-93-0

>  <ALogP> (2,322)
-1.187

>  <HBA_Count> (2,322)
3

>  <HBD_Count> (2,322)
8

>  <Num_RotatableBonds> (2,322)
10

$$$$
Nitrofurantoin.cdx
csChFnd80/05111810222D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6116    2.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    3.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    4.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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2323

>  <Formula> (2,323)
C8H6N4O5

>  <MolWeight> (2,323)
238.15704

>  <Item Name> (2,323)
Nitrofurantoin

>  <Catalog Number> (2,323)
S4536

>  <Synonyms> (2,323)
Macrodantin, Furadantine, Furadonine

>  <Target> (2,323)
Antifection

>  <Form> (2,323)
Free Base

>  <URL> (2,323)
http://www.selleckchem.com/products/nitrofurantoin.html

>  <CAS Number> (2,323)
67-20-9

>  <ALogP> (2,323)
0.105

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>  <HBD_Count> (2,323)
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3

$$$$
SBI-0640756.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,324)
2324

>  <Formula> (2,324)
C23H14ClFN2O2

>  <MolWeight> (2,324)
404.8208632

>  <Item Name> (2,324)
SBI-0640756

>  <Catalog Number> (2,324)
S8181

>  <Synonyms> (2,324)
N/A

>  <Target> (2,324)
Others

>  <Form> (2,324)
Free Base

>  <URL> (2,324)
http://www.selleckchem.com/products/sbi-0640756.html

>  <CAS Number> (2,324)
N/A

>  <ALogP> (2,324)
4.273

>  <HBA_Count> (2,324)
3

>  <HBD_Count> (2,324)
1

>  <Num_RotatableBonds> (2,324)
4

$$$$
Dehydroacetic acid.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,325)
2325

>  <Formula> (2,325)
C8H8O4

>  <MolWeight> (2,325)
168.14672

>  <Item Name> (2,325)
Dehydroacetic acid

>  <Catalog Number> (2,325)
S4522

>  <Synonyms> (2,325)
Biocide 470F, Methylacetopyronone

>  <Target> (2,325)
Antifection

>  <Form> (2,325)
Free Base

>  <URL> (2,325)
http://www.selleckchem.com/products/dehydroacetic-acid.html

>  <CAS Number> (2,325)
520-45-6

>  <ALogP> (2,325)
-0.014

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4

>  <HBD_Count> (2,325)
0

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1

$$$$
DEET.cdx
csChFnd80/05111810222D

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2326

>  <Formula> (2,326)
C12H17NO

>  <MolWeight> (2,326)
191.26948

>  <Item Name> (2,326)
DEET

>  <Catalog Number> (2,326)
S4521

>  <Synonyms> (2,326)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (2,326)
Antifection

>  <Form> (2,326)
Free Base

>  <URL> (2,326)
http://www.selleckchem.com/products/deet.html

>  <CAS Number> (2,326)
134-62-3

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2.427

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1

>  <HBD_Count> (2,326)
0

>  <Num_RotatableBonds> (2,326)
3

$$$$
Acetylleucine.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,327)
2327

>  <Formula> (2,327)
C8H15NO3

>  <MolWeight> (2,327)
173.2096

>  <Item Name> (2,327)
Acetylleucine

>  <Catalog Number> (2,327)
S4514

>  <Synonyms> (2,327)
N-acetyl-L-leucine

>  <Target> (2,327)
Others

>  <Form> (2,327)
Free Base

>  <URL> (2,327)
http://www.selleckchem.com/products/acetylleucine.html

>  <CAS Number> (2,327)
99-15-0

>  <ALogP> (2,327)
0.571

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2

>  <HBD_Count> (2,327)
1

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4

$$$$
Aceglutamide.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,328)
2328

>  <Formula> (2,328)
C7H12N2O4

>  <MolWeight> (2,328)
188.18118

>  <Item Name> (2,328)
Aceglutamide

>  <Catalog Number> (2,328)
S4512

>  <Synonyms> (2,328)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (2,328)
Others

>  <Form> (2,328)
Free Base

>  <URL> (2,328)
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>  <CAS Number> (2,328)
2490-97-3

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5

$$$$
Bucetin.cdx
csChFnd80/05111810222D

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2329

>  <Formula> (2,329)
C12H17NO3

>  <MolWeight> (2,329)
223.26828

>  <Item Name> (2,329)
Bucetin

>  <Catalog Number> (2,329)
S4554

>  <Synonyms> (2,329)
N/A

>  <Target> (2,329)
Others

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Free Base

>  <URL> (2,329)
http://www.selleckchem.com/products/bucetin.html

>  <CAS Number> (2,329)
1083-57-4

>  <ALogP> (2,329)
1.236

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2

>  <HBD_Count> (2,329)
2

>  <Num_RotatableBonds> (2,329)
5

$$$$
Bithionol.cdx
csChFnd80/05111810222D

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    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3604    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> (2,330)
2330

>  <Formula> (2,330)
C12H6Cl4O2S

>  <MolWeight> (2,330)
356.05184

>  <Item Name> (2,330)
Bithionol

>  <Catalog Number> (2,330)
S4552

>  <Synonyms> (2,330)
Actamer

>  <Target> (2,330)
cAMP

>  <Form> (2,330)
Free Base

>  <URL> (2,330)
http://www.selleckchem.com/products/bithionol.html

>  <CAS Number> (2,330)
97-18-7

>  <ALogP> (2,330)
6.122

>  <HBA_Count> (2,330)
0

>  <HBD_Count> (2,330)
2

>  <Num_RotatableBonds> (2,330)
2

$$$$
Resorcinol.cdx
csChFnd80/05111810222D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8468    0.0000    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,331)
2331

>  <Formula> (2,331)
C6H6O2

>  <MolWeight> (2,331)
110.11064

>  <Item Name> (2,331)
Resorcinol

>  <Catalog Number> (2,331)
S4579

>  <Synonyms> (2,331)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (2,331)
Antifection

>  <Form> (2,331)
Free Base

>  <URL> (2,331)
http://www.selleckchem.com/products/resorcinol.html

>  <CAS Number> (2,331)
108-46-3

>  <ALogP> (2,331)
1.346

>  <HBA_Count> (2,331)
0

>  <HBD_Count> (2,331)
2

>  <Num_RotatableBonds> (2,331)
0

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/05111810222D

  6  4  0  0  0  0  0  0  0  0999 V2000
    2.4247    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547    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
  1  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,332)
2332

>  <Formula> (2,332)
CH7ClN4

>  <MolWeight> (2,332)
110.54608

>  <Item Name> (2,332)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (2,332)
S4548

>  <Synonyms> (2,332)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (2,332)
Others

>  <Form> (2,332)
hydrochloride

>  <URL> (2,332)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (2,332)
1937-19-5

>  <ALogP> (2,332)
-1.098

>  <HBA_Count> (2,332)
0

>  <HBD_Count> (2,332)
3

>  <Num_RotatableBonds> (2,332)
1

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/05111810222D

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    3.6248    2.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3991    3.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.6914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    4.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4152    0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    2.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739    2.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,333)
2333

>  <Formula> (2,333)
C16H29N3O8

>  <MolWeight> (2,333)
391.41676

>  <Item Name> (2,333)
Diethylcarbamazine (citrate)

>  <Catalog Number> (2,333)
S4564

>  <Synonyms> (2,333)
N/A

>  <Target> (2,333)
Antifection

>  <Form> (2,333)
Free Base

>  <URL> (2,333)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

>  <CAS Number> (2,333)
1642-54-2

>  <ALogP> (2,333)
-3.918

>  <HBA_Count> (2,333)
4

>  <HBD_Count> (2,333)
0

>  <Num_RotatableBonds> (2,333)
7

$$$$
Danthron.cdx
csChFnd80/05111810222D

 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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 14 16  1  0  0  0  0
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 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,334)
2334

>  <Formula> (2,334)
C14H8O4

>  <MolWeight> (2,334)
240.21092

>  <Item Name> (2,334)
Danthron

>  <Catalog Number> (2,334)
S4561

>  <Synonyms> (2,334)
chrysazin, Antrapurol

>  <Target> (2,334)
Others

>  <Form> (2,334)
Free Base

>  <URL> (2,334)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (2,334)
117-10-2

>  <ALogP> (2,334)
2.324

>  <HBA_Count> (2,334)
2

>  <HBD_Count> (2,334)
2

>  <Num_RotatableBonds> (2,334)
0

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/05111810222D

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    7.2800    2.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0743    6.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0615    1.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,335)
2335

>  <Formula> (2,335)
C20H32ClNO

>  <MolWeight> (2,335)
337.92718

>  <Item Name> (2,335)
Trihexyphenidyl hydrochloride

>  <Catalog Number> (2,335)
S4542

>  <Synonyms> (2,335)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (2,335)
AChR

>  <Form> (2,335)
hydrochloride

>  <URL> (2,335)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

>  <CAS Number> (2,335)
52-49-3

>  <ALogP> (2,335)
4.799

>  <HBA_Count> (2,335)
0

>  <HBD_Count> (2,335)
0

>  <Num_RotatableBonds> (2,335)
5

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,336)
2336

>  <Formula> (2,336)
C14H24Cl2N2O3

>  <MolWeight> (2,336)
339.25796

>  <Item Name> (2,336)
Trimetazidine dihydrochloride

>  <Catalog Number> (2,336)
S4543

>  <Synonyms> (2,336)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (2,336)
Others

>  <Form> (2,336)
Dihydrochloride

>  <URL> (2,336)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

>  <CAS Number> (2,336)
13171-25-0

>  <ALogP> (2,336)
2.039

>  <HBA_Count> (2,336)
3

>  <HBD_Count> (2,336)
1

>  <Num_RotatableBonds> (2,336)
5

$$$$
Salicylic acid.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,337)
2337

>  <Formula> (2,337)
C7H6O3

>  <MolWeight> (2,337)
138.12074

>  <Item Name> (2,337)
Salicylic acid

>  <Catalog Number> (2,337)
S4539

>  <Synonyms> (2,337)
2-Hydroxybenzoic acid

>  <Target> (2,337)
COX

>  <Form> (2,337)
Free Base

>  <URL> (2,337)
http://www.selleckchem.com/products/salicylic-acid.html

>  <CAS Number> (2,337)
69-72-7

>  <ALogP> (2,337)
1.217

>  <HBA_Count> (2,337)
1

>  <HBD_Count> (2,337)
1

>  <Num_RotatableBonds> (2,337)
1

$$$$
BI-78D3.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,338)
2338

>  <Formula> (2,338)
C13H9N5O5S2

>  <MolWeight> (2,338)
379.37106

>  <Item Name> (2,338)
BI-78D3

>  <Catalog Number> (2,338)
S8201

>  <Synonyms> (2,338)
N/A

>  <Target> (2,338)
JNK

>  <Form> (2,338)
Free Base

>  <URL> (2,338)
http://www.selleckchem.com/products/bi-78d3.html

>  <CAS Number> (2,338)
883065-90-5

>  <ALogP> (2,338)
2.738

>  <HBA_Count> (2,338)
5

>  <HBD_Count> (2,338)
1

>  <Num_RotatableBonds> (2,338)
4

$$$$
FCCP.cdx
csChFnd80/05111810222D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,339)
2339

>  <Formula> (2,339)
C10H5F3N4O

>  <MolWeight> (2,339)
254.1681096

>  <Item Name> (2,339)
FCCP

>  <Catalog Number> (2,339)
S8276

>  <Synonyms> (2,339)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (2,339)
ATPase

>  <Form> (2,339)
Free Base

>  <URL> (2,339)
http://www.selleckchem.com/products/fccp.html

>  <CAS Number> (2,339)
370-86-5

>  <ALogP> (2,339)
3.924

>  <HBA_Count> (2,339)
2

>  <HBD_Count> (2,339)
1

>  <Num_RotatableBonds> (2,339)
4

$$$$
FPS-ZM1.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,340)
2340

>  <Formula> (2,340)
C20H22ClNO

>  <MolWeight> (2,340)
327.84778

>  <Item Name> (2,340)
FPS-ZM1

>  <Catalog Number> (2,340)
S8185

>  <Synonyms> (2,340)
N/A

>  <Target> (2,340)
Others

>  <Form> (2,340)
Free Base

>  <URL> (2,340)
http://www.selleckchem.com/products/fps-zm1.html

>  <CAS Number> (2,340)
945714-67-0

>  <ALogP> (2,340)
5.35

>  <HBA_Count> (2,340)
1

>  <HBD_Count> (2,340)
0

>  <Num_RotatableBonds> (2,340)
4

$$$$
PF-8380.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,341)
2341

>  <Formula> (2,341)
C22H21Cl2N3O5

>  <MolWeight> (2,341)
478.32524

>  <Item Name> (2,341)
PF-8380

>  <Catalog Number> (2,341)
S8218

>  <Synonyms> (2,341)
N/A

>  <Target> (2,341)
PDE

>  <Form> (2,341)
Free Base

>  <URL> (2,341)
http://www.selleckchem.com/products/pf-8380.html

>  <CAS Number> (2,341)
1144035-53-9

>  <ALogP> (2,341)
4.106

>  <HBA_Count> (2,341)
5

>  <HBD_Count> (2,341)
1

>  <Num_RotatableBonds> (2,341)
7

$$$$
Methylene Blue.cdx
csChFnd80/05111810222D

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 14 18  2  0  0  0  0
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 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,342)
2342

>  <Formula> (2,342)
C16H18ClN3S

>  <MolWeight> (2,342)
319.85222

>  <Item Name> (2,342)
Methylene Blue

>  <Catalog Number> (2,342)
S4535

>  <Synonyms> (2,342)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (2,342)
Others

>  <Form> (2,342)
Free Base

>  <URL> (2,342)
http://www.selleckchem.com/products/methylene-blue.html

>  <CAS Number> (2,342)
61-73-4

>  <ALogP> (2,342)
0.369

>  <HBA_Count> (2,342)
1

>  <HBD_Count> (2,342)
0

>  <Num_RotatableBonds> (2,342)
1

$$$$
APTSTAT3-9R.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,343)
2343

>  <Formula> (2,343)
C223H330N80O51

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APTSTAT3-9R

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S8197

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N/A

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STAT

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Free Base

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http://www.selleckchem.com/products/aptstat3-9r.html

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C223H330N80O51

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45

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74

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170

$$$$
Idramantone.cdx
csChFnd80/05111810222D

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C10H14O2

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Idramantone

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S4529

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Kemantane, 5-Hydroxy-2-adamantanone

>  <Target> (2,344)
Immunology & Inflammation related

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Free Base

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

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20098-14-0

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0

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0

$$$$
Eprodisate (disodium).cdx
csChFnd80/05111810222D

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>  <Synonyms> (2,349)
N/A

>  <Target> (2,349)
TNF-alpha

>  <Form> (2,349)
Free Base

>  <URL> (2,349)
http://www.selleckchem.com/products/gsk481.html

>  <CAS Number> (2,349)
1622849-58-4

>  <ALogP> (2,349)
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>  <HBD_Count> (2,349)
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4

$$$$
A-366.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,350)
2350

>  <Formula> (2,350)
C19H27N3O2

>  <MolWeight> (2,350)
329.43658

>  <Item Name> (2,350)
A-366

>  <Catalog Number> (2,350)
S7572

>  <Synonyms> (2,350)
N/A

>  <Target> (2,350)
Histone Methyltransferase

>  <Form> (2,350)
Free Base

>  <URL> (2,350)
http://www.selleckchem.com/products/a-366.html

>  <CAS Number> (2,350)
1527503-11-2

>  <ALogP> (2,350)
2.467

>  <HBA_Count> (2,350)
3

>  <HBD_Count> (2,350)
1

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6

$$$$
Carsalam.cdx
csChFnd80/05111810222D

 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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>  <Mol_ID> (2,351)
2351

>  <Formula> (2,351)
C8H5NO3

>  <MolWeight> (2,351)
163.1302

>  <Item Name> (2,351)
Carsalam

>  <Catalog Number> (2,351)
S4555

>  <Synonyms> (2,351)
Carbonylsalicylamide

>  <Target> (2,351)
Antifection

>  <Form> (2,351)
Free Base

>  <URL> (2,351)
http://www.selleckchem.com/products/carsalam.html

>  <CAS Number> (2,351)
2037-95-8

>  <ALogP> (2,351)
1.212

>  <HBA_Count> (2,351)
3

>  <HBD_Count> (2,351)
1

>  <Num_RotatableBonds> (2,351)
0

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,352)
2352

>  <Formula> (2,352)
C12H18O2

>  <MolWeight> (2,352)
194.27012

>  <Item Name> (2,352)
Hexylresorcinol

>  <Catalog Number> (2,352)
S4571

>  <Synonyms> (2,352)
4-Hexylresorcinol

>  <Target> (2,352)
Tyrosinase

>  <Form> (2,352)
Free Base

>  <URL> (2,352)
http://www.selleckchem.com/products/hexylresorcinol.html

>  <CAS Number> (2,352)
136-77-6

>  <ALogP> (2,352)
4.113

>  <HBA_Count> (2,352)
0

>  <HBD_Count> (2,352)
2

>  <Num_RotatableBonds> (2,352)
5

$$$$
S4569 Fluphenazine (dihydrochloride).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,353)
2353

>  <Formula> (2,353)
C22H28Cl2F3N3OS

>  <MolWeight> (2,353)
510.4434296

>  <Item Name> (2,353)
Fluphenazine (dihydrochloride)

>  <Catalog Number> (2,353)
S4569

>  <Synonyms> (2,353)
Prolixin

>  <Target> (2,353)
Dopamine Receptor

>  <Form> (2,353)
dihydrochloride

>  <URL> (2,353)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

>  <CAS Number> (2,353)
146-56-5

>  <ALogP> (2,353)
5.199

>  <HBA_Count> (2,353)
0

>  <HBD_Count> (2,353)
1

>  <Num_RotatableBonds> (2,353)
7

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,354)
2354

>  <Formula> (2,354)
C9H19NO4

>  <MolWeight> (2,354)
205.25146

>  <Item Name> (2,354)
DL-Panthenol

>  <Catalog Number> (2,354)
S4566

>  <Synonyms> (2,354)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (2,354)
Others

>  <Form> (2,354)
Free Base

>  <URL> (2,354)
http://www.selleckchem.com/products/dl-panthenol.html

>  <CAS Number> (2,354)
16485-10-2

>  <ALogP> (2,354)
-1.266

>  <HBA_Count> (2,354)
1

>  <HBD_Count> (2,354)
4

>  <Num_RotatableBonds> (2,354)
6

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,355)
2355

>  <Formula> (2,355)
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396.95104

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Diiodohydroxyquinoline

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S4565

>  <Synonyms> (2,355)
Iodoquinol

>  <Target> (2,355)
Antifection

>  <Form> (2,355)
Free Base

>  <URL> (2,355)
http://www.selleckchem.com/products/diiodohydroxyquinoline.html

>  <CAS Number> (2,355)
83-73-8

>  <ALogP> (2,355)
2.93

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0

$$$$
S4559 Cloxiquine.cdx
csChFnd80/05111810222D

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>  <Item Name> (2,356)
Cloxiquine

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S4559

>  <Synonyms> (2,356)
5-Chloro-8-quinolinol, Dermofungin|

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Antifection

>  <Form> (2,356)
Free Base

>  <URL> (2,356)
http://www.selleckchem.com/products/cloxiquine.html

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130-16-5

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0

$$$$
S4558 Citiolone.cdx
csChFnd80/05111810222D

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>  <Formula> (2,357)
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>  <MolWeight> (2,357)
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>  <Item Name> (2,357)
Citiolone

>  <Catalog Number> (2,357)
S4558

>  <Synonyms> (2,357)
N/A

>  <Target> (2,357)
Others

>  <Form> (2,357)
Free Base

>  <URL> (2,357)
http://www.selleckchem.com/products/citiolone.html

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1195-16-0

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-0.345

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$$$$
S4556 Carzenide.cdx
csChFnd80/05111810222D

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2358

>  <Formula> (2,358)
C7H7NO4S

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Carzenide

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S4556

>  <Synonyms> (2,358)
4-Sulfamoylbenzoic acid

>  <Target> (2,358)
Others

>  <Form> (2,358)
Free Base

>  <URL> (2,358)
http://www.selleckchem.com/products/carzenide.html

>  <CAS Number> (2,358)
138-41-0

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$$$$
S4553 Bronopol.cdx
csChFnd80/05111810222D

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M  END
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2359

>  <Formula> (2,359)
C3H6BrNO4

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Bronopol

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S4553

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N/A

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>  <Form> (2,359)
Free Base

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52-51-7

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$$$$
S4549 Antimonyl (potassium tartrate trihydrate).cdx
csChFnd80/05111810222D

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2360

>  <Formula> (2,360)
C8H10K2O15Sb2

>  <MolWeight> (2,360)
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>  <Item Name> (2,360)
Antimonyl (potassium tartrate trihydrate)

>  <Catalog Number> (2,360)
S4549

>  <Synonyms> (2,360)
Tartar emetic

>  <Target> (2,360)
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>  <Form> (2,360)
Free Base

>  <URL> (2,360)
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28300-74-5

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$$$$
S4516 (+)-Camphor.cdx
csChFnd80/05111810222D

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>  <Formula> (2,361)
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(+)-Camphor

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N/A

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TRPV

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Free Base

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$$$$
S4594 Cephalothin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,362)
2362

>  <Formula> (2,362)
C16H15N2NaO6S2

>  <MolWeight> (2,362)
418.41987

>  <Item Name> (2,362)
Cephalothin

>  <Catalog Number> (2,362)
S4594

>  <Synonyms> (2,362)
Cefalotin

>  <Target> (2,362)
Antifection

>  <Form> (2,362)
Free Base

>  <URL> (2,362)
http://www.selleckchem.com/products/cephalothin.html

>  <CAS Number> (2,362)
58-71-9

>  <ALogP> (2,362)
-1.067

>  <HBA_Count> (2,362)
4

>  <HBD_Count> (2,362)
1

>  <Num_RotatableBonds> (2,362)
7

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,363)
2363

>  <Formula> (2,363)
C23H29ClO4

>  <MolWeight> (2,363)
404.92696

>  <Item Name> (2,363)
Chlormadinone acetate

>  <Catalog Number> (2,363)
S4593

>  <Synonyms> (2,363)
Gestafortin

>  <Target> (2,363)
Estrogen/progestogen 

>  <Form> (2,363)
Free Base

>  <URL> (2,363)
http://www.selleckchem.com/products/chlormadinone-acetate.html

>  <CAS Number> (2,363)
302-22-7

>  <ALogP> (2,363)
3.428

>  <HBA_Count> (2,363)
4

>  <HBD_Count> (2,363)
0

>  <Num_RotatableBonds> (2,363)
3

$$$$
Tyloxapol.cdx
csChFnd80/05111810222D

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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> (2,364)
2364

>  <Formula> (2,364)
C51H80O6R5

>  <MolWeight> (2,364)
789.1773

>  <Item Name> (2,364)
Tyloxapol

>  <Catalog Number> (2,364)
S4578

>  <Synonyms> (2,364)
Triton WR1339

>  <Target> (2,364)
Others

>  <Form> (2,364)
Free Base

>  <URL> (2,364)
http://www.selleckchem.com/products/tyloxapol.html

>  <CAS Number> (2,364)
25301-02-4

>  <ALogP> (2,364)
16.58

>  <HBA_Count> (2,364)
3

>  <HBD_Count> (2,364)
3

>  <Num_RotatableBonds> (2,364)
22

$$$$
Halothane.cdx
csChFnd80/05111810222D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,365)
2365

>  <Formula> (2,365)
C2HBrClF3

>  <MolWeight> (2,365)
197.3815496

>  <Item Name> (2,365)
Halothane

>  <Catalog Number> (2,365)
S4570

>  <Synonyms> (2,365)
Narcotane

>  <Target> (2,365)
Others

>  <Form> (2,365)
Free Base

>  <URL> (2,365)
http://www.selleckchem.com/products/halothane.html

>  <CAS Number> (2,365)
151-67-7

>  <ALogP> (2,365)
2.509

>  <HBA_Count> (2,365)
0

>  <HBD_Count> (2,365)
0

>  <Num_RotatableBonds> (2,365)
1

$$$$
Terpin (hydrate).cdx
csChFnd80/05111810222D

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>  <Formula> (2,366)
C10H22O3

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>  <Item Name> (2,366)
Terpin (hydrate)

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S4577

>  <Synonyms> (2,366)
N/A

>  <Target> (2,366)
Others

>  <Form> (2,366)
Free Base

>  <URL> (2,366)
http://www.selleckchem.com/products/terpin-hydrate.html

>  <CAS Number> (2,366)
2451-01-6

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$$$$
Triacetin.cdx
csChFnd80/05111810222D

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S4581

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Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

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Free Base

>  <URL> (2,367)
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102-76-1

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Xylitol.cdx
csChFnd80/05111810222D

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Xylitol

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Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

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Free Base

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87-99-0

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Urethane.cdx
csChFnd80/05111810222D

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C3H7NO2

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Urethane

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Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

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Free Base

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51-79-6

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GSK2292767.cdx
csChFnd80/05111810222D

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GSK2292767

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N/A

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PI3K

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Free Base

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1254036-66-2

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AMG337.cdx
csChFnd80/05111810222D

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c-Met

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M  END
>  <Mol_ID> (2,372)
2372

>  <Formula> (2,372)
C16H15N7O2

>  <MolWeight> (2,372)
337.336

>  <Item Name> (2,372)
ZM241385

>  <Catalog Number> (2,372)
S8105

>  <Synonyms> (2,372)
N/A
N/A

>  <Target> (2,372)
Adenosine Receptor

>  <Form> (2,372)
Free Base

>  <URL> (2,372)
http://www.selleckchem.com/products/zm241385.html

>  <CAS Number> (2,372)
139180-30-6

>  <ALogP> (2,372)
2.917

>  <HBA_Count> (2,372)
5

>  <HBD_Count> (2,372)
3

>  <Num_RotatableBonds> (2,372)
5

$$$$
SKF96365.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,373)
2373

>  <Formula> (2,373)
C22H27ClN2O3

>  <MolWeight> (2,373)
402.91438

>  <Item Name> (2,373)
SKF96365

>  <Catalog Number> (2,373)
S7999

>  <Synonyms> (2,373)
N/A

>  <Target> (2,373)
Calcium Channel

>  <Form> (2,373)
Hydrochloride

>  <URL> (2,373)
http://www.selleckchem.com/products/skf96365.html

>  <CAS Number> (2,373)
130495-35-1

>  <ALogP> (2,373)
4.114

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4

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0

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10

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,374)
2374

>  <Formula> (2,374)
C7H8O

>  <MolWeight> (2,374)
108.13782

>  <Item Name> (2,374)
Benzyl alcohol

>  <Catalog Number> (2,374)
S4600

>  <Synonyms> (2,374)
Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (2,374)
Others

>  <Form> (2,374)
Free Base

>  <URL> (2,374)
http://www.selleckchem.com/products/benzyl-alcohol.html

>  <CAS Number> (2,374)
100-51-6

>  <ALogP> (2,374)
1.225

>  <HBA_Count> (2,374)
0

>  <HBD_Count> (2,374)
1

>  <Num_RotatableBonds> (2,374)
1

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,375)
2375

>  <Formula> (2,375)
C14H12O2

>  <MolWeight> (2,375)
212.24388

>  <Item Name> (2,375)
Benzyl benzoate

>  <Catalog Number> (2,375)
S4599

>  <Synonyms> (2,375)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (2,375)
Others

>  <Form> (2,375)
Free Base

>  <URL> (2,375)
http://www.selleckchem.com/products/benzyl-benzoate.html

>  <CAS Number> (2,375)
120-51-4

>  <ALogP> (2,375)
3.268

>  <HBA_Count> (2,375)
2

>  <HBD_Count> (2,375)
0

>  <Num_RotatableBonds> (2,375)
4

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,376)
2376

>  <Formula> (2,376)
C36H42ClN3O6

>  <MolWeight> (2,376)
648.18818

>  <Item Name> (2,376)
Lercanidipine (hydrochloride)

>  <Catalog Number> (2,376)
S4597

>  <Synonyms> (2,376)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (2,376)
Calcium Channel

>  <Form> (2,376)
hydrochloride

>  <URL> (2,376)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

>  <CAS Number> (2,376)
132866-11-6

>  <ALogP> (2,376)
6.514

>  <HBA_Count> (2,376)
4

>  <HBD_Count> (2,376)
1

>  <Num_RotatableBonds> (2,376)
14

$$$$
S4596 Cefixime.cdx
csChFnd80/05111810222D

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    9.6620    2.8119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
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M  END
>  <Mol_ID> (2,377)
2377

>  <Formula> (2,377)
C16H15N5O7S2

>  <MolWeight> (2,377)
453.4496

>  <Item Name> (2,377)
Cefixime

>  <Catalog Number> (2,377)
S4596

>  <Synonyms> (2,377)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (2,377)
Antifection

>  <Form> (2,377)
Free Base

>  <URL> (2,377)
http://www.selleckchem.com/products/cefixime.html

>  <CAS Number> (2,377)
79350-37-1

>  <ALogP> (2,377)
-0.651

>  <HBA_Count> (2,377)
7

>  <HBD_Count> (2,377)
2

>  <Num_RotatableBonds> (2,377)
8

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/05111810222D

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    9.6425    3.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6462    2.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0414    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2170    3.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0460    1.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2207    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0363    4.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,378)
2378

>  <Formula> (2,378)
C14H13N8NaO4S3

>  <MolWeight> (2,378)
476.48899

>  <Item Name> (2,378)
Cefazolin Sodium

>  <Catalog Number> (2,378)
S4595

>  <Synonyms> (2,378)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (2,378)
Antifection

>  <Form> (2,378)
Free Base

>  <URL> (2,378)
http://www.selleckchem.com/products/cefazolin-sodium.html

>  <CAS Number> (2,378)
27164-46-1

>  <ALogP> (2,378)
-2.807

>  <HBA_Count> (2,378)
7

>  <HBD_Count> (2,378)
1

>  <Num_RotatableBonds> (2,378)
7

$$$$
S4591 Nitroxoline.cdx
csChFnd80/05111810222D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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M  END
>  <Mol_ID> (2,379)
2379

>  <Formula> (2,379)
C9H6N2O3

>  <MolWeight> (2,379)
190.15554

>  <Item Name> (2,379)
Nitroxoline

>  <Catalog Number> (2,379)
S4591

>  <Synonyms> (2,379)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (2,379)
Topoisomerase

>  <Form> (2,379)
Free Base

>  <URL> (2,379)
http://www.selleckchem.com/products/nitroxoline.html

>  <CAS Number> (2,379)
4008-48-4

>  <ALogP> (2,379)
1.668

>  <HBA_Count> (2,379)
1

>  <HBD_Count> (2,379)
1

>  <Num_RotatableBonds> (2,379)
1

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,380)
2380

>  <Formula> (2,380)
C13H13N3O5S2

>  <MolWeight> (2,380)
355.38942

>  <Item Name> (2,380)
Succinylsulfathiazole

>  <Catalog Number> (2,380)
S4585

>  <Synonyms> (2,380)
Succinylsulphathiazole

>  <Target> (2,380)
Antifection

>  <Form> (2,380)
Free Base

>  <URL> (2,380)
http://www.selleckchem.com/products/succinylsulfathiazole.html

>  <CAS Number> (2,380)
116-43-8

>  <ALogP> (2,380)
0.28

>  <HBA_Count> (2,380)
5

>  <HBD_Count> (2,380)
2

>  <Num_RotatableBonds> (2,380)
7

$$$$
S4584 Butylparaben.cdx
csChFnd80/05111810222D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6474    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,381)
2381

>  <Formula> (2,381)
C11H14O3

>  <MolWeight> (2,381)
194.22706

>  <Item Name> (2,381)
Butylparaben

>  <Catalog Number> (2,381)
S4584

>  <Synonyms> (2,381)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (2,381)
Antifection

>  <Form> (2,381)
Free Base

>  <URL> (2,381)
http://www.selleckchem.com/products/butylparaben.html

>  <CAS Number> (2,381)
94-26-8

>  <ALogP> (2,381)
2.772

>  <HBA_Count> (2,381)
2

>  <HBD_Count> (2,381)
1

>  <Num_RotatableBonds> (2,381)
5

$$$$
S4583 Butamben.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,382)
2382

>  <Formula> (2,382)
C11H15NO2

>  <MolWeight> (2,382)
193.2423

>  <Item Name> (2,382)
Butamben

>  <Catalog Number> (2,382)
S4583

>  <Synonyms> (2,382)
Butyl 4-aminobenzoate

>  <Target> (2,382)
Others

>  <Form> (2,382)
Free Base

>  <URL> (2,382)
http://www.selleckchem.com/products/butamben.html

>  <CAS Number> (2,382)
94-25-7

>  <ALogP> (2,382)
2.267

>  <HBA_Count> (2,382)
2

>  <HBD_Count> (2,382)
1

>  <Num_RotatableBonds> (2,382)
5

$$$$
S4580 Hydroquinone.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,383)
2383

>  <Formula> (2,383)
C6H6O2

>  <MolWeight> (2,383)
110.11064

>  <Item Name> (2,383)
Hydroquinone

>  <Catalog Number> (2,383)
S4580

>  <Synonyms> (2,383)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (2,383)
ROS

>  <Form> (2,383)
Free Base

>  <URL> (2,383)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (2,383)
123-31-9

>  <ALogP> (2,383)
1.346

>  <HBA_Count> (2,383)
0

>  <HBD_Count> (2,383)
2

>  <Num_RotatableBonds> (2,383)
0

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/05111810222D

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    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,384)
2384

>  <Formula> (2,384)
C13H12N2O3S

>  <MolWeight> (2,384)
276.31098

>  <Item Name> (2,384)
Sulfabenzamide

>  <Catalog Number> (2,384)
S4576

>  <Synonyms> (2,384)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (2,384)
Antifection

>  <Form> (2,384)
Free Base

>  <URL> (2,384)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (2,384)
127-71-9

>  <ALogP> (2,384)
1.442

>  <HBA_Count> (2,384)
3

>  <HBD_Count> (2,384)
2

>  <Num_RotatableBonds> (2,384)
3

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/05111810222D

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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> (2,385)
2385

>  <Formula> (2,385)
C7H9ClN2O

>  <MolWeight> (2,385)
172.61216

>  <Item Name> (2,385)
Pralidoxime (chloride)

>  <Catalog Number> (2,385)
S4575

>  <Synonyms> (2,385)
2-PAM (chloride)

>  <Target> (2,385)
AChR

>  <Form> (2,385)
Free Base

>  <URL> (2,385)
http://www.selleckchem.com/products/pralidoxime-chloride.html

>  <CAS Number> (2,385)
51-15-0

>  <ALogP> (2,385)
-1.122

>  <HBA_Count> (2,385)
1

>  <HBD_Count> (2,385)
0

>  <Num_RotatableBonds> (2,385)
1

$$$$
Cefuroxime sodium.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,386)
2386

>  <Formula> (2,386)
C16H15N4NaO8S

>  <MolWeight> (2,386)
446.36707

>  <Item Name> (2,386)
Cefuroxime sodium

>  <Catalog Number> (2,386)
S4620

>  <Synonyms> (2,386)
N/A

>  <Target> (2,386)
Antifection

>  <Form> (2,386)
Free Base

>  <URL> (2,386)
http://www.selleckchem.com/products/cefuroxime-sodium.html

>  <CAS Number> (2,386)
56238-63-2

>  <ALogP> (2,386)
-1.877

>  <HBA_Count> (2,386)
7

>  <HBD_Count> (2,386)
2

>  <Num_RotatableBonds> (2,386)
8

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/05111810222D

 27 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,387)
2387

>  <Formula> (2,387)
C20H27ClN2O4

>  <MolWeight> (2,387)
394.89238

>  <Item Name> (2,387)
Itopride hydrochloride

>  <Catalog Number> (2,387)
S4619

>  <Synonyms> (2,387)
Ganaton, HSR803

>  <Target> (2,387)
AChR

>  <Form> (2,387)
hydrochloride

>  <URL> (2,387)
http://www.selleckchem.com/products/itopride-hydrochloride.html

>  <CAS Number> (2,387)
122892-31-3

>  <ALogP> (2,387)
3.093

>  <HBA_Count> (2,387)
4

>  <HBD_Count> (2,387)
1

>  <Num_RotatableBonds> (2,387)
9

$$$$
S4574 Piperazine.cdx
csChFnd80/05111810222D

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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
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M  END
>  <Mol_ID> (2,388)
2388

>  <Formula> (2,388)
C4H10N2

>  <MolWeight> (2,388)
86.1356

>  <Item Name> (2,388)
Piperazine

>  <Catalog Number> (2,388)
S4574

>  <Synonyms> (2,388)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (2,388)
GABA Receptor

>  <Form> (2,388)
Free Base

>  <URL> (2,388)
http://www.selleckchem.com/products/piperazine.html

>  <CAS Number> (2,388)
110-85-0

>  <ALogP> (2,388)
-0.795

>  <HBA_Count> (2,388)
0

>  <HBD_Count> (2,388)
2

>  <Num_RotatableBonds> (2,388)
0

$$$$
Sisomicin sulfate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,389)
2389

>  <Formula> (2,389)
C38H84N10O34S5

>  <MolWeight> (2,389)
1385.44516

>  <Item Name> (2,389)
Sisomicin sulfate

>  <Catalog Number> (2,389)
S4540

>  <Synonyms> (2,389)
N/A

>  <Target> (2,389)
Antifectio

>  <Form> (2,389)
Free Base

>  <URL> (2,389)
http://www.selleckchem.com/products/sisomicin-sulfate.html

>  <CAS Number> (2,389)
53179-09-2

>  <ALogP> (2,389)
-12.405

>  <HBA_Count> (2,389)
8

>  <HBD_Count> (2,389)
14

>  <Num_RotatableBonds> (2,389)
12

$$$$
S4589 Amodiaquin (dihydrochloride dihydrate).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,390)
2390

>  <Formula> (2,390)
C20H28Cl3N3O3

>  <MolWeight> (2,390)
464.81362

>  <Item Name> (2,390)
Amodiaquin (dihydrochloride dihydrate)

>  <Catalog Number> (2,390)
S4589

>  <Synonyms> (2,390)
N/A

>  <Target> (2,390)
Transferase,Histone 

>  <Form> (2,390)
dihydrochloride dihydrate

>  <URL> (2,390)
http://www.selleckchem.com/products/amodiaquin-dihydrochloride-dihydrate.html

>  <CAS Number> (2,390)
6398-98-7

>  <ALogP> (2,390)
5.109

>  <HBA_Count> (2,390)
1

>  <HBD_Count> (2,390)
2

>  <Num_RotatableBonds> (2,390)
6

$$$$
NQDI-1.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,391)
2391

>  <Formula> (2,391)
C19H13NO4

>  <MolWeight> (2,391)
319.31082

>  <Item Name> (2,391)
NQDI-1

>  <Catalog Number> (2,391)
S8289

>  <Synonyms> (2,391)
N/A

>  <Target> (2,391)
Caspase

>  <Form> (2,391)
Free Base

>  <URL> (2,391)
http://www.selleckchem.com/products/nqdi-1.html

>  <CAS Number> (2,391)
175026-96-7

>  <ALogP> (2,391)
2.469

>  <HBA_Count> (2,391)
4

>  <HBD_Count> (2,391)
1

>  <Num_RotatableBonds> (2,391)
3

$$$$
S4625 Alcaftadine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,392)
2392

>  <Formula> (2,392)
C19H21N3O

>  <MolWeight> (2,392)
307.38954

>  <Item Name> (2,392)
Alcaftadine

>  <Catalog Number> (2,392)
S4625

>  <Synonyms> (2,392)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (2,392)
Histamine Receptor

>  <Form> (2,392)
Free Base

>  <URL> (2,392)
http://www.selleckchem.com/products/alcaftadine.html

>  <CAS Number> (2,392)
147084-10-4

>  <ALogP> (2,392)
2.831

>  <HBA_Count> (2,392)
2

>  <HBD_Count> (2,392)
0

>  <Num_RotatableBonds> (2,392)
1

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,393)
2393

>  <Formula> (2,393)
C13H6Cl6O2

>  <MolWeight> (2,393)
406.90354

>  <Item Name> (2,393)
Hexachlorophene

>  <Catalog Number> (2,393)
S4632

>  <Synonyms> (2,393)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (2,393)
Potassium Channel

>  <Form> (2,393)
Free Base

>  <URL> (2,393)
http://www.selleckchem.com/products/hexachlorophene.html

>  <CAS Number> (2,393)
70-30-4

>  <ALogP> (2,393)
7.307

>  <HBA_Count> (2,393)
0

>  <HBD_Count> (2,393)
2

>  <Num_RotatableBonds> (2,393)
2

$$$$
S4630 Diazoxide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,394)
2394

>  <Formula> (2,394)
C8H7ClN2O2S

>  <MolWeight> (2,394)
230.67138

>  <Item Name> (2,394)
Diazoxide

>  <Catalog Number> (2,394)
S4630

>  <Synonyms> (2,394)
Sch-6783, SRG-95213, Proglycem

>  <Target> (2,394)
Potassium Channel

>  <Form> (2,394)
Free Base

>  <URL> (2,394)
http://www.selleckchem.com/products/diazoxide.html

>  <CAS Number> (2,394)
364-98-7

>  <ALogP> (2,394)
1.196

>  <HBA_Count> (2,394)
3

>  <HBD_Count> (2,394)
1

>  <Num_RotatableBonds> (2,394)
0

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,395)
2395

>  <Formula> (2,395)
C23H21ClO3

>  <MolWeight> (2,395)
380.86404

>  <Item Name> (2,395)
Chlorotrianisene

>  <Catalog Number> (2,395)
S4629

>  <Synonyms> (2,395)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (2,395)
Estrogen/progestogen Receptor

>  <Form> (2,395)
Free Base

>  <URL> (2,395)
http://www.selleckchem.com/products/chlorotrianisene.html

>  <CAS Number> (2,395)
569-57-3

>  <ALogP> (2,395)
5.614

>  <HBA_Count> (2,395)
3

>  <HBD_Count> (2,395)
0

>  <Num_RotatableBonds> (2,395)
6

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/05111810222D

 29 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,396)
2396

>  <Formula> (2,396)
C23H20N2O3S

>  <MolWeight> (2,396)
404.4815

>  <Item Name> (2,396)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (2,396)
S4628

>  <Synonyms> (2,396)
G-28315, NSC 75925

>  <Target> (2,396)
COX

>  <Form> (2,396)
Free Base

>  <URL> (2,396)
http://www.selleckchem.com/products/sulfinpyrazone.html

>  <CAS Number> (2,396)
57-96-5

>  <ALogP> (2,396)
3.434

>  <HBA_Count> (2,396)
3

>  <HBD_Count> (2,396)
0

>  <Num_RotatableBonds> (2,396)
6

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/05111810222D

 10 10  0  0  0  0  0  0  0  0999 V2000
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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> (2,397)
2397

>  <Formula> (2,397)
C7H11NO2

>  <MolWeight> (2,397)
141.16774

>  <Item Name> (2,397)
Ethosuximide

>  <Catalog Number> (2,397)
S4626

>  <Synonyms> (2,397)
N/A

>  <Target> (2,397)
Calcium Channel

>  <Form> (2,397)
Free Base

>  <URL> (2,397)
http://www.selleckchem.com/products/ethosuximide.html

>  <CAS Number> (2,397)
77-67-8

>  <ALogP> (2,397)
0.543

>  <HBA_Count> (2,397)
2

>  <HBD_Count> (2,397)
1

>  <Num_RotatableBonds> (2,397)
1

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/05111810222D

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    3.6362    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,398)
2398

>  <Formula> (2,398)
C17H20ClNO6S

>  <MolWeight> (2,398)
401.8618

>  <Item Name> (2,398)
Fenoldopam (mesylate)

>  <Catalog Number> (2,398)
S4618

>  <Synonyms> (2,398)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (2,398)
Dopamine Receptor

>  <Form> (2,398)
mesylate

>  <URL> (2,398)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (2,398)
67227-57-0

>  <ALogP> (2,398)
2.639

>  <HBA_Count> (2,398)
0

>  <HBD_Count> (2,398)
4

>  <Num_RotatableBonds> (2,398)
1

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/05111810222D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.6599    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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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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M  END
>  <Mol_ID> (2,399)
2399

>  <Formula> (2,399)
C18H28BrNO2

>  <MolWeight> (2,399)
370.32442

>  <Item Name> (2,399)
Dextromethorphan (hydrobromide hydrate)

>  <Catalog Number> (2,399)
S4617

>  <Synonyms> (2,399)
Dextromethorphan hydrobromide monohydrate

>  <Target> (2,399)
AChR

>  <Form> (2,399)
hydrobromide

>  <URL> (2,399)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

>  <CAS Number> (2,399)
6700-34-1

>  <ALogP> (2,399)
3.958

>  <HBA_Count> (2,399)
1

>  <HBD_Count> (2,399)
0

>  <Num_RotatableBonds> (2,399)
1

$$$$
Tubercidin.cdx
csChFnd80/05111810222D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,400)
2400

>  <Formula> (2,400)
C11H14N4O4

>  <MolWeight> (2,400)
266.25326

>  <Item Name> (2,400)
Tubercidin

>  <Catalog Number> (2,400)
S8095

>  <Synonyms> (2,400)
7-deaza-adenosine

>  <Target> (2,400)
DNA/RNA Synthesis

>  <Form> (2,400)
Free Base

>  <URL> (2,400)
http://www.selleckchem.com/products/tubercidin.html

>  <CAS Number> (2,400)
69-33-0

>  <ALogP> (2,400)
-1.103

>  <HBA_Count> (2,400)
3

>  <HBD_Count> (2,400)
4

>  <Num_RotatableBonds> (2,400)
2

$$$$
L755507.cdx
csChFnd80/05111810222D

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   24.2361    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,401)
2401

>  <Formula> (2,401)
C30H40N4O6S

>  <MolWeight> (2,401)
584.7268

>  <Item Name> (2,401)
L755507

>  <Catalog Number> (2,401)
S7974

>  <Synonyms> (2,401)
N/A

>  <Target> (2,401)
Adrenergic Receptor

>  <Form> (2,401)
Free Base

>  <URL> (2,401)
http://www.selleckchem.com/products/l755507.html

>  <CAS Number> (2,401)
159182-43-1

>  <ALogP> (2,401)
4.413

>  <HBA_Count> (2,401)
4

>  <HBD_Count> (2,401)
6

>  <Num_RotatableBonds> (2,401)
17

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,402)
2402

>  <Formula> (2,402)
C6H15ClF2N2O3

>  <MolWeight> (2,402)
236.6447064

>  <Item Name> (2,402)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (2,402)
S4582

>  <Synonyms> (2,402)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (2,402)
Decarboxylase

>  <Form> (2,402)
hydrochloride hydrate

>  <URL> (2,402)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (2,402)
96020-91-6

>  <ALogP> (2,402)
-3.046

>  <HBA_Count> (2,402)
1

>  <HBD_Count> (2,402)
2

>  <Num_RotatableBonds> (2,402)
5

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/05111810222D

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   14.3619    4.1966    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> (2,403)
2403

>  <Formula> (2,403)
C25H27N3O2S

>  <MolWeight> (2,403)
433.56578

>  <Item Name> (2,403)
Brexpiprazole

>  <Catalog Number> (2,403)
S4639

>  <Synonyms> (2,403)
OPC-34712, OPC 34712, OPC34712

>  <Target> (2,403)
Dopamine Receptor

>  <Form> (2,403)
Free Base

>  <URL> (2,403)
http://www.selleckchem.com/products/brexpiprazole.html

>  <CAS Number> (2,403)
913611-97-9

>  <ALogP> (2,403)
4.508

>  <HBA_Count> (2,403)
2

>  <HBD_Count> (2,403)
1

>  <Num_RotatableBonds> (2,403)
7

$$$$
S4640 Lesinurad.cdx
csChFnd80/05111810222D

 24 27  0  0  0  0  0  0  0  0999 V2000
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  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,404)
2404

>  <Formula> (2,404)
C17H14BrN3O2S

>  <MolWeight> (2,404)
404.28096

>  <Item Name> (2,404)
Lesinurad

>  <Catalog Number> (2,404)
S4640

>  <Synonyms> (2,404)
RDEA 594, RDEA-594, RDEA594

>  <Target> (2,404)
Others

>  <Form> (2,404)
Free Base

>  <URL> (2,404)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (2,404)
878672-00-5

>  <ALogP> (2,404)
4.257

>  <HBA_Count> (2,404)
3

>  <HBD_Count> (2,404)
0

>  <Num_RotatableBonds> (2,404)
5

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/05111810222D

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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  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  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (2,405)
2405

>  <Formula> (2,405)
C21H22ClNR

>  <MolWeight> (2,405)
323.85908

>  <Item Name> (2,405)
Cyproheptadine hydrochloride

>  <Catalog Number> (2,405)
S4635

>  <Synonyms> (2,405)
Periactin hydrochloride, Peritol

>  <Target> (2,405)
5-HT Receptor

>  <Form> (2,405)
Hydrochloride Sesquihydrate

>  <URL> (2,405)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

>  <CAS Number> (2,405)
41354-29-4

>  <ALogP> (2,405)
5.478

>  <HBA_Count> (2,405)
0

>  <HBD_Count> (2,405)
0

>  <Num_RotatableBonds> (2,405)
0

$$$$
S4612 Dapson.cdx
csChFnd80/05111810222D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.5931    1.4001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1930    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6867    2.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929    0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7861    1.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1861    1.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,406)
2406

>  <Formula> (2,406)
C12H12N2O2S

>  <MolWeight> (2,406)
248.30088

>  <Item Name> (2,406)
Dapson

>  <Catalog Number> (2,406)
S4612

>  <Synonyms> (2,406)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone,

>  <Target> (2,406)
Antifection

>  <Form> (2,406)
Free Base

>  <URL> (2,406)
http://www.selleckchem.com/products/dapson.html

>  <CAS Number> (2,406)
80-08-0

>  <ALogP> (2,406)
1.439

>  <HBA_Count> (2,406)
2

>  <HBD_Count> (2,406)
2

>  <Num_RotatableBonds> (2,406)
2

$$$$
S4610 Mebendazole.cdx
csChFnd80/05111810222D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,407)
2407

>  <Formula> (2,407)
C16H13N3O3

>  <MolWeight> (2,407)
295.29272

>  <Item Name> (2,407)
Mebendazole

>  <Catalog Number> (2,407)
S4610

>  <Synonyms> (2,407)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (2,407)
Antifection

>  <Form> (2,407)
Free Base

>  <URL> (2,407)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (2,407)
31431-39-7

>  <ALogP> (2,407)
3.055

>  <HBA_Count> (2,407)
4

>  <HBD_Count> (2,407)
2

>  <Num_RotatableBonds> (2,407)
4

$$$$
S4605 Folic acid.cdx
csChFnd80/05111810222D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    4.8497    1.4000    0.0000 N   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 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
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  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
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,408)
2408

>  <Formula> (2,408)
C19H19N7O6

>  <MolWeight> (2,408)
441.39746

>  <Item Name> (2,408)
Folic acid

>  <Catalog Number> (2,408)
S4605

>  <Synonyms> (2,408)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (2,408)
Vitamin

>  <Form> (2,408)
Free Base

>  <URL> (2,408)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (2,408)
59-30-3

>  <ALogP> (2,408)
-0.232

>  <HBA_Count> (2,408)
7

>  <HBD_Count> (2,408)
4

>  <Num_RotatableBonds> (2,408)
9

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/05111810222D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    9.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.3307    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 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
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  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
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 25  1  0  0  0  0
 10 25  2  0  0  0  0
  2 26  1  0  0  0  0
A   27
0.5H2O
M  END
>  <Mol_ID> (2,409)
2409

>  <Formula> (2,409)
C18H20FN3O4R

>  <MolWeight> (2,409)
361.3675032

>  <Item Name> (2,409)
Levofloxacin hydrate

>  <Catalog Number> (2,409)
S4604

>  <Synonyms> (2,409)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate,

>  <Target> (2,409)
Topoisomerase

>  <Form> (2,409)
hydrate

>  <URL> (2,409)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

>  <CAS Number> (2,409)
138199-71-0

>  <ALogP> (2,409)
-0.64

>  <HBA_Count> (2,409)
3

>  <HBD_Count> (2,409)
0

>  <Num_RotatableBonds> (2,409)
2

$$$$
S4603 Gallic acid.cdx
csChFnd80/05111810222D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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ROS

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Dolobid, Dolobis, Flovacil, Fluniget

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COX

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Free Base

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

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22494-42-4

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Rho

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M  END
>  <Mol_ID> (2,415)
2415

>  <Formula> (2,415)
C26H26N6O2S

>  <MolWeight> (2,415)
486.58864

>  <Item Name> (2,415)
Olmutinib (HM61713, BI 1482694)

>  <Catalog Number> (2,415)
S8294

>  <Synonyms> (2,415)
BI 1482694, HM61713, HM71224

>  <Target> (2,415)
EGFR

>  <Form> (2,415)
Free Base

>  <URL> (2,415)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

>  <CAS Number> (2,415)
1353550-13-6

>  <ALogP> (2,415)
5.449

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4

>  <HBD_Count> (2,415)
2

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7

$$$$
S4624 Methylbenactyzine Bromide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,416)
2416

>  <Formula> (2,416)
C21H28BrNO3

>  <MolWeight> (2,416)
422.35592

>  <Item Name> (2,416)
5,5-Dimethyloxazolidine-2,4-dione

>  <Catalog Number> (2,416)
S4624

>  <Synonyms> (2,416)
Dimethadione, Dimethyloxazolidinedione, Dimethadion

>  <Target> (2,416)
Others

>  <Form> (2,416)
bromide

>  <URL> (2,416)
http://www.selleckchem.com/products/5-5-dimethyloxazolidine-2-4-dione.html

>  <CAS Number> (2,416)
3166-62-9

>  <ALogP> (2,416)
-0.322

>  <HBA_Count> (2,416)
2

>  <HBD_Count> (2,416)
0

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9

$$$$
S4656 Parecoxib.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,417)
2417

>  <Formula> (2,417)
C19H18N2O4S

>  <MolWeight> (2,417)
370.42222

>  <Item Name> (2,417)
Parecoxib

>  <Catalog Number> (2,417)
S4656

>  <Synonyms> (2,417)
SC-69124, Valus-P, Vorth-P

>  <Target> (2,417)
COX

>  <Form> (2,417)
Free Base

>  <URL> (2,417)
http://www.selleckchem.com/products/parecoxib.html

>  <CAS Number> (2,417)
198470-84-7

>  <ALogP> (2,417)
3.256

>  <HBA_Count> (2,417)
5

>  <HBD_Count> (2,417)
1

>  <Num_RotatableBonds> (2,417)
5

$$$$
S4653 L-Ornithine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,418)
2418

>  <Formula> (2,418)
C5H12N2O2

>  <MolWeight> (2,418)
132.16098

>  <Item Name> (2,418)
L-Ornithine

>  <Catalog Number> (2,418)
S4653

>  <Synonyms> (2,418)
(S)-2,5-Diaminopentanoic acid

>  <Target> (2,418)
Others

>  <Form> (2,418)
Free Base

>  <URL> (2,418)
http://www.selleckchem.com/products/l-ornithine.html

>  <CAS Number> (2,418)
70-26-8

>  <ALogP> (2,418)
-3.697

>  <HBA_Count> (2,418)
1

>  <HBD_Count> (2,418)
2

>  <Num_RotatableBonds> (2,418)
4

$$$$
S4652 Sulisobenzone.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,419)
2419

>  <Formula> (2,419)
C14H12O6S

>  <MolWeight> (2,419)
308.30648

>  <Item Name> (2,419)
Sulisobenzone

>  <Catalog Number> (2,419)
S4652

>  <Synonyms> (2,419)
Benzophenone-4, Sungard

>  <Target> (2,419)
Others

>  <Form> (2,419)
Free Base

>  <URL> (2,419)
http://www.selleckchem.com/products/sulisobenzone.html

>  <CAS Number> (2,419)
4065-45-6

>  <ALogP> (2,419)
2.308

>  <HBA_Count> (2,419)
2

>  <HBD_Count> (2,419)
1

>  <Num_RotatableBonds> (2,419)
4

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/05111810222D

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   10.1848   13.8973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973   13.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6097   13.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,420)
2420

>  <Formula> (2,420)
C32H35ClN18O10S6

>  <MolWeight> (2,420)
1059.5779

>  <Item Name> (2,420)
Cefmenoxime hydrochloride

>  <Catalog Number> (2,420)
S4647

>  <Synonyms> (2,420)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (2,420)
Antifection

>  <Form> (2,420)
hydrochloride

>  <URL> (2,420)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

>  <CAS Number> (2,420)
75738-58-8

>  <ALogP> (2,420)
-1.031

>  <HBA_Count> (2,420)
18

>  <HBD_Count> (2,420)
4

>  <Num_RotatableBonds> (2,420)
16

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/05111810222D

 29 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  3  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
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    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
    5.8746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    0.0000    0.0000 O   0  5  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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M  END
>  <Mol_ID> (2,421)
2421

>  <Formula> (2,421)
C20H37NaO7S

>  <MolWeight> (2,421)
444.55835

>  <Item Name> (2,421)
Docusate Sodium

>  <Catalog Number> (2,421)
S4588

>  <Synonyms> (2,421)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (2,421)
Opioid Receptor

>  <Form> (2,421)
sodium salt

>  <URL> (2,421)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (2,421)
577-11-7

>  <ALogP> (2,421)
3.172

>  <HBA_Count> (2,421)
4

>  <HBD_Count> (2,421)
0

>  <Num_RotatableBonds> (2,421)
18

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/05111810222D

  6  6  0  0  0  0  0  0  0  0999 V2000
    0.8780    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    0.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,422)
2422

>  <Formula> (2,422)
C4H6N2

>  <MolWeight> (2,422)
82.10384

>  <Item Name> (2,422)
Fomepizole (Antizol)

>  <Catalog Number> (2,422)
S1717

>  <Synonyms> (2,422)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (2,422)
5-alpha Reductase

>  <Form> (2,422)
Free Base

>  <URL> (2,422)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (2,422)
7554-65-6

>  <ALogP> (2,422)
0.76

>  <HBA_Count> (2,422)
1

>  <HBD_Count> (2,422)
1

>  <Num_RotatableBonds> (2,422)
0

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/05111810222D

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    2.6888    2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    4.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9339    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    5.2265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1872    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5165    4.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    5.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    6.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    6.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,423)
2423

>  <Formula> (2,423)
C17H16N2O3

>  <MolWeight> (2,423)
296.32054

>  <Item Name> (2,423)
Eslicarbazepine Acetate

>  <Catalog Number> (2,423)
S4657

>  <Synonyms> (2,423)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (2,423)
Others

>  <Form> (2,423)
Free Base

>  <URL> (2,423)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

>  <CAS Number> (2,423)
236395-14-5

>  <ALogP> (2,423)
2.4

>  <HBA_Count> (2,423)
3

>  <HBD_Count> (2,423)
1

>  <Num_RotatableBonds> (2,423)
2

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/05111810222D

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    4.5879    3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,424)
2424

>  <Formula> (2,424)
C14H17ClN2

>  <MolWeight> (2,424)
248.75118

>  <Item Name> (2,424)
Atipamezole hydrochloride

>  <Catalog Number> (2,424)
S4649

>  <Synonyms> (2,424)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (2,424)
Adrenergic Receptor

>  <Form> (2,424)
hydrochloride

>  <URL> (2,424)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

>  <CAS Number> (2,424)
104075-48-1

>  <ALogP> (2,424)
3.531

>  <HBA_Count> (2,424)
1

>  <HBD_Count> (2,424)
1

>  <Num_RotatableBonds> (2,424)
2

$$$$
S4645 Armodafinil.cdx
csChFnd80/05111810222D

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    4.8439    4.8738    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
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 18 15  1  0  0  0  0
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 19 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,425)
2425

>  <Formula> (2,425)
C15H15NO2S

>  <MolWeight> (2,425)
273.3501

>  <Item Name> (2,425)
Armodafinil

>  <Catalog Number> (2,425)
S4645

>  <Synonyms> (2,425)
CEP-10953, CRL 40982, Armodafinil

>  <Target> (2,425)
GABA Receptor

>  <Form> (2,425)
Free Base

>  <URL> (2,425)
http://www.selleckchem.com/products/armodafinil.html

>  <CAS Number> (2,425)
112111-43-0

>  <ALogP> (2,425)
1.733

>  <HBA_Count> (2,425)
2

>  <HBD_Count> (2,425)
1

>  <Num_RotatableBonds> (2,425)
5

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/05111810222D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,426)
2426

>  <Formula> (2,426)
C17H16FN6O6P

>  <MolWeight> (2,426)
450.3177042

>  <Item Name> (2,426)
Tedizolid Phosphate

>  <Catalog Number> (2,426)
S4641

>  <Synonyms> (2,426)
TR-701FA

>  <Target> (2,426)
Antifection

>  <Form> (2,426)
Free Base

>  <URL> (2,426)
http://www.selleckchem.com/products/tedizolid-phosphate.html

>  <CAS Number> (2,426)
856867-55-5

>  <ALogP> (2,426)
1.712

>  <HBA_Count> (2,426)
7

>  <HBD_Count> (2,426)
0

>  <Num_RotatableBonds> (2,426)
6

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,427)
2427

>  <Formula> (2,427)
C10H9N4NaO2S

>  <MolWeight> (2,427)
272.25883

>  <Item Name> (2,427)
Sodium sulfadiazine

>  <Catalog Number> (2,427)
S4634

>  <Synonyms> (2,427)
Sulfadiazin-natrium

>  <Target> (2,427)
Antifection

>  <Form> (2,427)
Sodium salt

>  <URL> (2,427)
http://www.selleckchem.com/products/sodium-sulfadiazine.html

>  <CAS Number> (2,427)
547-32-0

>  <ALogP> (2,427)
0.417

>  <HBA_Count> (2,427)
4

>  <HBD_Count> (2,427)
1

>  <Num_RotatableBonds> (2,427)
3

$$$$
S4606 Glutathione.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,428)
2428

>  <Formula> (2,428)
C10H17N3O6S

>  <MolWeight> (2,428)
307.32348

>  <Item Name> (2,428)
Glutathione

>  <Catalog Number> (2,428)
S4606

>  <Synonyms> (2,428)
Isethion, Glutathion, Tathion

>  <Target> (2,428)
Others

>  <Form> (2,428)
Free Base

>  <URL> (2,428)
http://www.selleckchem.com/products/glutathione.html

>  <CAS Number> (2,428)
70-18-8

>  <ALogP> (2,428)
-4.772

>  <HBA_Count> (2,428)
4

>  <HBD_Count> (2,428)
3

>  <Num_RotatableBonds> (2,428)
9

$$$$
S4602 Acetohydroxamic acid.cdx
csChFnd80/05111810222D

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M  END
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>  <Formula> (2,429)
C2H5NO2

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Acetohydroxamic acid

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S4602

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N-Hydroxyacetamide, Methylhydroxamic acid, Acetic acid|oxime, Lithostat

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Antifection

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Free Base

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http://www.selleckchem.com/products/acetohydroxamic-acid.html

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546-88-3

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$$$$
Triclosan.cdx
csChFnd80/05111810222D

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2430

>  <Formula> (2,430)
C12H7Cl3O2

>  <MolWeight> (2,430)
289.54178

>  <Item Name> (2,430)
Triclosan

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S4541

>  <Synonyms> (2,430)
Irgasan, Cloxifenolum

>  <Target> (2,430)
Antifection

>  <Form> (2,430)
Free Base

>  <URL> (2,430)
http://www.selleckchem.com/products/triclosan.html

>  <CAS Number> (2,430)
3380-34-5

>  <ALogP> (2,430)
5.141

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1

>  <HBD_Count> (2,430)
1

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2

$$$$
IMR-1.cdx
csChFnd80/05111810222D

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M  END
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2431

>  <Formula> (2,431)
C15H15NO5S2

>  <MolWeight> (2,431)
353.4133

>  <Item Name> (2,431)
IMR-1

>  <Catalog Number> (2,431)
S8280

>  <Synonyms> (2,431)
N/A

>  <Target> (2,431)
Gamma-secretase

>  <Form> (2,431)
Free Base

>  <URL> (2,431)
http://www.selleckchem.com/products/imr-1.html

>  <CAS Number> (2,431)
310456-65-6

>  <ALogP> (2,431)
2.864

>  <HBA_Count> (2,431)
5

>  <HBD_Count> (2,431)
1

>  <Num_RotatableBonds> (2,431)
7

$$$$
IQ-1.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,432)
2432

>  <Formula> (2,432)
C21H22N4O2

>  <MolWeight> (2,432)
362.42498

>  <Item Name> (2,432)
IQ-1

>  <Catalog Number> (2,432)
S8248

>  <Synonyms> (2,432)
N/A

>  <Target> (2,432)
Wnt/beta-catenin

>  <Form> (2,432)
Free Base

>  <URL> (2,432)
http://www.selleckchem.com/products/iq-1.html

>  <CAS Number> (2,432)
331001-62-8

>  <ALogP> (2,432)
3.005

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4

>  <HBD_Count> (2,432)
2

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4

$$$$
5-Iodotubercidin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,433)
2433

>  <Formula> (2,433)
C11H13IN4O4

>  <MolWeight> (2,433)
392.14979

>  <Item Name> (2,433)
5-Iodotubercidin

>  <Catalog Number> (2,433)
S8314

>  <Synonyms> (2,433)
NSC 113939, 5-ITu

>  <Target> (2,433)
Adenosine Receptor

>  <Form> (2,433)
Free Base

>  <URL> (2,433)
http://www.selleckchem.com/products/5-iodotubercidin.html

>  <CAS Number> (2,433)
24386-93-4

>  <ALogP> (2,433)
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>  <HBD_Count> (2,433)
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2

$$$$
RS-1.cdx
csChFnd80/05111810222D

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 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,434)
2434

>  <Formula> (2,434)
C20H16Br2N2O3S

>  <MolWeight> (2,434)
524.22564

>  <Item Name> (2,434)
RS-1

>  <Catalog Number> (2,434)
S8234

>  <Synonyms> (2,434)
N/A

>  <Target> (2,434)
Others

>  <Form> (2,434)
Free Base

>  <URL> (2,434)
http://www.selleckchem.com/products/rs-1.html

>  <CAS Number> (2,434)
312756-74-4

>  <ALogP> (2,434)
4.606

>  <HBA_Count> (2,434)
3

>  <HBD_Count> (2,434)
2

>  <Num_RotatableBonds> (2,434)
6

$$$$
S4562 Dehydrocholic acid.cdx
csChFnd80/05111810222D

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    6.0984    2.8159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8915    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.2373    7.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  7 16  1  0  0  0  0
  7 17  1  1  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
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 11 14  1  1  0  0  0
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 15 20  1  0  0  0  0
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 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,435)
2435

>  <Formula> (2,435)
C24H34O5

>  <MolWeight> (2,435)
402.52376

>  <Item Name> (2,435)
Dehydrocholic acid

>  <Catalog Number> (2,435)
S4562

>  <Synonyms> (2,435)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (2,435)
Others

>  <Form> (2,435)
Free Base

>  <URL> (2,435)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (2,435)
81-23-2

>  <ALogP> (2,435)
2.784

>  <HBA_Count> (2,435)
4

>  <HBD_Count> (2,435)
0

>  <Num_RotatableBonds> (2,435)
4

$$$$
S4550 Azelaic acid.cdx
csChFnd80/05111810222D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,436)
2436

>  <Formula> (2,436)
C9H16O4

>  <MolWeight> (2,436)
188.22094

>  <Item Name> (2,436)
Azelaic acid

>  <Catalog Number> (2,436)
S4550

>  <Synonyms> (2,436)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (2,436)
Antifection

>  <Form> (2,436)
Free Base

>  <URL> (2,436)
http://www.selleckchem.com/products/azelaic-acid.html

>  <CAS Number> (2,436)
123-99-9

>  <ALogP> (2,436)
1.921

>  <HBA_Count> (2,436)
2

>  <HBD_Count> (2,436)
0

>  <Num_RotatableBonds> (2,436)
8

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/05111810222D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8532    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6413    5.5827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4283    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    4.1874    0.0000 C   0  0  0  0  0  0  0  0  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> (2,437)
2437

>  <Formula> (2,437)
C14H12O4

>  <MolWeight> (2,437)
244.24268

>  <Item Name> (2,437)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Catalog Number> (2,437)
S4607

>  <Synonyms> (2,437)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (2,437)
Others

>  <Form> (2,437)
Free Base

>  <URL> (2,437)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

>  <CAS Number> (2,437)
131-53-3

>  <ALogP> (2,437)
2.733

>  <HBA_Count> (2,437)
2

>  <HBD_Count> (2,437)
2

>  <Num_RotatableBonds> (2,437)
3

$$$$
S4679 Terazosin.cdx
csChFnd80/05111810222D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6413    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    1.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    2.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
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 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  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 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,438)
2438

>  <Formula> (2,438)
C19H26ClN5O4

>  <MolWeight> (2,438)
423.89384

>  <Item Name> (2,438)
Terazosin HCl 

>  <Catalog Number> (2,438)
S4679

>  <Synonyms> (2,438)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (2,438)
Adrenergic Receptor

>  <Form> (2,438)
hydrochloride

>  <URL> (2,438)
http://www.selleckchem.com/products/terazosin.html

>  <CAS Number> (2,438)
63074-08-8

>  <ALogP> (2,438)
1.762

>  <HBA_Count> (2,438)
6

>  <HBD_Count> (2,438)
1

>  <Num_RotatableBonds> (2,438)
4

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/05111810222D

 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
    7.3847    4.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5081    3.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    5.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    6.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    2.8186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1381    4.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847    5.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7188    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0801    5.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0153    6.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289    6.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    2.0733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9169    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4872    4.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,439)
2439

>  <Formula> (2,439)
C27H40O4

>  <MolWeight> (2,439)
428.6041

>  <Item Name> (2,439)
Hydroxyprogesterone caproate

>  <Catalog Number> (2,439)
S4674

>  <Synonyms> (2,439)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (2,439)
Estrogen/progestogen Receptor

>  <Form> (2,439)
Free Base

>  <URL> (2,439)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

>  <CAS Number> (2,439)
630-56-8

>  <ALogP> (2,439)
5.539

>  <HBA_Count> (2,439)
4

>  <HBD_Count> (2,439)
0

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7

$$$$
S4684 Sildenafil.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,440)
2440

>  <Formula> (2,440)
C22H30N6O4S

>  <MolWeight> (2,440)
474.5764

>  <Item Name> (2,440)
Sildenafil

>  <Catalog Number> (2,440)
S4684

>  <Synonyms> (2,440)
Revatio, UK-92480, Viagra

>  <Target> (2,440)
PDE

>  <Form> (2,440)
Free Base

>  <URL> (2,440)
http://www.selleckchem.com/products/sildenafil.html

>  <CAS Number> (2,440)
139755-83-2

>  <ALogP> (2,440)
2.247

>  <HBA_Count> (2,440)
6

>  <HBD_Count> (2,440)
1

>  <Num_RotatableBonds> (2,440)
7

$$$$
S4683 Sildenafil Mesylate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,441)
2441

>  <Formula> (2,441)
C23H34N6O7S2

>  <MolWeight> (2,441)
570.68206

>  <Item Name> (2,441)
Sildenafil Mesylate

>  <Catalog Number> (2,441)
S4683

>  <Synonyms> (2,441)
N/A

>  <Target> (2,441)
PDE

>  <Form> (2,441)
Mesylate

>  <URL> (2,441)
http://www.selleckchem.com/products/sildenafil-mesylate.html

>  <CAS Number> (2,441)
1308285-21-3

>  <ALogP> (2,441)
1.833

>  <HBA_Count> (2,441)
6

>  <HBD_Count> (2,441)
1

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7

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,442)
2442

>  <Formula> (2,442)
C9H10Cl3N3O

>  <MolWeight> (2,442)
282.5542

>  <Item Name> (2,442)
Guanfacine Hydrochloride

>  <Catalog Number> (2,442)
S4693

>  <Synonyms> (2,442)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (2,442)
5-HT Receptor

>  <Form> (2,442)
hydrochloride

>  <URL> (2,442)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

>  <CAS Number> (2,442)
29110-48-3

>  <ALogP> (2,442)
2.412

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1

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2

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3

$$$$
S4691 Oxybenzone.cdx
csChFnd80/05111810222D

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    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
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 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> (2,443)
2443

>  <Formula> (2,443)
C14H12O3

>  <MolWeight> (2,443)
228.24328

>  <Item Name> (2,443)
Oxybenzone

>  <Catalog Number> (2,443)
S4691

>  <Synonyms> (2,443)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (2,443)
Others

>  <Form> (2,443)
Free Base

>  <URL> (2,443)
http://www.selleckchem.com/products/oxybenzone.html

>  <CAS Number> (2,443)
131-57-7

>  <ALogP> (2,443)
2.975

>  <HBA_Count> (2,443)
2

>  <HBD_Count> (2,443)
1

>  <Num_RotatableBonds> (2,443)
3

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/05111810222D

 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> (2,444)
2444

>  <Formula> (2,444)
C20H29N2NaO11S

>  <MolWeight> (2,444)
528.50583

>  <Item Name> (2,444)
Sivelestat sodium

>  <Catalog Number> (2,444)
S4666

>  <Synonyms> (2,444)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (2,444)
Serine Protease

>  <Form> (2,444)
Sodium salt tetrahydrate

>  <URL> (2,444)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (2,444)
201677-61-4

>  <ALogP> (2,444)
0.018

>  <HBA_Count> (2,444)
5

>  <HBD_Count> (2,444)
2

>  <Num_RotatableBonds> (2,444)
9

$$$$
S4664 Molsidomine.cdx
csChFnd80/05111810222D

 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> (2,445)
2445

>  <Formula> (2,445)
C9H14N4O4

>  <MolWeight> (2,445)
242.23186

>  <Item Name> (2,445)
Molsidomine

>  <Catalog Number> (2,445)
S4664

>  <Synonyms> (2,445)
SIN-10, Corvaton, Morsydomine

>  <Target> (2,445)
Others

>  <Form> (2,445)
inner salt

>  <URL> (2,445)
http://www.selleckchem.com/products/molsidomine.html

>  <CAS Number> (2,445)
25717-80-0

>  <ALogP> (2,445)
0.42

>  <HBA_Count> (2,445)
5

>  <HBD_Count> (2,445)
0

>  <Num_RotatableBonds> (2,445)
4

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/05111810222D

 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> (2,446)
2446

>  <Formula> (2,446)
C19H28BrNO3

>  <MolWeight> (2,446)
398.33452

>  <Item Name> (2,446)
Glycopyrrolate

>  <Catalog Number> (2,446)
S4660

>  <Synonyms> (2,446)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (2,446)
AChR

>  <Form> (2,446)
bromide

>  <URL> (2,446)
http://www.selleckchem.com/products/glycopyrrolate.html

>  <CAS Number> (2,446)
596-51-0

>  <ALogP> (2,446)
-0.961

>  <HBA_Count> (2,446)
2

>  <HBD_Count> (2,446)
0

>  <Num_RotatableBonds> (2,446)
5

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/05111810222D

 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
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 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> (2,447)
2447

>  <Formula> (2,447)
C20H26N2O2

>  <MolWeight> (2,447)
326.43264

>  <Item Name> (2,447)
Hydroquinidine

>  <Catalog Number> (2,447)
S4658

>  <Synonyms> (2,447)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (2,447)
Others

>  <Form> (2,447)
Free Base

>  <URL> (2,447)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (2,447)
1435-55-8

>  <ALogP> (2,447)
3.124

>  <HBA_Count> (2,447)
2

>  <HBD_Count> (2,447)
1

>  <Num_RotatableBonds> (2,447)
4

$$$$
S4655 Sulpiride.cdx
csChFnd80/05111810222D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,448)
2448

>  <Formula> (2,448)
C15H23N3O4S

>  <MolWeight> (2,448)
341.42582

>  <Item Name> (2,448)
Sulpiride

>  <Catalog Number> (2,448)
S4655

>  <Synonyms> (2,448)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (2,448)
Dopamine Receptor

>  <Form> (2,448)
Free Base

>  <URL> (2,448)
http://www.selleckchem.com/products/sulpiride.html

>  <CAS Number> (2,448)
15676-16-1

>  <ALogP> (2,448)
0.704

>  <HBA_Count> (2,448)
4

>  <HBD_Count> (2,448)
2

>  <Num_RotatableBonds> (2,448)
6

$$$$
S4651 Etoricoxib.cdx
csChFnd80/05111810222D

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 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,449)
2449

>  <Formula> (2,449)
C18H15ClN2O2S

>  <MolWeight> (2,449)
358.8419

>  <Item Name> (2,449)
Etoricoxib

>  <Catalog Number> (2,449)
S4651

>  <Synonyms> (2,449)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (2,449)
COX

>  <Form> (2,449)
Free  Base

>  <URL> (2,449)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (2,449)
202409-33-4

>  <ALogP> (2,449)
3.467

>  <HBA_Count> (2,449)
4

>  <HBD_Count> (2,449)
0

>  <Num_RotatableBonds> (2,449)
3

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/05111810222D

 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> (2,450)
2450

>  <Formula> (2,450)
C20H26N2O2

>  <MolWeight> (2,450)
326.43264

>  <Item Name> (2,450)
Dantrolene sodium hemiheptahydrate

>  <Catalog Number> (2,450)
S4648

>  <Synonyms> (2,450)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (2,450)
Calcium Channel

>  <Form> (2,450)
Sodium salt hemiheptahydrate

>  <URL> (2,450)
http://www.selleckchem.com/products/dantrolene-sodium.html

>  <CAS Number> (2,450)
24868-20-0

>  <ALogP> (2,450)
3.124

>  <HBA_Count> (2,450)
2

>  <HBD_Count> (2,450)
1

>  <Num_RotatableBonds> (2,450)
4

$$$$
S4646 Ciclesonide.cdx
csChFnd80/05111810222D

 43 48  0  0  0  0  0  0  0  0999 V2000
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   11.1899    4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,451)
2451

>  <Formula> (2,451)
C32H44O7

>  <MolWeight> (2,451)
540.68756

>  <Item Name> (2,451)
Ciclesonide

>  <Catalog Number> (2,451)
S4646

>  <Synonyms> (2,451)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (2,451)
Others

>  <Form> (2,451)
Free Base

>  <URL> (2,451)
http://www.selleckchem.com/products/ciclesonide.html

>  <CAS Number> (2,451)
126544-47-6

>  <ALogP> (2,451)
4.696

>  <HBA_Count> (2,451)
6

>  <HBD_Count> (2,451)
1

>  <Num_RotatableBonds> (2,451)
6

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/05111810222D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6325    4.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,452)
2452

>  <Formula> (2,452)
C20H21ClFNO3S

>  <MolWeight> (2,452)
409.9020432

>  <Item Name> (2,452)
Prasugrel Hydrochloride

>  <Catalog Number> (2,452)
S4637

>  <Synonyms> (2,452)
Prasugrel HCl, LY 640315

>  <Target> (2,452)
P2 Receptor

>  <Form> (2,452)
hydrochloride

>  <URL> (2,452)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

>  <CAS Number> (2,452)
389574-19-0

>  <ALogP> (2,452)
4.183

>  <HBA_Count> (2,452)
3

>  <HBD_Count> (2,452)
0

>  <Num_RotatableBonds> (2,452)
6

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,453)
2453

>  <Formula> (2,453)
C22H34N6O16S4

>  <MolWeight> (2,453)
766.79596

>  <Item Name> (2,453)
Ademetionine disulfate tosylate

>  <Catalog Number> (2,453)
S4515

>  <Synonyms> (2,453)
N/A

>  <Target> (2,453)
Others

>  <Form> (2,453)
Disulfate tosylate

>  <URL> (2,453)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

>  <CAS Number> (2,453)
97540-22-2

>  <ALogP> (2,453)
-2.814

>  <HBA_Count> (2,453)
4

>  <HBD_Count> (2,453)
4

>  <Num_RotatableBonds> (2,453)
8

$$$$
S4695 D panthenol.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,454)
2454

>  <Formula> (2,454)
C9H19NO4

>  <MolWeight> (2,454)
205.25146

>  <Item Name> (2,454)
D panthenol

>  <Catalog Number> (2,454)
S4695

>  <Synonyms> (2,454)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (2,454)
Vitamin

>  <Form> (2,454)
Free Base

>  <URL> (2,454)
http://www.selleckchem.com/products/d-panthenol.html

>  <CAS Number> (2,454)
81-13-0

>  <ALogP> (2,454)
-1.266

>  <HBA_Count> (2,454)
1

>  <HBD_Count> (2,454)
4

>  <Num_RotatableBonds> (2,454)
6

$$$$
S4682 Loxoprofen.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,455)
2455

>  <Formula> (2,455)
C15H18O3

>  <MolWeight> (2,455)
246.30162

>  <Item Name> (2,455)
Loxoprofen

>  <Catalog Number> (2,455)
S4682

>  <Synonyms> (2,455)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (2,455)
COX

>  <Form> (2,455)
Free Base

>  <URL> (2,455)
http://www.selleckchem.com/products/loxoprofen.html

>  <CAS Number> (2,455)
68767-14-6

>  <ALogP> (2,455)
2.936

>  <HBA_Count> (2,455)
2

>  <HBD_Count> (2,455)
0

>  <Num_RotatableBonds> (2,455)
4

$$$$
S4680 Protirelin.cdx
csChFnd80/05111810222D

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   10.6736    6.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,456)
2456

>  <Formula> (2,456)
C16H22N6O4

>  <MolWeight> (2,456)
362.38368

>  <Item Name> (2,456)
Protirelin

>  <Catalog Number> (2,456)
S4680

>  <Synonyms> (2,456)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (2,456)
Others

>  <Form> (2,456)
Free Base

>  <URL> (2,456)
http://www.selleckchem.com/products/protirelin.html

>  <CAS Number> (2,456)
24305-27-9

>  <ALogP> (2,456)
-2.391

>  <HBA_Count> (2,456)
5

>  <HBD_Count> (2,456)
4

>  <Num_RotatableBonds> (2,456)
6

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/05111810222D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  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  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,457)
2457

>  <Formula> (2,457)
C18H20N3NaO3S

>  <MolWeight> (2,457)
381.42447

>  <Item Name> (2,457)
Rebeprazole sodium

>  <Catalog Number> (2,457)
S4665

>  <Synonyms> (2,457)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (2,457)
Proton Pump

>  <Form> (2,457)
sodium salt

>  <URL> (2,457)
http://www.selleckchem.com/products/rebeprazole-sodium.html

>  <CAS Number> (2,457)
117976-90-6

>  <ALogP> (2,457)
2.47

>  <HBA_Count> (2,457)
5

>  <HBD_Count> (2,457)
0

>  <Num_RotatableBonds> (2,457)
8

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/05111810222D

 41 43  0  0  0  0  0  0  0  0999 V2000
    6.1524    3.5219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1524    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    5.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6948    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    3.5031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9344    5.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9344    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    6.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1524    6.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4857    4.9468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6977    2.0907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    4.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    1.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2681    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552    8.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    7.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8776    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2681    2.1093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6948    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    8.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.4571    6.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9134    3.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    5.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720   10.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   12.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5487   12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   13.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    2.7998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    7.0312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    0.6907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1749    8.9429    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  6  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  6  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 19  2  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
 15 21  1  0  0  0  0
 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 26 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,458)
2458

>  <Formula> (2,458)
C31H47NaO6

>  <MolWeight> (2,458)
538.69105

>  <Item Name> (2,458)
Fusidate Sodium

>  <Catalog Number> (2,458)
S4663

>  <Synonyms> (2,458)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (2,458)
Antifection

>  <Form> (2,458)
sodium salt

>  <URL> (2,458)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (2,458)
751-94-0

>  <ALogP> (2,458)
3.623

>  <HBA_Count> (2,458)
2

>  <HBD_Count> (2,458)
2

>  <Num_RotatableBonds> (2,458)
6

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/05111810222D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,459)
2459

>  <Formula> (2,459)
C9H5ClINO

>  <MolWeight> (2,459)
305.49957

>  <Item Name> (2,459)
Clioquinol

>  <Catalog Number> (2,459)
S4601

>  <Synonyms> (2,459)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (2,459)
Antifection

>  <Form> (2,459)
Free Base

>  <URL> (2,459)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (2,459)
130-26-7

>  <ALogP> (2,459)
3.016

>  <HBA_Count> (2,459)
1

>  <HBD_Count> (2,459)
1

>  <Num_RotatableBonds> (2,459)
0

$$$$
S4685 Efavirenz.cdx
csChFnd80/05111810222D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.5961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9498    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499    2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8345    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5961    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6772    2.6238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8221    4.4236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  9  2  3  0  0  0  0
  8  3  2  0  0  0  0
 11  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
 14  4  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  8  7  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 10  1  0  0  0  0
 16 11  2  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,460)
2460

>  <Formula> (2,460)
C14H9ClF3NO2

>  <MolWeight> (2,460)
315.6749696

>  <Item Name> (2,460)
Efavirenz

>  <Catalog Number> (2,460)
S4685

>  <Synonyms> (2,460)
Sustiva, Stocrin, DMP-266, DMP 266

>  <Target> (2,460)
Reverse Transcriptase

>  <Form> (2,460)
Free Base

>  <URL> (2,460)
http://www.selleckchem.com/products/efavirenz.html

>  <CAS Number> (2,460)
154598-52-4

>  <ALogP> (2,460)
4.381

>  <HBA_Count> (2,460)
2

>  <HBD_Count> (2,460)
1

>  <Num_RotatableBonds> (2,460)
3

$$$$
TRx0237 (LMTX).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,461)
2461

>  <Formula> (2,461)
C18H27N3O6S3

>  <MolWeight> (2,461)
477.61848

>  <Item Name> (2,461)
TRx 0237 (LMTX?) mesylate

>  <Catalog Number> (2,461)
S7762

>  <Synonyms> (2,461)
N/A

>  <Target> (2,461)
Microtubule Associated

>  <Form> (2,461)
Dimesylate

>  <URL> (2,461)
http://www.selleckchem.com/products/trx0237-lmtx.html

>  <CAS Number> (2,461)
1236208-20-0

>  <ALogP> (2,461)
-4.637

>  <HBA_Count> (2,461)
0

>  <HBD_Count> (2,461)
1

>  <Num_RotatableBonds> (2,461)
2

$$$$
S4696 ArbinoxaMine Maleate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,462)
2462

>  <Formula> (2,462)
C20H23ClN2O5

>  <MolWeight> (2,462)
406.86002

>  <Item Name> (2,462)
arbinoxaMine Maleate

>  <Catalog Number> (2,462)
S4696

>  <Synonyms> (2,462)
N/A

>  <Target> (2,462)
Histamine Receptor

>  <Form> (2,462)
maleate

>  <URL> (2,462)
http://www.selleckchem.com/products/arbinoxamine-maleate.html

>  <CAS Number> (2,462)
3505-38-2

>  <ALogP> (2,462)
0.224

>  <HBA_Count> (2,462)
4

>  <HBD_Count> (2,462)
0

>  <Num_RotatableBonds> (2,462)
8

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,463)
2463

>  <Formula> (2,463)
C9H12ClNO2

>  <MolWeight> (2,463)
201.65008

>  <Item Name> (2,463)
Benzocaine hydrochloride

>  <Catalog Number> (2,463)
S4669

>  <Synonyms> (2,463)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (2,463)
Sodium Channel

>  <Form> (2,463)
hydrochloride

>  <URL> (2,463)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

>  <CAS Number> (2,463)
23239-88-5

>  <ALogP> (2,463)
1.669

>  <HBA_Count> (2,463)
2

>  <HBD_Count> (2,463)
1

>  <Num_RotatableBonds> (2,463)
3

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,464)
2464

>  <Formula> (2,464)
C14H23ClN2O

>  <MolWeight> (2,464)
270.79822

>  <Item Name> (2,464)
Lidocaine hydrochloride

>  <Catalog Number> (2,464)
S4667

>  <Synonyms> (2,464)
Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (2,464)
Others

>  <Form> (2,464)
hydrochloride

>  <URL> (2,464)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

>  <CAS Number> (2,464)
73-78-9

>  <ALogP> (2,464)
3.008

>  <HBA_Count> (2,464)
1

>  <HBD_Count> (2,464)
1

>  <Num_RotatableBonds> (2,464)
5

$$$$
XENAZINE (tetrabenazine).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,465)
2465

>  <Formula> (2,465)
C19H27NO3

>  <MolWeight> (2,465)
317.42258

>  <Item Name> (2,465)
Tetrabenazine (Nitoman, Xenazine)

>  <Catalog Number> (2,465)
S1789

>  <Synonyms> (2,465)
N/A

>  <Target> (2,465)
5-alpha Reductase

>  <Form> (2,465)
Free Base

>  <URL> (2,465)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

>  <CAS Number> (2,465)
58-46-8

>  <ALogP> (2,465)
3.365

>  <HBA_Count> (2,465)
3

>  <HBD_Count> (2,465)
0

>  <Num_RotatableBonds> (2,465)
4

$$$$
S4690 Vitamin E.cdx
csChFnd80/05111810222D

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 13 16  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
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,466)
2466

>  <Formula> (2,466)
C29H50O2

>  <MolWeight> (2,466)
430.7061

>  <Item Name> (2,466)
Vitamin E

>  <Catalog Number> (2,466)
S4686

>  <Synonyms> (2,466)
Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (2,466)
COX,VEGFR

>  <Form> (2,466)
Free Base

>  <URL> (2,466)
http://www.selleckchem.com/products/vitamin-e.html

>  <CAS Number> (2,466)
59-02-9

>  <ALogP> (2,466)
10.44

>  <HBA_Count> (2,466)
1

>  <HBD_Count> (2,466)
1

>  <Num_RotatableBonds> (2,466)
12

$$$$
S4689 Deoxycholic acid.cdx
csChFnd80/05111810222D

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    1.2125    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   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
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 15 16  1  0  0  0  0
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 12 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
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  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 23  1  0  0  0  0
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  5 29  1  1  0  0  0
 22 30  1  6  0  0  0
  8 31  1  1  0  0  0
  9 32  1  6  0  0  0
 12 33  1  6  0  0  0
M  END
>  <Mol_ID> (2,467)
2467

>  <Formula> (2,467)
C24H40O4

>  <MolWeight> (2,467)
392.572

>  <Item Name> (2,467)
Deoxycholic acid

>  <Catalog Number> (2,467)
S4689

>  <Synonyms> (2,467)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (2,467)
Others

>  <Form> (2,467)
Free Base

>  <URL> (2,467)
http://www.selleckchem.com/products/deoxycholic-acid.html

>  <CAS Number> (2,467)
83-44-3

>  <ALogP> (2,467)
4.082

>  <HBA_Count> (2,467)
1

>  <HBD_Count> (2,467)
2

>  <Num_RotatableBonds> (2,467)
4

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/05111810222D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,468)
2468

>  <Formula> (2,468)
C18H27N3O3

>  <MolWeight> (2,468)
333.42528

>  <Item Name> (2,468)
Saxagliptin hydrate

>  <Catalog Number> (2,468)
S4697

>  <Synonyms> (2,468)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (2,468)
DPP-4

>  <Form> (2,468)
hydrate

>  <URL> (2,468)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (2,468)
945667-22-1

>  <ALogP> (2,468)
0.068

>  <HBA_Count> (2,468)
1

>  <HBD_Count> (2,468)
1

>  <Num_RotatableBonds> (2,468)
2

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/05111810222D

 31 34  0  0  0  0  0  0  0  0999 V2000
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   11.2569    3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 16  1  1  0  0  0
 19 20  1  0  0  0  0
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 23 19  1  0  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
A   31
2.5HBr
M  END
>  <Mol_ID> (2,469)
2469

>  <Formula> (2,469)
C22H30N6ORS

>  <MolWeight> (2,469)
426.5782

>  <Item Name> (2,469)
Teneligliptin hydrobromide

>  <Catalog Number> (2,469)
S4636

>  <Synonyms> (2,469)
Teneligliptin hydrobromide anhydrous

>  <Target> (2,469)
DPP-4

>  <Form> (2,469)
hydrobromide

>  <URL> (2,469)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (2,469)
906093-29-6

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$$$$
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csChFnd80/05111810222D

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Cefradine

>  <Catalog Number> (2,470)
S4671

>  <Synonyms> (2,470)
Cephradine, Sefril, Anspor, Cephradin, Velosef

>  <Target> (2,470)
Antifection

>  <Form> (2,470)
Free Base

>  <URL> (2,470)
http://www.selleckchem.com/products/cefradine.html

>  <CAS Number> (2,470)
38821-53-3

>  <ALogP> (2,470)
-2.277

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4

$$$$
CCF642.cdx
csChFnd80/05111810222D

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>  <Formula> (2,471)
C15H10N2O4S3

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378.4459

>  <Item Name> (2,471)
CCF642

>  <Catalog Number> (2,471)
S8281

>  <Synonyms> (2,471)
AC1LYELL

>  <Target> (2,471)
Thioredoxin

>  <Form> (2,471)
Free Base

>  <URL> (2,471)
http://www.selleckchem.com/products/ccf642.html

>  <CAS Number> (2,471)
346640-08-2

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4.579

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>  <HBD_Count> (2,471)
0

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4

$$$$
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csChFnd80/05111810222D

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2472

>  <Formula> (2,472)
C26H27F4N3O7

>  <MolWeight> (2,472)
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>  <Item Name> (2,472)
Emricasan (IDN-6556, PF-03491390)

>  <Catalog Number> (2,472)
S7775

>  <Synonyms> (2,472)
IDN-6556, PF 03491390, PF-03491390

>  <Target> (2,472)
Caspase

>  <Form> (2,472)
Free Base

>  <URL> (2,472)
http://www.selleckchem.com/products/emricasan-idn-6556-pf-03491390.html

>  <CAS Number> (2,472)
254750-02-2

>  <ALogP> (2,472)
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12

$$$$
Atazanavir.cdx
csChFnd80/05111810222D

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   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
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 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
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 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (2,473)
2473

>  <Formula> (2,473)
C38H52N6O7

>  <MolWeight> (2,473)
704.85548

>  <Item Name> (2,473)
Atazanavir

>  <Catalog Number> (2,473)
S4662

>  <Synonyms> (2,473)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (2,473)
HIV Protease

>  <Form> (2,473)
Free Base

>  <URL> (2,473)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (2,473)
198904-31-3

>  <ALogP> (2,473)
4.69

>  <HBA_Count> (2,473)
7

>  <HBD_Count> (2,473)
5

>  <Num_RotatableBonds> (2,473)
18

$$$$
Kanamycin sulfate.cdx
csChFnd80/05111810222D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   14.5366    8.0403    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
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  5  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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 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  1  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 16  1  0  0  0  0
  6 22  1  1  0  0  0
  2 23  1  1  0  0  0
 16 24  1  1  0  0  0
 20 25  1  1  0  0  0
 18 26  1  1  0  0  0
  1 27  1  6  0  0  0
  5 28  1  6  0  0  0
  3 29  1  6  0  0  0
  9 30  1  6  0  0  0
 19 31  1  6  0  0  0
 21 32  1  6  0  0  0
 26 33  1  0  0  0  0
 29 34  1  0  0  0  0
 13 35  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,474)
2474

>  <Formula> (2,474)
C18H38N4O15S

>  <MolWeight> (2,474)
582.57712

>  <Item Name> (2,474)
Kanamycin sulfate

>  <Catalog Number> (2,474)
S2315

>  <Synonyms> (2,474)
Kanamycin monosulfate

>  <Target> (2,474)
Antifection

>  <Form> (2,474)
sulfate

>  <URL> (2,474)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

>  <CAS Number> (2,474)
25389-94-0

>  <ALogP> (2,474)
-7.751

>  <HBA_Count> (2,474)
4

>  <HBD_Count> (2,474)
11

>  <Num_RotatableBonds> (2,474)
6

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/05111810222D

 19 21  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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  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
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 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,475)
2475

>  <Formula> (2,475)
C15H10O4

>  <MolWeight> (2,475)
254.2375

>  <Item Name> (2,475)
7,8-Dihydroxyflavone

>  <Catalog Number> (2,475)
S8319

>  <Synonyms> (2,475)
7,8-DHF

>  <Target> (2,475)
Trk receptor

>  <Form> (2,475)
Free Base

>  <URL> (2,475)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (2,475)
38183-03-8

>  <ALogP> (2,475)
2.652

>  <HBA_Count> (2,475)
2

>  <HBD_Count> (2,475)
2

>  <Num_RotatableBonds> (2,475)
1

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/05111810222D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  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
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,476)
2476

>  <Formula> (2,476)
C26H28N4O4S

>  <MolWeight> (2,476)
492.58992

>  <Item Name> (2,476)
MK-4827(Niraparib) tosylate

>  <Catalog Number> (2,476)
S7625

>  <Synonyms> (2,476)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (2,476)
PARP

>  <Form> (2,476)
Tosylate

>  <URL> (2,476)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (2,476)
1038915-73-9

>  <ALogP> (2,476)
4.267

>  <HBA_Count> (2,476)
2

>  <HBD_Count> (2,476)
2

>  <Num_RotatableBonds> (2,476)
4

$$$$
Polymyxin B sulphate.cdx
csChFnd80/05111810222D

 90 90  0  0  0  0  0  0  0  0999 V2000
   24.8282   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8182   12.5355    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   27.2182   12.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2081   11.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6081   11.5455    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   30.5981   10.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5981    9.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5880    8.1656    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   31.5880    6.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Aerosporin, PMB, Poly-RX

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>  <Form> (2,477)
sulfate

>  <URL> (2,477)
http://www.selleckchem.com/products/Polymyxin-B-sulphate.html

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1405-20-5, 4135-11-9 (free base)

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HDAC

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GTPL8918

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Akt

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Free Base

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http://www.selleckchem.com/products/ly3023414.html

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1386874-06-1

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csChFnd80/05111810222D

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>  <Target> (2,481)
HMG-CoA Reductase

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Free Base

>  <URL> (2,481)
http://www.selleckchem.com/products/sr-12813.html

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126411-39-0

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$$$$
Fatostatin.cdx
csChFnd80/05111810222D

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Fatostatin

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Fatostatin A

>  <Target> (2,482)
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hydrobromide

>  <URL> (2,482)
http://www.selleckchem.com/products/fatostatin.html

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298197-04-3

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$$$$
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csChFnd80/05111810222D

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Rivastigmine.cdx
csChFnd80/05111810222D

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>  <MolWeight> (2,484)
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>  <Item Name> (2,484)
Rivastigmine

>  <Catalog Number> (2,484)
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>  <Synonyms> (2,484)
Rivastigmine, SDZ-ENA 713, Exelon

>  <Target> (2,484)
AChR

>  <Form> (2,484)
Free Base

>  <URL> (2,484)
http://www.selleckchem.com/products/rivastigmine.html

>  <CAS Number> (2,484)
123441-03-2

>  <ALogP> (2,484)
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$$$$
AT-406.cdx
csChFnd80/05111810222D

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2485

>  <Formula> (2,485)
C32H43N5O4

>  <MolWeight> (2,485)
561.71492

>  <Item Name> (2,485)
AT-406

>  <Catalog Number> (2,485)
S2754

>  <Synonyms> (2,485)
N/A

>  <Target> (2,485)
IAP

>  <Form> (2,485)
Free Base

>  <URL> (2,485)
http://www.selleckchem.com/products/at-406.html

>  <CAS Number> (2,485)
1071992-99-8, 1071992-57-8 (HCl)

>  <ALogP> (2,485)
2.264

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4

>  <HBD_Count> (2,485)
3

>  <Num_RotatableBonds> (2,485)
9

$$$$
Epoxomicin.cdx
csChFnd80/05111810222D

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>  <Formula> (2,486)
C28H50N4O7

>  <MolWeight> (2,486)
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>  <Item Name> (2,486)
Epoxomicin (BU-4061T)

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S7038

>  <Synonyms> (2,486)
N/A

>  <Target> (2,486)
Proteasome

>  <Form> (2,486)
Free Base

>  <URL> (2,486)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

>  <CAS Number> (2,486)
134381-21-8

>  <ALogP> (2,486)
1.793

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16

$$$$
Tazobactam.cdx
csChFnd80/05111810222D

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2487

>  <Formula> (2,487)
C10H12N4O5S

>  <MolWeight> (2,487)
300.29108

>  <Item Name> (2,487)
Tazobactam

>  <Catalog Number> (2,487)
S3077

>  <Synonyms> (2,487)
N/A

>  <Target> (2,487)
Antifection

>  <Form> (2,487)
Free Base

>  <URL> (2,487)
http://www.selleckchem.com/products/tazobactam.html

>  <CAS Number> (2,487)
89786-04-9, 89785-84-2 (sodium salt)

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3

$$$$
ACCURBRON (theophylline).cdx
csChFnd80/05111810222D

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Theophylline

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S1621

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TGF-beta/Smad

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csChFnd80/05111810222D

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Etonogestrel

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S4673

>  <Target> (2,489)
Estrogen/progestogen Receptor

>  <Form> (2,489)
Free Base

>  <URL> (2,489)
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csChFnd80/05111810222D

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1

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csChFnd80/05111810222D

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Escin

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Immunology & Inflammation related

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Serine Protease

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Imiquimod.cdx
csChFnd80/05111810222D

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C14H16N4

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Imiquimod

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S1211

>  <Synonyms> (2,493)
Aldara

>  <Target> (2,493)
Immunology & Inflammation related

>  <Form> (2,493)
Free Base

>  <URL> (2,493)
http://www.selleckchem.com/products/Imiquimod.html

>  <CAS Number> (2,493)
99011-02-6

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>  <Mol_ID> (2,494)
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Octreotide Acetate

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P1017

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Acetate

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79517-01-4

$$$$
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Oxytocin (Syntocinon)

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P1029

>  <Form> (2,495)
Free Base

>  <URL> (2,495)
http://www.selleckchem.com/peptide/Oxytocin-Acetate(Syntocinon).html

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50-56-6

$$$$
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GHRP-2

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Free Base

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158861-67-7

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Bivalirudin Trifluoroacetate

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Trifluoroacetat

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128270-60-0

$$$$
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Eptifibatide Acetate

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148031-34-9

$$$$
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Lypressin Acetate

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50-57-7

$$$$
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Atosiban Acetate

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47931-85-1

$$$$
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Nafarelin Acetate

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P1061

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Acetate

>  <CAS Number> (2,502)
76932-56-4

$$$$
Ellagic acid.cdx
csChFnd80/05111810222D

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2503

>  <Formula> (2,503)
C14H6O8

>  <MolWeight> (2,503)
302.19264

>  <Item Name> (2,503)
Ellagic acid

>  <Catalog Number> (2,503)
S1327

>  <Synonyms> (2,503)
N/A

>  <Target> (2,503)
Topoisomerases

>  <Form> (2,503)
Free Base

>  <URL> (2,503)
http://www.selleckchem.com/products/Ellagic-acid.html

>  <CAS Number> (2,503)
476-66-4

>  <ALogP> (2,503)
1.584

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0

$$$$
ofloxacin.cdx
csChFnd80/05111810222D

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2504

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C18H20FN3O4

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361.3675032

>  <Item Name> (2,504)
Ofloxacin (Floxin)

>  <Catalog Number> (2,504)
S1463

>  <Synonyms> (2,504)
DL-8280, HOE-280, Exocin, Flobacin, Floxin, Floxil, Monoflocet

>  <Target> (2,504)
Topoisomerase

>  <Form> (2,504)
Free Base

>  <URL> (2,504)
http://www.selleckchem.com/products/Ofloxacin(Floxin).html

>  <CAS Number> (2,504)
82419-36-1

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$$$$
IRBESARTAN (irbesartan).cdx
csChFnd80/05111810222D

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2505

>  <Formula> (2,505)
C25H28N6O

>  <MolWeight> (2,505)
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>  <Item Name> (2,505)
Irbesartan (Avapro)

>  <Catalog Number> (2,505)
S1507

>  <Synonyms> (2,505)
BMS-186295, SR-47436

>  <Target> (2,505)
RAAS

>  <Form> (2,505)
Free Base

>  <URL> (2,505)
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>  <CAS Number> (2,505)
138402-11-6

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$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/05111810222D

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    7.2704    6.2927    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,506)
2506

>  <Formula> (2,506)
C16H18FN3O3

>  <MolWeight> (2,506)
319.3308232

>  <Item Name> (2,506)
Norfloxacin (Norxacin)

>  <Catalog Number> (2,506)
S1509

>  <Synonyms> (2,506)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin

>  <Target> (2,506)
Others

>  <Form> (2,506)
Free Base

>  <URL> (2,506)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

>  <CAS Number> (2,506)
70458-96-7

>  <ALogP> (2,506)
-1.411

>  <Num_RotatableBonds> (2,506)
3

$$$$
Amikacin hydrate.cdx
csChFnd80/05111810222D

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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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    6.9903    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 33  1  0  0  0  0
A   42
R
M  END
>  <Mol_ID> (2,507)
2507

>  <Formula> (2,507)
C22H45N5O14R

>  <MolWeight> (2,507)
603.6178

>  <Item Name> (2,507)
Amikacin hydrate

>  <Catalog Number> (2,507)
S3122

>  <Synonyms> (2,507)
N/A

>  <Target> (2,507)
Antifection

>  <Form> (2,507)
Hydrate

>  <URL> (2,507)
http://www.selleckchem.com/products/amikacin-hydrate.html

>  <CAS Number> (2,507)
1257517-67-1

>  <ALogP> (2,507)
-7.899

>  <Num_RotatableBonds> (2,507)
10

$$$$
ALENDRONATE SODIUM (alendronate sodium).cdx
csChFnd80/05111810222D

 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
    7.6729    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8811    2.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.8416    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4064    1.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0340    3.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0686   12.5658    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  1  0  0  0  0
  1  7  2  0  0  0  0
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 10 11  2  0  0  0  0
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  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,508)
2508

>  <Formula> (2,508)
C4H19NNaO10P2

>  <MolWeight> (2,508)
326.131652

>  <Item Name> (2,508)
Alendronate sodium trihydrate

>  <Catalog Number> (2,508)
S1624

>  <Synonyms> (2,508)
N/A

>  <Target> (2,508)
Others

>  <Form> (2,508)
Sodium Salt

>  <URL> (2,508)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

>  <CAS Number> (2,508)
121268-17-5

>  <ALogP> (2,508)
-1.825

>  <Num_RotatableBonds> (2,508)
5

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/05111810222D

 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
    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
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    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
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  1  2  2  0  0  0  0
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M  END
>  <Mol_ID> (2,509)
2509

>  <Formula> (2,509)
C10H13NO4

>  <MolWeight> (2,509)
211.21452

>  <Item Name> (2,509)
Methyldopa (Aldomet)

>  <Catalog Number> (2,509)
S1642

>  <Synonyms> (2,509)
Aldoril

>  <Target> (2,509)
Others

>  <Form> (2,509)
Free Base

>  <URL> (2,509)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

>  <CAS Number> (2,509)
555-30-6

>  <ALogP> (2,509)
-1.778

>  <Num_RotatableBonds> (2,509)
3

$$$$
DEMADEX (torsemide).cdx
csChFnd80/05111810222D

 24 25  0  0  0  0  0  0  0  0999 V2000
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    7.2494    4.8976    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
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   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
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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
  2  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,510)
2510

>  <Formula> (2,510)
C16H20N4O3S

>  <MolWeight> (2,510)
348.42

>  <Item Name> (2,510)
Torsemide (Demadex)

>  <Catalog Number> (2,510)
S1698

>  <Synonyms> (2,510)
Demadex

>  <Target> (2,510)
Others

>  <Form> (2,510)
Free Base

>  <URL> (2,510)
http://www.selleckchem.com/products/Torsemide(Demadex).html

>  <CAS Number> (2,510)
56211-40-6

>  <ALogP> (2,510)
2.133

>  <Num_RotatableBonds> (2,510)
5

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,511)
2511

>  <Formula> (2,511)
C24H30O6

>  <MolWeight> (2,511)
414.4914

>  <Item Name> (2,511)
Eplerenone

>  <Catalog Number> (2,511)
S1707

>  <Synonyms> (2,511)
Inspra

>  <Target> (2,511)
Glucocorticoid Receptor

>  <Form> (2,511)
Free Base

>  <URL> (2,511)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

>  <CAS Number> (2,511)
107724-20-9

>  <ALogP> (2,511)
2.16

>  <Num_RotatableBonds> (2,511)
2

$$$$
R 788.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,512)
2512

>  <Formula> (2,512)
C23H24FN6Na2O9P

>  <MolWeight> (2,512)
624.4231642

>  <Item Name> (2,512)
R935788 (Fostamatinib disodium)

>  <Catalog Number> (2,512)
S2206

>  <Synonyms> (2,512)
N/A

>  <Target> (2,512)
Syk

>  <Form> (2,512)
Sodium Salt

>  <URL> (2,512)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

>  <CAS Number> (2,512)
1025687-58-4

>  <ALogP> (2,512)
1.281

>  <Num_RotatableBonds> (2,512)
10

$$$$
3.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,513)
2513

>  <Formula> (2,513)
C26H24F4N6O

>  <MolWeight> (2,513)
512.5019728

>  <Item Name> (2,513)
Taladegib (LY2940680)

>  <Catalog Number> (2,513)
S2157

>  <Synonyms> (2,513)
N/A

>  <Target> (2,513)
Hedgehog, Smoothened

>  <Form> (2,513)
Free Base

>  <URL> (2,513)
http://www.selleckchem.com/products/ly2940680.html

>  <CAS Number> (2,513)
1258861-20-9

>  <ALogP> (2,513)
4.892

>  <Num_RotatableBonds> (2,513)
5

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,514)
2514

>  <Formula> (2,514)
C25H29Cl3N2

>  <MolWeight> (2,514)
463.87016

>  <Item Name> (2,514)
Meclizine dihydrochloride

>  <Catalog Number> (2,514)
S1986

>  <Synonyms> (2,514)
N/A

>  <Target> (2,514)
Others

>  <Form> (2,514)
Dihydrochloride

>  <URL> (2,514)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

>  <CAS Number> (2,514)
1104-22-9

>  <ALogP> (2,514)
6.971

>  <Num_RotatableBonds> (2,514)
5

$$$$
Trazodone hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,515)
2515

>  <Formula> (2,515)
C19H23Cl2N5O

>  <MolWeight> (2,515)
408.32482

>  <Item Name> (2,515)
Trazodone hydrochloride (Desyrel)

>  <Catalog Number> (2,515)
S2582

>  <Synonyms> (2,515)
N/A

>  <Target> (2,515)
5-HT Receptor

>  <Form> (2,515)
Hydrochloride

>  <URL> (2,515)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

>  <CAS Number> (2,515)
25332-39-2

>  <ALogP> (2,515)
2.8

>  <Num_RotatableBonds> (2,515)
5

$$$$
Enrofloxacin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,516)
2516

>  <Formula> (2,516)
C19H22FN3O3

>  <MolWeight> (2,516)
359.3946832

>  <Item Name> (2,516)
Enrofloxacin

>  <Catalog Number> (2,516)
S3059

>  <Synonyms> (2,516)
N/A

>  <Target> (2,516)
Antifection

>  <Form> (2,516)
Free Base

>  <URL> (2,516)
http://www.selleckchem.com/products/enrofloxacin.html

>  <CAS Number> (2,516)
93106-60-6

>  <ALogP> (2,516)
-0.715

>  <Num_RotatableBonds> (2,516)
4

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/05111810222D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,517)
2517

>  <Formula> (2,517)
C20H18ClF2N3O3

>  <MolWeight> (2,517)
421.8250264

>  <Item Name> (2,517)
Sarafloxacin HCl

>  <Catalog Number> (2,517)
S1977

>  <Synonyms> (2,517)
N/A

>  <Target> (2,517)
Antifection

>  <Form> (2,517)
Hydrochloride

>  <URL> (2,517)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

>  <CAS Number> (2,517)
91296-87-6

>  <ALogP> (2,517)
0.422

>  <Num_RotatableBonds> (2,517)
3

$$$$
Vinpocetine.cdx
csChFnd80/05111810222D

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 10 25  1  6  0  0  0
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M  END
>  <Mol_ID> (2,518)
2518

>  <Formula> (2,518)
C22H26N2O2

>  <MolWeight> (2,518)
350.45404

>  <Item Name> (2,518)
Vinpocetine (Cavinton)

>  <Catalog Number> (2,518)
S2110

>  <Synonyms> (2,518)
N/A

>  <Target> (2,518)
Sodium Channel

>  <Form> (2,518)
Free Base

>  <URL> (2,518)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

>  <CAS Number> (2,518)
42971-09-5

>  <ALogP> (2,518)
4.294

>  <Num_RotatableBonds> (2,518)
4

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/05111810222D

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    9.8962    8.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3030    8.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0142    7.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2978    6.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0801    8.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,519)
2519

>  <Formula> (2,519)
C25H26Cl3N7O

>  <MolWeight> (2,519)
546.87924

>  <Item Name> (2,519)
CP-945598 HCl

>  <Catalog Number> (2,519)
S8012

>  <Synonyms> (2,519)
N/A

>  <Target> (2,519)
Cannabinoid Receptor

>  <Form> (2,519)
Hydrochloride

>  <URL> (2,519)
http://www.selleckchem.com/products/cp-945598-hcl.html

>  <CAS Number> (2,519)
686347-12-6

>  <ALogP> (2,519)
4.732

>  <Num_RotatableBonds> (2,519)
6

$$$$
Chlortetracycline HCl.cdx
csChFnd80/05111810222D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2888    5.8848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2888    4.4798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5023    6.5653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0863    6.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    3.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7155    5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8709    5.8848    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,520)
2520

>  <Formula> (2,520)
C22H24Cl2N2O8

>  <MolWeight> (2,520)
515.34056

>  <Item Name> (2,520)
Chlortetracycline HCl

>  <Catalog Number> (2,520)
S4156

>  <Synonyms> (2,520)
N/A

>  <Target> (2,520)
Antifection

>  <Form> (2,520)
Hydrochloride

>  <URL> (2,520)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

>  <CAS Number> (2,520)
64-72-2

>  <ALogP> (2,520)
0.152

>  <Num_RotatableBonds> (2,520)
2

$$$$
Colistin sulfate.cdx
csChFnd80/05111810222D

187182  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,521)
2521

>  <Formula> (2,521)
C104H206N32O46S5

>  <MolWeight> (2,521)
2801.26024

>  <Item Name> (2,521)
Colistin Sulfate

>  <Catalog Number> (2,521)
S4029

>  <Synonyms> (2,521)
N/A

>  <Target> (2,521)
Antifection

>  <Form> (2,521)
Sulfate

>  <URL> (2,521)
http://www.selleckchem.com/products/colistin-sulfate.html

>  <CAS Number> (2,521)
1264-72-8

>  <ALogP> (2,521)
-17.127

>  <Num_RotatableBonds> (2,521)
56

$$$$
14028-44-5.cdx
csChFnd80/05111810222D

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C17H16ClN3O

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313.78144

>  <Item Name> (2,522)
Amoxapine

>  <Catalog Number> (2,522)
S4218

>  <Synonyms> (2,522)
N/A

>  <Target> (2,522)
GlyT

>  <Form> (2,522)
Free Base

>  <URL> (2,522)
http://www.selleckchem.com/products/amoxapine.html

>  <CAS Number> (2,522)
14028-44-5

>  <ALogP> (2,522)
2.897

>  <Num_RotatableBonds> (2,522)
1

$$$$
Minocycline hydrochloride.cdx
csChFnd80/05111810222D

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2523

>  <Formula> (2,523)
C23H28ClN3O7

>  <MolWeight> (2,523)
493.93732

>  <Item Name> (2,523)
Minocycline HCl

>  <Catalog Number> (2,523)
S4226

>  <Synonyms> (2,523)
N/A

>  <Target> (2,523)
Antifectio

>  <Form> (2,523)
Hydrochloride

>  <URL> (2,523)
http://www.selleckchem.com/products/minocycline-hcl.html

>  <CAS Number> (2,523)
13614-98-7

>  <ALogP> (2,523)
0.479

>  <Num_RotatableBonds> (2,523)
3

$$$$
INVEGA (paliperidone).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,524)
2524

>  <Formula> (2,524)
C23H27FN4O3

>  <MolWeight> (2,524)
426.4838832

>  <Item Name> (2,524)
Paliperidone

>  <Catalog Number> (2,524)
S1724

>  <Synonyms> (2,524)
N/A

>  <Target> (2,524)
Dopamine Receptor

>  <Form> (2,524)
Free Base

>  <URL> (2,524)
http://www.selleckchem.com/products/Paliperidone(Invega).html

>  <CAS Number> (2,524)
144598-75-4

>  <ALogP> (2,524)
2.53

>  <Num_RotatableBonds> (2,524)
4

$$$$
s4030.cdx
csChFnd80/05111810222D

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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> (2,525)
2525

>  <Formula> (2,525)
C27H64N7O11R4S

>  <MolWeight> (2,525)
694.90236

>  <Item Name> (2,525)
Gentamicin Sulfate

>  <Catalog Number> (2,525)
S4030

>  <Synonyms> (2,525)
NSC-82261, SCH9724

>  <Target> (2,525)
Antifection

>  <Form> (2,525)
Sulfate

>  <URL> (2,525)
http://www.selleckchem.com/products/gentamicin-sulfate.html

>  <CAS Number> (2,525)
1405-41-0

>  <ALogP> (2,525)
-1.703

>  <Num_RotatableBonds> (2,525)
6

$$$$
Molidustat(BAY 85-3934).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,526)
2526

>  <Formula> (2,526)
C13H14N8O2

>  <MolWeight> (2,526)
314.30266

>  <Item Name> (2,526)
Molidustat(BAY 85-3934)

>  <Catalog Number> (2,526)
S8138

>  <Synonyms> (2,526)
N/A

>  <Target> (2,526)
HIF

>  <Form> (2,526)
Free Base

>  <URL> (2,526)
http://www.selleckchem.com/products/molidustat-(bay85-3934).html

>  <CAS Number> (2,526)
1154028-82-6

>  <ALogP> (2,526)
-0.889

>  <Num_RotatableBonds> (2,526)
3

$$$$
SB 271046 hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,527)
2527

>  <Formula> (2,527)
C20H23Cl2N3O3S2

>  <MolWeight> (2,527)
488.45092

>  <Item Name> (2,527)
SB 271046 hydrochloride

>  <Catalog Number> (2,527)
S2856

>  <Synonyms> (2,527)
N/A

>  <Target> (2,527)
5-HT Receptor

>  <Form> (2,527)
hydrochloride

>  <URL> (2,527)
http://www.selleckchem.com/products/sb-271046.html

>  <CAS Number> (2,527)
209481-24-3

>  <ALogP> (2,527)
4.403

>  <HBA_Count> (2,527)
3

>  <HBD_Count> (2,527)
2

>  <Num_RotatableBonds> (2,527)
5

$$$$
SCR7.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,528)
2528

>  <Formula> (2,528)
C18H12N4OS

>  <MolWeight> (2,528)
332.37908

>  <Item Name> (2,528)
SCR7

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S7742

>  <Synonyms> (2,528)
N/A

>  <Target> (2,528)
DNA/RNA Synthesis

>  <Form> (2,528)
Free Base

>  <URL> (2,528)
http://www.selleckchem.com/products/scr7.html

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1533426-72-0

>  <ALogP> (2,528)
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2

>  <Num_RotatableBonds> (2,528)
2

$$$$
Imidapril hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,529)
2529

>  <Formula> (2,529)
C20H28ClN3O6

>  <MolWeight> (2,529)
441.90582

>  <Item Name> (2,529)
Imidapril HCl

>  <Catalog Number> (2,529)
S2109

>  <Target> (2,529)
RAAS

>  <Form> (2,529)
Hydrochloride

>  <URL> (2,529)
http://www.selleckchem.com/products/imidapril-tanatril.html

>  <CAS Number> (2,529)
89371-37-9

>  <ALogP> (2,529)
-1.197

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10

$$$$
PFI-2.cdx
csChFnd80/05111810222D

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    4.8497    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    8.2280    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  3 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  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  2  0  0  0  0
 14 20  1  6  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
 25 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
 17 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 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,530)
2530

>  <Formula> (2,530)
C23H26ClF4N3O3S

>  <MolWeight> (2,530)
535.9824528

>  <Item Name> (2,530)
PFI-2 HCl

>  <Catalog Number> (2,530)
S7294

>  <Target> (2,530)
Histone Methyltransferase

>  <Form> (2,530)
Hydrochloride

>  <URL> (2,530)
http://www.selleckchem.com/products/pfi-2.html

>  <CAS Number> (2,530)
1627676-59-8

>  <ALogP> (2,530)
3.268

>  <HBA_Count> (2,530)
3

>  <HBD_Count> (2,530)
2

>  <Num_RotatableBonds> (2,530)
7

$$$$
S4678 Povidone iodine.cdx
csChFnd80/05111810222D

 12 10  0  0  0  0  0  0  0  0999 V2000
    0.0756    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    3.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4165    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    2.4063    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
A   11
n
A   12
xI2
M  END
>  <Mol_ID> (2,531)
2531

>  <Formula> (2,531)
C8H15NOR2

>  <MolWeight> (2,531)
141.2108

>  <Item Name> (2,531)
Povidone iodine

>  <Catalog Number> (2,531)
S4678

>  <Synonyms> (2,531)
Betadine, PVP iodine, PVP-I, Isodine

>  <Target> (2,531)
Antifection

>  <Form> (2,531)
Free Base

>  <URL> (2,531)
http://www.selleckchem.com/products/povidone-iodine.html

>  <CAS Number> (2,531)
25655-41-8

>  <ALogP> (2,531)
0

>  <HBA_Count> (2,531)
0

>  <HBD_Count> (2,531)
0

>  <Num_RotatableBonds> (2,531)
0

$$$$
Tenovin-6.cdx
csChFnd80/05111810222D

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    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
    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
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 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
M  END
>  <Mol_ID> (2,532)
2532

>  <Formula> (2,532)
C25H34N4O2S

>  <MolWeight> (2,532)
454.62806

>  <Item Name> (2,532)
Tenovin-6

>  <Catalog Number> (2,532)
S4900

>  <Synonyms> (2,532)
N/A

>  <Target> (2,532)
p53,Sirtuin

>  <Form> (2,532)
Free Base

>  <URL> (2,532)
http://www.selleckchem.com/products/tenovin-6.html

>  <CAS Number> (2,532)
1011557-82-6

>  <ALogP> (2,532)
5.7

>  <HBA_Count> (2,532)
2

>  <HBD_Count> (2,532)
3

>  <Num_RotatableBonds> (2,532)
11

$$$$
Propafenone(Rytmonorm) HCl.cdx
csChFnd80/05111810222D

 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  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 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    4.1927    0.0000 O   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 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 C   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
    8.4702    4.1951    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
   10.8951    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2666    0.6392    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  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,533)
2533

>  <Formula> (2,533)
C21H28ClNO3

>  <MolWeight> (2,533)
377.90492

>  <Item Name> (2,533)
Propafenone HCl

>  <Catalog Number> (2,533)
S2500

>  <Synonyms> (2,533)
Rythmol SR, Rytmonorm

>  <Target> (2,533)
Sodium Channel

>  <Form> (2,533)
Hydrochloride

>  <URL> (2,533)
http://www.selleckchem.com/products/Propafenone(Rytmonorm).html

>  <CAS Number> (2,533)
34183-22-7

>  <ALogP> (2,533)
3.673

>  <HBA_Count> (2,533)
2

>  <HBD_Count> (2,533)
2

>  <Num_RotatableBonds> (2,533)
11

$$$$
Vinblastine sulfate.cdx
csChFnd80/05111810222D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,534)
2534

>  <Formula> (2,534)
C46H60N4O13S

>  <MolWeight> (2,534)
909.0526

>  <Item Name> (2,534)
Vinblastine sulfate

>  <Catalog Number> (2,534)
S4505

>  <Synonyms> (2,534)
NSC49842

>  <Target> (2,534)
Microtubule Associated

>  <Form> (2,534)
Free Base

>  <URL> (2,534)
http://www.selleckchem.com/products/vinblastine-sulfate.html

>  <CAS Number> (2,534)
143-67-9

>  <ALogP> (2,534)
4.28

>  <HBA_Count> (2,534)
7

>  <HBD_Count> (2,534)
1

>  <Num_RotatableBonds> (2,534)
10

$$$$
Prochlorperazine dimaleate salt.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,535)
2535

>  <Formula> (2,535)
C28H32ClN3O8S

>  <MolWeight> (2,535)
606.08698

>  <Item Name> (2,535)
Prochlorperazine dimaleate salt

>  <Catalog Number> (2,535)
S4631

>  <Synonyms> (2,535)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (2,535)
Dopamine Receptor

>  <Form> (2,535)
dimaleate

>  <URL> (2,535)
http://www.selleckchem.com/products/prochlorperazine.html

>  <CAS Number> (2,535)
84-02-6

>  <ALogP> (2,535)
-1.295

>  <HBA_Count> (2,535)
4

>  <HBD_Count> (2,535)
0

>  <Num_RotatableBonds> (2,535)
8

$$$$
NS-187.cdx
csChFnd80/05111810222D

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  6 37  1  0  0  0  0
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 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,536)
2536

>  <Formula> (2,536)
C30H31F3N8O

>  <MolWeight> (2,536)
576.6153496

>  <Item Name> (2,536)
Bafetinib (INNO-406)

>  <Catalog Number> (2,536)
S1369

>  <Synonyms> (2,536)
NS-187

>  <Target> (2,536)
Abl,Lyn

>  <Form> (2,536)
Free Base

>  <URL> (2,536)
http://www.selleckchem.com/products/Bafetinib.html

>  <CAS Number> (2,536)
859212-16-1

>  <ALogP> (2,536)
4.197

>  <HBA_Count> (2,536)
5

>  <HBD_Count> (2,536)
2

>  <Num_RotatableBonds> (2,536)
9

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/05111810222D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,537)
2537

>  <Formula> (2,537)
C5H5N5S

>  <MolWeight> (2,537)
167.1917

>  <Item Name> (2,537)
Thioguanine

>  <Catalog Number> (2,537)
S1774

>  <Synonyms> (2,537)
6-Thioguanine

>  <Target> (2,537)
Others

>  <Form> (2,537)
Free Base

>  <URL> (2,537)
http://www.selleckchem.com/products/Thioguanine.html

>  <CAS Number> (2,537)
154-42-7

>  <ALogP> (2,537)
0.236

>  <HBA_Count> (2,537)
2

>  <HBD_Count> (2,537)
3

>  <Num_RotatableBonds> (2,537)
0

$$$$
Thiotepa.cdx
csChFnd80/05111810222D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,538)
2538

>  <Formula> (2,538)
C6H12N3PS

>  <MolWeight> (2,538)
189.218341

>  <Item Name> (2,538)
Thiotepa (Thioplex)

>  <Catalog Number> (2,538)
S1775

>  <Synonyms> (2,538)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide

>  <Target> (2,538)
Others

>  <Form> (2,538)
Free Base

>  <URL> (2,538)
http://www.selleckchem.com/products/Thiotepa(Thioplex).html

>  <CAS Number> (2,538)
52-24-4

>  <ALogP> (2,538)
-0.762

>  <HBA_Count> (2,538)
0

>  <HBD_Count> (2,538)
0

>  <Num_RotatableBonds> (2,538)
3

$$$$
Butylscopolamine bromide.cdx
csChFnd80/05111810222D

 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
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    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
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1549    9.1527    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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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
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 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
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 10 24  1  1  0  0  0
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 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,539)
2539

>  <Formula> (2,539)
C21H30BrNO4

>  <MolWeight> (2,539)
440.3712

>  <Item Name> (2,539)
Butylscopolamine bromide (Scopolamine butylb

>  <Catalog Number> (2,539)
S2378

>  <Synonyms> (2,539)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (2,539)
Others

>  <Form> (2,539)
Bromide

>  <URL> (2,539)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).h

>  <CAS Number> (2,539)
149-64-4

>  <ALogP> (2,539)
-1.62

>  <HBA_Count> (2,539)
3

>  <HBD_Count> (2,539)
1

>  <Num_RotatableBonds> (2,539)
8

$$$$
Arry-380.cdx
csChFnd80/05111810222D

 41 46  0  0  0  0  0  0  0  0999 V2000
   10.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    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
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    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
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    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
   14.6923    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7710    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9834    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7014   11.1119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1320   12.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2708    9.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9804   11.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,540)
2540

>  <Formula> (2,540)
C29H27N7O4S

>  <MolWeight> (2,540)
569.63418

>  <Item Name> (2,540)
HER2 Inhibitor 1

>  <Catalog Number> (2,540)
S2752

>  <Synonyms> (2,540)
N/A

>  <Target> (2,540)
HER2, EGFR

>  <Form> (2,540)
Free Base

>  <URL> (2,540)
http://www.selleckchem.com/products/arry-380.html

>  <CAS Number> (2,540)
937265-83-3

>  <ALogP> (2,540)
4.446

>  <HBA_Count> (2,540)
8

>  <HBD_Count> (2,540)
2

>  <Num_RotatableBonds> (2,540)
10

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/05111810222D

 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
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    3.2306    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,541)
2541

>  <Formula> (2,541)
C41H42N4O8

>  <MolWeight> (2,541)
718.79418

>  <Item Name> (2,541)
Verteporfin (Visudyne)

>  <Catalog Number> (2,541)
S1786

>  <Synonyms> (2,541)
Visudyne

>  <Target> (2,541)
5-alpha Reductase

>  <Form> (2,541)
Free Base

>  <URL> (2,541)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

>  <CAS Number> (2,541)
129497-78-5

>  <ALogP> (2,541)
7.789

>  <HBA_Count> (2,541)
9

>  <HBD_Count> (2,541)
2

>  <Num_RotatableBonds> (2,541)
12

$$$$
MLN-4924.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,542)
2542

>  <Formula> (2,542)
C21H25N5O4S

>  <MolWeight> (2,542)
443.5193

>  <Item Name> (2,542)
Pevonedistat (MLN4924)

>  <Catalog Number> (2,542)
S7109

>  <Synonyms> (2,542)
N/A

>  <Target> (2,542)
E1 Activating

>  <Form> (2,542)
Free Base

>  <URL> (2,542)
http://www.selleckchem.com/products/mln-4924.html

>  <CAS Number> (2,542)
905579-51-3

>  <ALogP> (2,542)
1.543

>  <HBA_Count> (2,542)
3

>  <HBD_Count> (2,542)
3

>  <Num_RotatableBonds> (2,542)
6

$$$$
Vitamin A acetate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,543)
2543

>  <Formula> (2,543)
C22H32O2

>  <MolWeight> (2,543)
328.48828

>  <Item Name> (2,543)
Vitamin A Acetate

>  <Catalog Number> (2,543)
S4083

>  <Synonyms> (2,543)
N/A

>  <Target> (2,543)
Others

>  <Form> (2,543)
Free Base

>  <URL> (2,543)
http://www.selleckchem.com/products/vitamin-a-acetate.html

>  <CAS Number> (2,543)
127-47-9

>  <ALogP> (2,543)
5.695

>  <HBA_Count> (2,543)
2

>  <HBD_Count> (2,543)
0

>  <Num_RotatableBonds> (2,543)
7

$$$$
Latrepirdine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,544)
2544

>  <Formula> (2,544)
C21H27Cl2N3

>  <MolWeight> (2,544)
392.36518

>  <Item Name> (2,544)
Latrepirdine 2HCl

>  <Catalog Number> (2,544)
S1245

>  <Synonyms> (2,544)
Dimebolin

>  <Target> (2,544)
GluR

>  <Form> (2,544)
Dihydrochloride

>  <URL> (2,544)
http://www.selleckchem.com/products/Dimebon.html

>  <CAS Number> (2,544)
97657-92-6

>  <ALogP> (2,544)
4.769

>  <HBA_Count> (2,544)
1

>  <HBD_Count> (2,544)
0

>  <Num_RotatableBonds> (2,544)
3

$$$$
LGX818.cdx
csChFnd80/05111810222D

 36 38  0  0  0  0  0  0  0  0999 V2000
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$$$$
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M  CFW  13 B_NG_STER 2
M  END
>  <Mol_ID> (2,548)
2548

>  <Formula> (2,548)
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458.54396

>  <Item Name> (2,548)
Fumagillin

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S7784

>  <Synonyms> (2,548)
N/A

>  <Target> (2,548)
Others

>  <Form> (2,548)
Free Base

>  <URL> (2,548)
http://www.selleckchem.com/products/fumagillin.html

>  <CAS Number> (2,548)
23110-15-8

>  <ALogP> (2,548)
3.421

>  <HBA_Count> (2,548)
6

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0

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11

$$$$
STA-21.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,549)
2549

>  <Formula> (2,549)
C19H14O4

>  <MolWeight> (2,549)
306.31206

>  <Item Name> (2,549)
STA-21

>  <Catalog Number> (2,549)
S7951

>  <Synonyms> (2,549)
N/A

>  <Target> (2,549)
STAT

>  <Form> (2,549)
Free Base

>  <URL> (2,549)
http://www.selleckchem.com/products/sta-21.html

>  <CAS Number> (2,549)
111540-00-2

>  <ALogP> (2,549)
3.339

>  <HBA_Count> (2,549)
3

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1

>  <Num_RotatableBonds> (2,549)
0

$$$$
Chaetocin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,550)
2550

>  <Formula> (2,550)
C30H28N6O6S4

>  <MolWeight> (2,550)
696.83992

>  <Item Name> (2,550)
Chaetocin

>  <Catalog Number> (2,550)
S8068

>  <Synonyms> (2,550)
N/A

>  <Target> (2,550)
Histone Methyltransferase

>  <Form> (2,550)
Free Base

>  <URL> (2,550)
http://www.selleckchem.com/products/chaetocin.html

>  <CAS Number> (2,550)
28097-03-2

>  <ALogP> (2,550)
1.621

>  <HBA_Count> (2,550)
4

>  <HBD_Count> (2,550)
4

>  <Num_RotatableBonds> (2,550)
3

$$$$
midostaurin(pkc412).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,551)
2551

>  <Formula> (2,551)
C35H30N4O4

>  <MolWeight> (2,551)
570.6371

>  <Item Name> (2,551)
Midostaurin(PKC412)

>  <Catalog Number> (2,551)
S8064

>  <Synonyms> (2,551)
N/A

>  <Target> (2,551)
PKC

>  <Form> (2,551)
Free Base

>  <URL> (2,551)
http://www.selleckchem.com/products/midostaurin-pkc412.html

>  <CAS Number> (2,551)
120685-11-2

>  <ALogP> (2,551)
5.279

>  <HBA_Count> (2,551)
4

>  <HBD_Count> (2,551)
1

>  <Num_RotatableBonds> (2,551)
3

$$$$
MRT68921.cdx
csChFnd80/05111810222D

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A   35
xHCl
M  END
>  <Mol_ID> (2,552)
2552

>  <Formula> (2,552)
C26H36N6O2R

>  <MolWeight> (2,552)
464.60304

>  <Item Name> (2,552)
MRT67307 HCl

>  <Catalog Number> (2,552)
S7948

>  <Synonyms> (2,552)
N/A

>  <Target> (2,552)
I¦ÊB/IKK

>  <Form> (2,552)
hydrochloride

>  <URL> (2,552)
http://www.selleckchem.com/products/mrt67307.html

>  <CAS Number> (2,552)
1190378-57-4 (free-base)

>  <ALogP> (2,552)
4.257

>  <HBA_Count> (2,552)
4

>  <HBD_Count> (2,552)
3

>  <Num_RotatableBonds> (2,552)
11

$$$$
Z-IETD-FMK.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,553)
2553

>  <Formula> (2,553)
C32H44F4N4O13

>  <MolWeight> (2,553)
768.7043728

>  <Item Name> (2,553)
Z-IETD-FMK

>  <Catalog Number> (2,553)
S7314

>  <Synonyms> (2,553)
Caspase-8 Inhibitor

>  <Target> (2,553)
Caspase

>  <Form> (2,553)
trifluoroacetat

>  <URL> (2,553)
http://www.selleckchem.com/products/z-ietd-fmk.html

>  <CAS Number> (2,553)
210344-98-2

>  <ALogP> (2,553)
1.773

>  <HBA_Count> (2,553)
11

>  <HBD_Count> (2,553)
5

>  <Num_RotatableBonds> (2,553)
23

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/05111810222D

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$$$$
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csChFnd80/05111810222D

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N/A

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DNA/RNA Synthesis

>  <Form> (2,555)
Free Base

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482333-74-4

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PRIMA-1.cdx
csChFnd80/05111810222D

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2,2-Bis(hydroxymethyl)-3-quinuclidinone

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p53

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Free Base

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SQ22536.cdx
csChFnd80/05111810222D

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9-(tetrahydrofuran-2-yl)-9h-purin-6-amine

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cAMP

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Free Base

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17318-31-9

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1

$$$$
LY333531.cdx
csChFnd80/05111810222D

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LY333531 HCl

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Ruboxistaurin

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PKC

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hydrochloride

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169939-93-9

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$$$$
FRAX486.cdx
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M  END
>  <Mol_ID> (2,563)
2563

>  <Formula> (2,563)
C28H28ClN3O3

>  <MolWeight> (2,563)
489.99322

>  <Item Name> (2,563)
SIS3 HCl

>  <Catalog Number> (2,563)
S7959

>  <Synonyms> (2,563)
N/A

>  <Target> (2,563)
TGF-beta/Smad

>  <Form> (2,563)
hydrochloride

>  <URL> (2,563)
http://www.selleckchem.com/products/sis3.html

>  <CAS Number> (2,563)
521984-48-5

>  <ALogP> (2,563)
5.076

>  <HBA_Count> (2,563)
4

>  <HBD_Count> (2,563)
0

>  <Num_RotatableBonds> (2,563)
5

$$$$
MK-4101.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,564)
2564

>  <Formula> (2,564)
C24H24F5N5O

>  <MolWeight> (2,564)
493.472276

>  <Item Name> (2,564)
MK-4101

>  <Catalog Number> (2,564)
S8200

>  <Synonyms> (2,564)
N/A

>  <Target> (2,564)
Hedgehog/Smoothened

>  <Form> (2,564)
Free Base

>  <URL> (2,564)
http://www.selleckchem.com/products/mk-4101.html

>  <CAS Number> (2,564)
935273-79-3

>  <ALogP> (2,564)
4.784

>  <HBA_Count> (2,564)
5

>  <HBD_Count> (2,564)
0

>  <Num_RotatableBonds> (2,564)
5

$$$$
VO-Ohpic.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,565)
2565

>  <Formula> (2,565)
C12H15N2O11V

>  <MolWeight> (2,565)
414.1958

>  <Item Name> (2,565)
VO-Ohpic trihydrate

>  <Catalog Number> (2,565)
S8174

>  <Synonyms> (2,565)
N/A

>  <Target> (2,565)
Others

>  <Form> (2,565)
trihydrate

>  <URL> (2,565)
http://www.selleckchem.com/products/vo-ohpic.html

>  <CAS Number> (2,565)
476310-60-8

>  <ALogP> (2,565)
-0.342

>  <HBA_Count> (2,565)
7

>  <HBD_Count> (2,565)
1

>  <Num_RotatableBonds> (2,565)
0

$$$$
S4704 D-(+)-Cellobiose.cdx
csChFnd80/05111810222D

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M  CFW   2 BOND_GSTEREO 5
M  CFW  13 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,566)
2566

>  <Formula> (2,566)
C12H22O11

>  <MolWeight> (2,566)
342.29648

>  <Item Name> (2,566)
D-(+)-Cellobiose

>  <Catalog Number> (2,566)
S4704

>  <Synonyms> (2,566)
Cellobiose|Cellose|Beta-Cellobiose|D-Cellobiose

>  <Target> (2,566)
Others

>  <Form> (2,566)
Free Base

>  <URL> (2,566)
http://www.selleckchem.com/products/d-cellobiose.html

>  <CAS Number> (2,566)
528-50-7

>  <ALogP> (2,566)
-4.261

>  <HBA_Count> (2,566)
3

>  <HBD_Count> (2,566)
7

>  <Num_RotatableBonds> (2,566)
4

$$$$
S4727 Cinnarizine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,567)
2567

>  <Formula> (2,567)
C26H28N2

>  <MolWeight> (2,567)
368.51392

>  <Item Name> (2,567)
Cinnarizine

>  <Catalog Number> (2,567)
S4727

>  <Synonyms> (2,567)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (2,567)
Calcium Channel

>  <Form> (2,567)
Free Base

>  <URL> (2,567)
http://www.selleckchem.com/products/cinnarizine.html

>  <CAS Number> (2,567)
298-57-7

>  <ALogP> (2,567)
5.524

>  <HBA_Count> (2,567)
0

>  <HBD_Count> (2,567)
0

>  <Num_RotatableBonds> (2,567)
6

$$$$
S4716 Evans Blue.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,568)
2568

>  <Formula> (2,568)
C34H24N6Na4O14S4

>  <MolWeight> (2,568)
960.80524

>  <Item Name> (2,568)
Evans Blue

>  <Catalog Number> (2,568)
S4716

>  <Synonyms> (2,568)
Direct Blue 53

>  <Target> (2,568)
GluR

>  <Form> (2,568)
sodium salt

>  <URL> (2,568)
http://www.selleckchem.com/products/evans-blue.html

>  <CAS Number> (2,568)
314-13-6

>  <ALogP> (2,568)
6.593

>  <HBA_Count> (2,568)
8

>  <HBD_Count> (2,568)
4

>  <Num_RotatableBonds> (2,568)
13

$$$$
S4711 Esculetin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,569)
2569

>  <Formula> (2,569)
C9H6O4

>  <MolWeight> (2,569)
178.14154

>  <Item Name> (2,569)
Esculetin

>  <Catalog Number> (2,569)
S4711

>  <Synonyms> (2,569)
Cichorigenin|Aesculetin

>  <Target> (2,569)
Others

>  <Form> (2,569)
Free Base

>  <URL> (2,569)
http://www.selleckchem.com/products/esculetin.html

>  <CAS Number> (2,569)
305-01-1

>  <ALogP> (2,569)
1.415

>  <HBA_Count> (2,569)
2

>  <HBD_Count> (2,569)
2

>  <Num_RotatableBonds> (2,569)
0

$$$$
S4719 Kynurenic acid.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,570)
2570

>  <Formula> (2,570)
C10H7NO3

>  <MolWeight> (2,570)
189.16748

>  <Item Name> (2,570)
Kynurenic acid

>  <Catalog Number> (2,570)
S4719

>  <Synonyms> (2,570)
Quinurenic acid|Kynurenate

>  <Target> (2,570)
Others

>  <Form> (2,570)
Free Base

>  <URL> (2,570)
http://www.selleckchem.com/products/kynurenic-acid.html

>  <CAS Number> (2,570)
492-27-3

>  <ALogP> (2,570)
1.832

>  <HBA_Count> (2,570)
2

>  <HBD_Count> (2,570)
1

>  <Num_RotatableBonds> (2,570)
1

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,571)
2571

>  <Formula> (2,571)
C17H14N2

>  <MolWeight> (2,571)
246.30646

>  <Item Name> (2,571)
3,3'-Diindolylmethane

>  <Catalog Number> (2,571)
S4728

>  <Synonyms> (2,571)
DIM

>  <Target> (2,571)
Others

>  <Form> (2,571)
Free Base

>  <URL> (2,571)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

>  <CAS Number> (2,571)
1968-05-4

>  <ALogP> (2,571)
4.391

>  <HBA_Count> (2,571)
0

>  <HBD_Count> (2,571)
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>  <Num_RotatableBonds> (2,571)
2

$$$$
S4717 Isatin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,572)
2572

>  <Formula> (2,572)
C8H5NO2

>  <MolWeight> (2,572)
147.1308

>  <Item Name> (2,572)
Isatin

>  <Catalog Number> (2,572)
S4717

>  <Synonyms> (2,572)
2,3-Indolinedione

>  <Target> (2,572)
MAO

>  <Form> (2,572)
Free Base

>  <URL> (2,572)
http://www.selleckchem.com/products/isatin.html

>  <CAS Number> (2,572)
91-56-5

>  <ALogP> (2,572)
0.67

>  <HBA_Count> (2,572)
2

>  <HBD_Count> (2,572)
1

>  <Num_RotatableBonds> (2,572)
0

$$$$
S4715 Benzamide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,573)
2573

>  <Formula> (2,573)
C7H7NO

>  <MolWeight> (2,573)
121.13658

>  <Item Name> (2,573)
Benzamide

>  <Catalog Number> (2,573)
S4715

>  <Synonyms> (2,573)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (2,573)
Others

>  <Form> (2,573)
Free Base

>  <URL> (2,573)
http://www.selleckchem.com/products/benzamide.html

>  <CAS Number> (2,573)
55-21-0

>  <ALogP> (2,573)
0.832

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1

>  <HBD_Count> (2,573)
1

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1

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,574)
2574

>  <Formula> (2,574)
C18H37NO2

>  <MolWeight> (2,574)
299.49188

>  <Item Name> (2,574)
Palmitoylethanolamide

>  <Catalog Number> (2,574)
S4708

>  <Synonyms> (2,574)
Palmidrol|N-palmitoylethanolamine

>  <Target> (2,574)
PPAR

>  <Form> (2,574)
Free Base

>  <URL> (2,574)
http://www.selleckchem.com/products/palmitoylethanolamide.html

>  <CAS Number> (2,574)
544-31-0

>  <ALogP> (2,574)
5.431

>  <HBA_Count> (2,574)
1

>  <HBD_Count> (2,574)
2

>  <Num_RotatableBonds> (2,574)
16

$$$$
S4721 L-Glutamic acid monosodium salt.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,575)
2575

>  <Formula> (2,575)
C5H8NNaO4

>  <MolWeight> (2,575)
169.11109

>  <Item Name> (2,575)
L-Glutamic acid monosodium salt

>  <Catalog Number> (2,575)
S4721

>  <Synonyms> (2,575)
Monosodium glutamate|MSG

>  <Target> (2,575)
Others

>  <Form> (2,575)
sodium salt

>  <URL> (2,575)
http://www.selleckchem.com/products/l-glutamic-acid-monosodium-salt.html

>  <CAS Number> (2,575)
142-47-2

>  <ALogP> (2,575)
-3.368

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3

>  <HBD_Count> (2,575)
1

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5

$$$$
S4718 Acetylcholine iodide.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,576)
2576

>  <Formula> (2,576)
C7H16INO2

>  <MolWeight> (2,576)
273.11191

>  <Item Name> (2,576)
Acetylcholine iodide

>  <Catalog Number> (2,576)
S4718

>  <Synonyms> (2,576)
Acetylcolina

>  <Target> (2,576)
Others

>  <Form> (2,576)
iodide salt

>  <URL> (2,576)
http://www.selleckchem.com/products/acetylcholine-iodide.html

>  <CAS Number> (2,576)
2260-50-6

>  <ALogP> (2,576)
-4.308

>  <HBA_Count> (2,576)
2

>  <HBD_Count> (2,576)
0

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4

$$$$
S7801-A-1331852.cdx
csChFnd80/05111810222D

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Bcl-2

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EGFR

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M  END
>  <Mol_ID> (2,582)
2582

>  <Formula> (2,582)
C16H16O5

>  <MolWeight> (2,582)
288.29524

>  <Item Name> (2,582)
Shikonin

>  <Catalog Number> (2,582)
S8279

>  <Synonyms> (2,582)
N/A

>  <Target> (2,582)
Others

>  <Form> (2,582)
Free Base

>  <URL> (2,582)
http://www.selleckchem.com/products/shikonin.html

>  <CAS Number> (2,582)
517-89-5

>  <ALogP> (2,582)
2.444

>  <HBA_Count> (2,582)
2

>  <HBD_Count> (2,582)
3

>  <Num_RotatableBonds> (2,582)
3

$$$$
S4726 Lauric Acid.cdx
csChFnd80/05111810222D

 14 13  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    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> (2,583)
2583

>  <Formula> (2,583)
C12H24O2

>  <MolWeight> (2,583)
200.31776

>  <Item Name> (2,583)
Lauric Acid

>  <Catalog Number> (2,583)
S4726

>  <Synonyms> (2,583)
N/A

>  <Target> (2,583)
Others

>  <Form> (2,583)
Free Base

>  <URL> (2,583)
http://www.selleckchem.com/products/lauric-acid.html

>  <CAS Number> (2,583)
143-07-7

>  <ALogP> (2,583)
4.568

>  <HBA_Count> (2,583)
1

>  <HBD_Count> (2,583)
0

>  <Num_RotatableBonds> (2,583)
10

$$$$
S4725 Benzenesulfonamide.cdx
csChFnd80/05111810222D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.8000    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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  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,584)
2584

>  <Formula> (2,584)
C6H7NO2S

>  <MolWeight> (2,584)
157.19028

>  <Item Name> (2,584)
Benzenesulfonamide

>  <Catalog Number> (2,584)
S4725

>  <Synonyms> (2,584)
N/A

>  <Target> (2,584)
Carbonic Anhydrase

>  <Form> (2,584)
Free Base

>  <URL> (2,584)
http://www.selleckchem.com/products/benzenesulfonamide.html

>  <CAS Number> (2,584)
98-10-2

>  <ALogP> (2,584)
0.535

>  <HBA_Count> (2,584)
2

>  <HBD_Count> (2,584)
1

>  <Num_RotatableBonds> (2,584)
1

$$$$
KYA1797K.cdx
csChFnd80/05111810222D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.5201    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5384    9.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,585)
2585

>  <Formula> (2,585)
C17H11KN2O6S2

>  <MolWeight> (2,585)
442.50734

>  <Item Name> (2,585)
KYA1797K

>  <Catalog Number> (2,585)
S8327

>  <Synonyms> (2,585)
N/A

>  <Target> (2,585)
Wnt/beta-catenin

>  <Form> (2,585)
potassium salt

>  <URL> (2,585)
http://www.selleckchem.com/products/kya1797k.html

>  <CAS Number> (2,585)
1956356-56-1

>  <ALogP> (2,585)
3.967

>  <HBA_Count> (2,585)
4

>  <HBD_Count> (2,585)
0

>  <Num_RotatableBonds> (2,585)
7

$$$$
AZD8835.cdx
csChFnd80/05111810222D

 34 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,586)
2586

>  <Formula> (2,586)
C22H31N9O3

>  <MolWeight> (2,586)
469.54004

>  <Item Name> (2,586)
AZD8835

>  <Catalog Number> (2,586)
S7966

>  <Synonyms> (2,586)
N/A

>  <Target> (2,586)
PI3K

>  <Form> (2,586)
Free Base

>  <URL> (2,586)
http://www.selleckchem.com/products/azd8835.html

>  <CAS Number> (2,586)
1620576-64-8

>  <ALogP> (2,586)
0.942

>  <HBA_Count> (2,586)
8

>  <HBD_Count> (2,586)
2

>  <Num_RotatableBonds> (2,586)
7

$$$$
Necrosulfonamide.cdx
csChFnd80/05111810222D

 31 33  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,587)
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Necrosulfonamide

>  <Catalog Number> (2,587)
S8251

>  <Synonyms> (2,587)
N/A

>  <Target> (2,587)
Others

>  <Form> (2,587)
Free Base

>  <URL> (2,587)
http://www.selleckchem.com/products/necrosulfonamide.html

>  <CAS Number> (2,587)
1360614-48-7

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$$$$
BAY-61-3606.cdx
csChFnd80/05111810222D

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C20H20Cl2N6O3

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BAY-61-3606

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>  <Synonyms> (2,588)
N/A

>  <Target> (2,588)
Syk

>  <Form> (2,588)
dihydrochloride

>  <URL> (2,588)
http://www.selleckchem.com/products/bay-61-3606.html

>  <CAS Number> (2,588)
648903-57-5

>  <ALogP> (2,588)
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6

$$$$
RK-33.cdx
csChFnd80/05111810222D

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C23H20N6O3

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RK-33

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>  <Synonyms> (2,589)
N/A

>  <Target> (2,589)
DNA/RNA Synthesis

>  <Form> (2,589)
Free Base

>  <URL> (2,589)
http://www.selleckchem.com/products/rk-33.html

>  <CAS Number> (2,589)
1070773-09-9

>  <ALogP> (2,589)
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$$$$
WNK463.cdx
csChFnd80/05111810222D

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>  <Synonyms> (2,590)
N/A

>  <Target> (2,590)
Others

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Free Base

>  <URL> (2,590)
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>  <CAS Number> (2,590)
2012607-27-9

>  <ALogP> (2,590)
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$$$$
LOXO-101.cdx
csChFnd80/05111810222D

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C21H24F2N6O6S

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LOXO-101(sulfate)

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S7960

>  <Synonyms> (2,591)
N/A

>  <Target> (2,591)
Trk receptor

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sulfate

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http://www.selleckchem.com/products/loxo-101.html

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1223405-08-0

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CeMMEC13.cdx
csChFnd80/05111810222D

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C19H16N2O4

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336.34134

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CeMMEC13

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S8329

>  <Synonyms> (2,592)
N/A

>  <Target> (2,592)
Others

>  <Form> (2,592)
Free Base

>  <URL> (2,592)
http://www.selleckchem.com/products/cemmec13.html

>  <CAS Number> (2,592)
1790895-25-8

>  <ALogP> (2,592)
1.989

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4

>  <HBD_Count> (2,592)
1

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2

$$$$
RHPS4.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,593)
2593

>  <Formula> (2,593)
C23H20F2N2O4S

>  <MolWeight> (2,593)
458.4777064

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RHPS 4 methosulfate

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S8118

>  <Synonyms> (2,593)
NSC714187

>  <Target> (2,593)
Telomerase

>  <Form> (2,593)
methyl sulfate

>  <URL> (2,593)
http://www.selleckchem.com/products/rhps4-nsc714187.html

>  <CAS Number> (2,593)
390362-78-4

>  <ALogP> (2,593)
3.363

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1

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0

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1

$$$$
Pantoprazole.cdx
csChFnd80/05111810222D

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2594

>  <Formula> (2,594)
C16H15F2N3O4S

>  <MolWeight> (2,594)
383.3698064

>  <Item Name> (2,594)
Pantoprazole (Protonix)

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S2105

>  <Synonyms> (2,594)
N/A

>  <Target> (2,594)
Proton Pump

>  <Form> (2,594)
Free Base

>  <URL> (2,594)
http://www.selleckchem.com/products/pantoprazole-protonix.html

>  <CAS Number> (2,594)
102625-70-7

>  <ALogP> (2,594)
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7

$$$$
APS-2-79.cdx
csChFnd80/05111810222D

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APS-2-79 HCl

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MEK

>  <Form> (2,595)
hydrochloride

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2002381-31-7

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EGFR

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ZK756326 2HCl

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N/A

>  <Target> (2,597)
CXCR

>  <Form> (2,597)
Dihydrochloride

>  <URL> (2,597)
http://www.selleckchem.com/products/zk756326.html

>  <CAS Number> (2,597)
874911-96-3

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   12.5570    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3896    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8938    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2632    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6958    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7590    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    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
  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
 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 14  1  0  0  0  0
  8 19  3  0  0  0  0
  3 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 34  1  0  0  0  0
 37 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 38  1  0  0  0  0
 36 43  1  0  0  0  0
M  END
>  <Mol_ID> (2,599)
2599

>  <Formula> (2,599)
C36H42N6O

>  <MolWeight> (2,599)
574.75828

>  <Item Name> (2,599)
LLY-507

>  <Catalog Number> (2,599)
S7575

>  <Synonyms> (2,599)
N/A

>  <Target> (2,599)
Histone Methyltransferase

>  <Form> (2,599)
Free Base

>  <URL> (2,599)
http://www.selleckchem.com/products/lly-507.html

>  <CAS Number> (2,599)
1793053-37-8

>  <ALogP> (2,599)
5.851

>  <HBA_Count> (2,599)
1

>  <HBD_Count> (2,599)
1

>  <Num_RotatableBonds> (2,599)
10

$$$$
Deguelin.cdx
csChFnd80/05111810222D

 31 35  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
    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  2  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
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   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
    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
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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  2  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  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
  6 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  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,600)
2600

>  <Formula> (2,600)
C23H22O6

>  <MolWeight> (2,600)
394.41718

>  <Item Name> (2,600)
Deguelin

>  <Catalog Number> (2,600)
S8132

>  <Synonyms> (2,600)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (2,600)
Akt

>  <Form> (2,600)
Free Base

>  <URL> (2,600)
http://www.selleckchem.com/products/deguelin.html

>  <CAS Number> (2,600)
522-17-8

>  <ALogP> (2,600)
3.567

>  <HBA_Count> (2,600)
6

>  <HBD_Count> (2,600)
0

>  <Num_RotatableBonds> (2,600)
2

$$$$
S4700 4-Aminobutyric acid.cdx
csChFnd80/05111810222D

  7  6  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,601)
2601

>  <Formula> (2,601)
C4H9NO2

>  <MolWeight> (2,601)
103.11976

>  <Item Name> (2,601)
4-Aminobutyric acid

>  <Catalog Number> (2,601)
S4700

>  <Synonyms> (2,601)
4-Aminobutanoic acid, GABA, Gamma-aminobutyric acid, Piperidic acid

>  <Target> (2,601)
GABA Receptor

>  <Form> (2,601)
Free Base

>  <URL> (2,601)
http://www.selleckchem.com/products/4-aminobutyric-acid.html

>  <CAS Number> (2,601)
56-12-2

>  <ALogP> (2,601)
-3.076

>  <HBA_Count> (2,601)
1

>  <HBD_Count> (2,601)
1

>  <Num_RotatableBonds> (2,601)
3

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/05111810222D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,602)
2602

>  <Formula> (2,602)
C6H12O5

>  <MolWeight> (2,602)
164.15648

>  <Item Name> (2,602)
2-Deoxy-D-glucose

>  <Catalog Number> (2,602)
S4701

>  <Synonyms> (2,602)
2-deoxyglucose, NSC 15193

>  <Target> (2,602)
Others

>  <Form> (2,602)
Free Base

>  <URL> (2,602)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

>  <CAS Number> (2,602)
154-17-6

>  <ALogP> (2,602)
-1.748

>  <HBA_Count> (2,602)
1

>  <HBD_Count> (2,602)
3

>  <Num_RotatableBonds> (2,602)
1

$$$$
S4702 Sarcosine.cdx
csChFnd80/05111810222D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    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
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,603)
2603

>  <Formula> (2,603)
C3H7NO2

>  <MolWeight> (2,603)
89.09318

>  <Item Name> (2,603)
Sarcosine

>  <Catalog Number> (2,603)
S4702

>  <Synonyms> (2,603)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (2,603)
NMDAR

>  <Form> (2,603)
Free Base

>  <URL> (2,603)
http://www.selleckchem.com/products/sarcosine.html

>  <CAS Number> (2,603)
107-97-1

>  <ALogP> (2,603)
-3.439

>  <HBA_Count> (2,603)
1

>  <HBD_Count> (2,603)
1

>  <Num_RotatableBonds> (2,603)
2

$$$$
S4703 Choline bitartrate.cdx
csChFnd80/05111810222D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0278    0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8153    1.5102    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2402    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6029    2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5153    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526    0.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  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  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,604)
2604

>  <Formula> (2,604)
C9H19NO7

>  <MolWeight> (2,604)
253.24966

>  <Item Name> (2,604)
Choline bitartrate

>  <Catalog Number> (2,604)
S4703

>  <Synonyms> (2,604)
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <Target> (2,604)
Others

>  <Form> (2,604)
tartrate

>  <URL> (2,604)
http://www.selleckchem.com/products/choline-bitartrate.html

>  <CAS Number> (2,604)
87-67-2

>  <ALogP> (2,604)
-4.712

>  <HBA_Count> (2,604)
1

>  <HBD_Count> (2,604)
3

>  <Num_RotatableBonds> (2,604)
5

$$$$
S4710 Picolinamide.cdx
csChFnd80/05111810222D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,605)
2605

>  <Formula> (2,605)
C6H6N2O

>  <MolWeight> (2,605)
122.12464

>  <Item Name> (2,605)
Picolinamide

>  <Catalog Number> (2,605)
S4710

>  <Synonyms> (2,605)
2-Pyridinecarboxamide, Picolinoylamide, 2-Carbamoylpyridine

>  <Target> (2,605)
PARP

>  <Form> (2,605)
Free Base

>  <URL> (2,605)
http://www.selleckchem.com/products/picolinamide.html

>  <CAS Number> (2,605)
1452-77-3

>  <ALogP> (2,605)
0.11

>  <HBA_Count> (2,605)
2

>  <HBD_Count> (2,605)
1

>  <Num_RotatableBonds> (2,605)
1

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/05111810222D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   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
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  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
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
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M  END
>  <Mol_ID> (2,606)
2606

>  <Formula> (2,606)
C15H14O6

>  <MolWeight> (2,606)
290.26806

>  <Item Name> (2,606)
(+)-Catechin

>  <Catalog Number> (2,606)
S4722

>  <Synonyms> (2,606)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (2,606)
Others

>  <Form> (2,606)
Free Base

>  <URL> (2,606)
http://www.selleckchem.com/products/catechin.html

>  <CAS Number> (2,606)
154-23-4

>  <ALogP> (2,606)
2.021

>  <HBA_Count> (2,606)
1

>  <HBD_Count> (2,606)
5

>  <Num_RotatableBonds> (2,606)
1

$$$$
S4723 (-)Epicatechin.cdx
csChFnd80/05111810222D

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    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,607)
2607

>  <Formula> (2,607)
C15H14O6

>  <MolWeight> (2,607)
290.26806

>  <Item Name> (2,607)
(-)Epicatechin

>  <Catalog Number> (2,607)
S4723

>  <Synonyms> (2,607)
L-Epicatechin, (-)-Epicatechol

>  <Target> (2,607)
Others

>  <Form> (2,607)
Free Base

>  <URL> (2,607)
http://www.selleckchem.com/products/-epicatechin.html

>  <CAS Number> (2,607)
490-46-0

>  <ALogP> (2,607)
2.021

>  <HBA_Count> (2,607)
1

>  <HBD_Count> (2,607)
5

>  <Num_RotatableBonds> (2,607)
1

$$$$
PERPHENAZINE (perphenazine).cdx
csChFnd80/05111810222D

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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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    1.2124    2.8000    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
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M  END
>  <Mol_ID> (2,608)
2608

>  <Formula> (2,608)
C21H26ClN3OS

>  <MolWeight> (2,608)
403.96864

>  <Item Name> (2,608)
Perphenazine

>  <Catalog Number> (2,608)
S4731

>  <Synonyms> (2,608)
Perphenazine, Perphenazin, Trilafon, Etaperazine

>  <Target> (2,608)
Dopamine Receptor

>  <Form> (2,608)
Free Base

>  <URL> (2,608)
http://www.selleckchem.com/products/perphenazine.html

>  <CAS Number> (2,608)
58-39-9

>  <ALogP> (2,608)
4.157

>  <HBA_Count> (2,608)
0

>  <HBD_Count> (2,608)
1

>  <Num_RotatableBonds> (2,608)
6

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/05111810222D

 31 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,609)
2609

>  <Formula> (2,609)
C22H15F3N4O2

>  <MolWeight> (2,609)
424.3753096

>  <Item Name> (2,609)
BAW2881 (NVP-BAW2881)

>  <Catalog Number> (2,609)
S8189

>  <Synonyms> (2,609)
N/A

>  <Target> (2,609)
VEGFR

>  <Form> (2,609)
Free Base

>  <URL> (2,609)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

>  <CAS Number> (2,609)
861875-60-7

>  <ALogP> (2,609)
4.56

>  <HBA_Count> (2,609)
4

>  <HBD_Count> (2,609)
2

>  <Num_RotatableBonds> (2,609)
5

$$$$
CPI-0610.cdx
csChFnd80/05111810222D

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>  <Target> (2,610)
Epigenetic Reader Domain

>  <Form> (2,610)
Free Base

>  <URL> (2,610)
http://www.selleckchem.com/products/cpi-0610.html

>  <CAS Number> (2,610)
1380087-89-7

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Leukadherin-1.cdx
csChFnd80/05111810222D

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2611

>  <Formula> (2,611)
C22H15NO4S2

>  <MolWeight> (2,611)
421.4888

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Leukadherin-1

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>  <Target> (2,611)
Integrin

>  <Form> (2,611)
Free Base

>  <URL> (2,611)
http://www.selleckchem.com/products/leukadherin-1.html

>  <CAS Number> (2,611)
344897-95-6

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5

$$$$
CPI-637.cdx
csChFnd80/05111810222D

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>  <Formula> (2,612)
C22H22N6O

>  <MolWeight> (2,612)
386.44968

>  <Item Name> (2,612)
CPI-637

>  <Catalog Number> (2,612)
S8190

>  <Synonyms> (2,612)
N/A

>  <Target> (2,612)
Epigenetic Reader Domain

>  <Form> (2,612)
Free Base

>  <URL> (2,612)
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>  <CAS Number> (2,612)
1884712-47-3

>  <ALogP> (2,612)
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$$$$
GGTI 298.cdx
csChFnd80/05111810222D

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>  <MolWeight> (2,613)
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GGTI 298 TFA salt

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>  <Synonyms> (2,613)
N/A

>  <Target> (2,613)
Transferase

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trifluoroacetat

>  <URL> (2,613)
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>  <CAS Number> (2,613)
1217457-86-7

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12

$$$$
Pamapimod.cdx
csChFnd80/05111810222D

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Pamapimod (R-1503, Ro4402257)

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>  <Synonyms> (2,614)
N/A

>  <Target> (2,614)
p38 MAPK

>  <Form> (2,614)
Free Base

>  <URL> (2,614)
http://www.selleckchem.com/products/pamapimod-r-1503-ro4402257.html

>  <CAS Number> (2,614)
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csChFnd80/05111810222D

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S8318

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helenin, helenine, Eupatal

>  <Target> (2,615)
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Free Base

>  <URL> (2,615)
http://www.selleckchem.com/products/alantolactone.html

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$$$$
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csChFnd80/05111810222D

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S8382

>  <Synonyms> (2,616)
N/A

>  <Target> (2,616)
Dehydrogenase

>  <Form> (2,616)
Free Base

>  <URL> (2,616)
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7

$$$$
SKL2001.cdx
csChFnd80/05111810222D

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Wnt/beta-catenin

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$$$$
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Histone Methyltransferase

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Bcl-2

>  <Form> (2,620)
Free Base

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$$$$
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csChFnd80/05111810222D

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Dopamine Receptor

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hydrochloride

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23007-85-4

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untitled.cdx
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BFH 772, BFH-772

>  <Target> (2,623)
VEGFR

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Free Base

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http://www.selleckchem.com/products/bfh772.html

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890128-81-1

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$$$$
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CPI-1205

>  <Catalog Number> (2,624)
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>  <Synonyms> (2,624)
CPI 1205, CPI1205

>  <Target> (2,624)
Histone Methyltransferase

>  <Form> (2,624)
Free Base

>  <URL> (2,624)
http://www.selleckchem.com/products/cpi-1205.html

>  <CAS Number> (2,624)
1621862-70-1

>  <ALogP> (2,624)
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>  <HBD_Count> (2,624)
2

>  <Num_RotatableBonds> (2,624)
8

$$$$
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>  <Formula> (2,625)
C28H31NO5

>  <MolWeight> (2,625)
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>  <Item Name> (2,625)
ONO-7300243

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ONO 7300243, ONO7300243

>  <Target> (2,625)
LPA Receptor

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>  <URL> (2,625)
http://www.selleckchem.com/products/ono-7300243.html

>  <CAS Number> (2,625)
638132-34-0

>  <ALogP> (2,625)
5.306

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>  <Num_RotatableBonds> (2,625)
11

$$$$
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L-660711, L660711, MK-571, MK 571

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>  <Form> (2,626)
Free Base

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http://www.selleckchem.com/products/mk571.html

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csChFnd80/05111810222D

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>  <Formula> (2,627)
C25H25F3N2O2

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AZD9496

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N/A

>  <Target> (2,627)
Estrogen/progestogen Receptor

>  <Form> (2,627)
Free Base

>  <URL> (2,627)
http://www.selleckchem.com/products/azd9496.html

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5

$$$$
GSK269962.cdx
csChFnd80/05111810222D

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C29H31ClN8O5

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GSK269962 HCl

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GSK 269962, GSK-269962, GSK269962A, GSK 269962A, GSK-269962A, GSK269962B

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ROCK

>  <Form> (2,628)
hydrochloride

>  <URL> (2,628)
http://www.selleckchem.com/products/gsk269962.html

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10

$$$$
NT157.cdx
csChFnd80/05111810222D

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C16H14BrNO5S

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NT157

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S8228

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N/A

>  <Target> (2,629)
IGF-1R

>  <Form> (2,629)
Free Base

>  <URL> (2,629)
http://www.selleckchem.com/products/nt157.html

>  <CAS Number> (2,629)
1384426-12-3

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5

$$$$
S4729 Tamsulosin hydrochloride.cdx
csChFnd80/05111810222D

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Tamsulosin hydrochloride

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Tamsulosina hydrochloride, Tamsulosinum hydrochloride

>  <Target> (2,630)
Adrenergic Receptor

>  <Form> (2,630)
hydrochloride

>  <URL> (2,630)
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$$$$
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csChFnd80/05111810222D

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Rbin-1

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S8376

>  <Synonyms> (2,631)
ribozinoindole-1

>  <Target> (2,631)
DNA/RNA Synthesis

>  <Form> (2,631)
Free Base

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$$$$
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csChFnd80/05111810222D

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C18H25N7O

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RO9021

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N/A

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Syk

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Free Base

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1446790-62-0

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$$$$
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csChFnd80/05111810222D

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N/A

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Calcium Channel

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Free Base

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$$$$
BGP-15.cdx
csChFnd80/05111810222D

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>  <Formula> (2,634)
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BGP-15 2HCl

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PARP

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66611-37-8

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$$$$
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csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,635)
2635

>  <Formula> (2,635)
C17H9Cl2N3O2

>  <MolWeight> (2,635)
358.17826

>  <Item Name> (2,635)
HPI-4 (Ciliobrevin A)

>  <Catalog Number> (2,635)
S8249

>  <Synonyms> (2,635)
Hedgehog Pathway Inhibitor 4

>  <Target> (2,635)
Hedgehog/Smoothened

>  <Form> (2,635)
Free Base

>  <URL> (2,635)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

>  <CAS Number> (2,635)
302803-72-1

>  <ALogP> (2,635)
3.847

>  <HBA_Count> (2,635)
2

>  <HBD_Count> (2,635)
2

>  <Num_RotatableBonds> (2,635)
2

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,636)
2636

>  <Formula> (2,636)
C26H24N8O2

>  <MolWeight> (2,636)
480.52116

>  <Item Name> (2,636)
ARRY-380 (ONT-380)

>  <Catalog Number> (2,636)
S8362

>  <Synonyms> (2,636)
Tucatinib

>  <Target> (2,636)
HER2

>  <Form> (2,636)
Free Base

>  <URL> (2,636)
http://www.selleckchem.com/products/arry-380-ont-380.html

>  <CAS Number> (2,636)
937263-43-9

>  <ALogP> (2,636)
4.744

>  <HBA_Count> (2,636)
7

>  <HBD_Count> (2,636)
2

>  <Num_RotatableBonds> (2,636)
6

$$$$
CPI-455.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,637)
2637

>  <Formula> (2,637)
C16H15ClN4O

>  <MolWeight> (2,637)
314.7695

>  <Item Name> (2,637)
CPI-455 HCl

>  <Catalog Number> (2,637)
S8287

>  <Synonyms> (2,637)
N/A

>  <Target> (2,637)
Histone Demethylase

>  <Form> (2,637)
hydrochloride

>  <URL> (2,637)
http://www.selleckchem.com/products/cpi-455.html

>  <CAS Number> (2,637)
1628208-23-0(free base)

>  <ALogP> (2,637)
3.195

>  <HBA_Count> (2,637)
2

>  <HBD_Count> (2,637)
1

>  <Num_RotatableBonds> (2,637)
2

$$$$
LY2801653 (Merestinib).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,638)
2638

>  <Formula> (2,638)
C30H22F2N6O3

>  <MolWeight> (2,638)
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>  <Item Name> (2,638)
LY2801653 (Merestinib)

>  <Catalog Number> (2,638)
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>  <Synonyms> (2,638)
N/A

>  <Target> (2,638)
c-Met

>  <Form> (2,638)
Free Base

>  <URL> (2,638)
http://www.selleckchem.com/products/ly2801653-merestinib.html

>  <CAS Number> (2,638)
1206799-15-6

>  <ALogP> (2,638)
4.5

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>  <HBD_Count> (2,638)
2

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6

$$$$
GDC-0084.cdx
csChFnd80/05111810222D

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GDC-0084

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S8163

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N/A

>  <Target> (2,639)
PI3K

>  <Form> (2,639)
Free Base

>  <URL> (2,639)
http://www.selleckchem.com/products/gdc-0084.html

>  <CAS Number> (2,639)
1382979-44-3

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$$$$
MX69.cdx
csChFnd80/05111810222D

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>  <Target> (2,640)
Mdm2

>  <Form> (2,640)
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>  <URL> (2,640)
http://www.selleckchem.com/products/mx69.html

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1005264-47-0

>  <ALogP> (2,640)
5.082

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2

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5

$$$$
CA-074 methyl ester.cdx
csChFnd80/05111810222D

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2641

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C19H31N3O6

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CA-074 methyl ester (CA-074 Me)

>  <Catalog Number> (2,641)
S7420

>  <Synonyms> (2,641)
Cathepsin B Inhibitor IV

>  <Target> (2,641)
Cysteine Protease

>  <Form> (2,641)
Free Base

>  <URL> (2,641)
http://www.selleckchem.com/products/ca-074-methyl-ester.html

>  <CAS Number> (2,641)
147859-80-1

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10

$$$$
NS-398 (NS398).cdx
csChFnd80/05111810222D

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2642

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C13H18N2O5S

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>  <Synonyms> (2,642)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

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COX

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>  <URL> (2,642)
http://www.selleckchem.com/products/ns-398-ns398.html

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123653-11-2

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$$$$
ML-7.cdx
csChFnd80/05111810222D

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    4.8987    7.6074    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  6  2  0  0  0  0
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 10  5  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 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,643)
2643

>  <Formula> (2,643)
C15H18ClIN2O2S

>  <MolWeight> (2,643)
452.73809

>  <Item Name> (2,643)
ML-7 HCl

>  <Catalog Number> (2,643)
S8388

>  <Synonyms> (2,643)
N/A

>  <Target> (2,643)
Others

>  <Form> (2,643)
hydrochloride

>  <URL> (2,643)
http://www.selleckchem.com/products/ml-7.html

>  <CAS Number> (2,643)
110448-33-4

>  <ALogP> (2,643)
2.299

>  <HBA_Count> (2,643)
2

>  <HBD_Count> (2,643)
1

>  <Num_RotatableBonds> (2,643)
2

$$$$
UNC3866.cdx
csChFnd80/05111810222D

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 11 20  2  0  0  0  0
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 30  1  1  0  0  0  0
 28 31  1  0  0  0  0
  4 32  1  6  0  0  0
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 38 33  1  0  0  0  0
  7 39  1  1  0  0  0
 13 40  1  1  0  0  0
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 10 44  1  6  0  0  0
 16 45  1  6  0  0  0
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M  END
>  <Mol_ID> (2,644)
2644

>  <Formula> (2,644)
C43H66N6O8

>  <MolWeight> (2,644)
795.01954

>  <Item Name> (2,644)
UNC3866

>  <Catalog Number> (2,644)
S8359

>  <Synonyms> (2,644)
Free Base

>  <Target> (2,644)
Histone Methyltransferase

>  <Form> (2,644)
Free Base

>  <URL> (2,644)
http://www.selleckchem.com/products/unc3866.html

>  <CAS Number> (2,644)
1872382-47-2

>  <ALogP> (2,644)
4.291

>  <HBA_Count> (2,644)
7

>  <HBD_Count> (2,644)
6

>  <Num_RotatableBonds> (2,644)
25

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/05111810222D

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 49 50  1  0  0  0  0
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M  END
>  <Mol_ID> (2,645)
2645

>  <Formula> (2,645)
C36H30O16

>  <MolWeight> (2,645)
718.6138

>  <Item Name> (2,645)
Salvianolic acid B

>  <Catalog Number> (2,645)
S4735

>  <Synonyms> (2,645)
Lithospermate B

>  <Target> (2,645)
Others

>  <Form> (2,645)
Free Base

>  <URL> (2,645)
http://www.selleckchem.com/products/salvianolic-acid-b.html

>  <CAS Number> (2,645)
121521-90-2

>  <ALogP> (2,645)
4.718

>  <HBA_Count> (2,645)
7

>  <HBD_Count> (2,645)
7

>  <Num_RotatableBonds> (2,645)
14

$$$$
CC-115.cdx
csChFnd80/05111810222D

 25 28  0  0  0  0  0  0  0  0999 V2000
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Retigabine

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S4733

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N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid|D-23129

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Free Base

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LM10.cdx
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N/A

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Others

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Free Base

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http://www.selleckchem.com/products/lm10.html

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1316695-35-8

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1.826

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csChFnd80/05111810222D

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FGFR

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$$$$
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XMU-MP-1.cdx
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$$$$
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csChFnd80/05111810222D

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Y-33075 HCl

>  <Target> (2,655)
ROCK

>  <Form> (2,655)
dihydrochloride

>  <URL> (2,655)
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>  <CAS Number> (2,655)
173897-44-4

>  <ALogP> (2,655)
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$$$$
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csChFnd80/05111810222D

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csChFnd80/05111810222D

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MS049.cdx
csChFnd80/05111810222D

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Histone Methyltransferase

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M  END
>  <Mol_ID> (2,659)
2659

>  <Formula> (2,659)
C19H17ClN2O4

>  <MolWeight> (2,659)
372.80228

>  <Item Name> (2,659)
CeMMEC1 HCl

>  <Catalog Number> (2,659)
S8328

>  <Synonyms> (2,659)
N/A

>  <Target> (2,659)
DNA/RNA Synthesis

>  <Form> (2,659)
hydrochloride

>  <URL> (2,659)
http://www.selleckchem.com/products/cemmec1.html

>  <CAS Number> (2,659)
440662-09-9(free base)

>  <ALogP> (2,659)
1.845

>  <HBA_Count> (2,659)
4

>  <HBD_Count> (2,659)
1

>  <Num_RotatableBonds> (2,659)
2

$$$$
ZINC00881524 (ROCK inhibitor).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,660)
2660

>  <Formula> (2,660)
C21H20N2O3S

>  <MolWeight> (2,660)
380.4601

>  <Item Name> (2,660)
ZINC00881524 (ROCK inhibitor)

>  <Catalog Number> (2,660)
S8448

>  <Synonyms> (2,660)
N/A

>  <Target> (2,660)
ROCK

>  <Form> (2,660)
Free Base

>  <URL> (2,660)
http://www.selleckchem.com/products/zinc00881524-rock-inhibitor.html

>  <CAS Number> (2,660)
557782-81-7

>  <ALogP> (2,660)
4.031

>  <HBA_Count> (2,660)
4

>  <HBD_Count> (2,660)
1

>  <Num_RotatableBonds> (2,660)
5

$$$$
STO-609.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,661)
2661

>  <Formula> (2,661)
C19H10N2O3

>  <MolWeight> (2,661)
314.2943

>  <Item Name> (2,661)
STO-609

>  <Catalog Number> (2,661)
S8274

>  <Synonyms> (2,661)
N/A

>  <Target> (2,661)
CaMK

>  <Form> (2,661)
Free Base

>  <URL> (2,661)
http://www.selleckchem.com/products/sto-609.html

>  <CAS Number> (2,661)
52029-86-4

>  <ALogP> (2,661)
3.633

>  <HBA_Count> (2,661)
3

>  <HBD_Count> (2,661)
0

>  <Num_RotatableBonds> (2,661)
1

$$$$
AZD3293 (LY3314814).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,662)
2662

>  <Formula> (2,662)
C26H28N4O

>  <MolWeight> (2,662)
412.52672

>  <Catalog Number> (2,662)
S8193

>  <Synonyms> (2,662)
N/A

>  <Target> (2,662)
BACE

>  <Form> (2,662)
Free Base

>  <URL> (2,662)
http://www.selleckchem.com/products/azd3293-ly3314814.html

>  <CAS Number> (2,662)
1383982-64-6

>  <ALogP> (2,662)
3.882

>  <HBA_Count> (2,662)
4

>  <HBD_Count> (2,662)
1

>  <Num_RotatableBonds> (2,662)
3

$$$$
NSC12.cdx
csChFnd80/05111810222D

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UNC0638

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S8071

>  <Synonyms> (2,666)
N/A

>  <Target> (2,666)
Histone Methyltransferase

>  <Form> (2,666)
Free Base

>  <URL> (2,666)
http://www.selleckchem.com/products/unc0638.html

>  <CAS Number> (2,666)
1255580-76-7

>  <ALogP> (2,666)
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10

$$$$
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Nemiralisib

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PI3K

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Free Base

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$$$$
S4747 Jervine.cdx
csChFnd80/05111810222D

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>  <Formula> (2,668)
C27H39NO3

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>  <Item Name> (2,668)
Jervine

>  <Catalog Number> (2,668)
S4747

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11-Ketocyclopamine

>  <Target> (2,668)
Hedgehog/Smoothened

>  <Form> (2,668)
Free Base

>  <URL> (2,668)
http://www.selleckchem.com/products/jervine.html

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469-59-0

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$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/05111810222D

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C30H52O3

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(20S)-Protopanaxadiol

>  <Catalog Number> (2,669)
S4746

>  <Synonyms> (2,669)
20-Epiprotopanaxadiol

>  <Target> (2,669)
Others

>  <Form> (2,669)
Free Base

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http://www.selleckchem.com/products/20s-protopanaxadiol.html

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30636-90-9

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$$$$
S4740 Ferulic acid (sodium).cdx
csChFnd80/05111810222D

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C10H9NaO4

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>  <Item Name> (2,670)
Sodium ferulate

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S4740

>  <Synonyms> (2,670)
Ferulic acid sodium salt

>  <Target> (2,670)
Thrombin

>  <Form> (2,670)
Sodium salt

>  <URL> (2,670)
http://www.selleckchem.com/products/ferulic-acid-sodium.html

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24276-84-4

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S4739 Oxyresveratrol.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,671)
2671

>  <Formula> (2,671)
C14H12O4

>  <MolWeight> (2,671)
244.24268

>  <Item Name> (2,671)
Oxyresveratrol

>  <Catalog Number> (2,671)
S4739

>  <Synonyms> (2,671)
Tetrahydroxystilbene, 2,3',4,5'-tetrahydroxystilbene

>  <Target> (2,671)
Others

>  <Form> (2,671)
Free Base

>  <URL> (2,671)
http://www.selleckchem.com/products/oxyresveratrol.html

>  <CAS Number> (2,671)
29700-22-9

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2.848

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2

$$$$
S4738 Arctiin.cdx
csChFnd80/05111810222D

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2672

>  <Formula> (2,672)
C27H34O11

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534.55226

>  <Item Name> (2,672)
Arctiin

>  <Catalog Number> (2,672)
S4738

>  <Synonyms> (2,672)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (2,672)
Others

>  <Form> (2,672)
Free Base

>  <URL> (2,672)
http://www.selleckchem.com/products/arctiin.html

>  <CAS Number> (2,672)
20362-31-6

>  <ALogP> (2,672)
1.814

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4

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10

$$$$
S4737 Psoralen.cdx
csChFnd80/05111810222D

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2673

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C11H6O3

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Psoralen

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S4737

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psoralene, Ficusin, Furocoumarin

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DNA/RNA Synthesis

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Free Base

>  <URL> (2,673)
http://www.selleckchem.com/products/psoralen.html

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66-97-7

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$$$$
Monastrol.cdx
csChFnd80/05111810222D

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2674

>  <Formula> (2,674)
C14H16N2O3S

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292.35344

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Monastrol

>  <Catalog Number> (2,674)
S8439

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N/A

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Kinesin

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Free Base

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

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329689-23-8

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2.459

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$$$$
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csChFnd80/05111810222D

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Gamma-secretase

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Free Base

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1421438-81-4

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Salvianic acid A

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P450

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Free Base

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76822-21-4

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EPZ020411.cdx
csChFnd80/05111810222D

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EPZ020411 2HCl

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N/A

>  <Target> (2,677)
Histone Methyltransferase

>  <Form> (2,677)
dihydrochloride

>  <URL> (2,677)
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$$$$
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TRPV

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S49076.cdx
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c-Met  & FGFR

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LCI699.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,684)
2684

>  <Formula> (2,684)
C27H25ClN6

>  <MolWeight> (2,684)
468.9806

>  <Item Name> (2,684)
Miransertib (ARQ 092)HCl

>  <Catalog Number> (2,684)
S8339

>  <Synonyms> (2,684)
Miransertib

>  <Target> (2,684)
Akt

>  <Form> (2,684)
hydrochloride

>  <URL> (2,684)
http://www.selleckchem.com/products/arq-092.html

>  <CAS Number> (2,684)
1313883-00-9

>  <ALogP> (2,684)
4.98

>  <HBA_Count> (2,684)
3

>  <HBD_Count> (2,684)
2

>  <Num_RotatableBonds> (2,684)
4

$$$$
Genistin.cdx
csChFnd80/05111810222D

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    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,685)
2685

>  <Formula> (2,685)
C21H20O10

>  <MolWeight> (2,685)
432.3775

>  <Item Name> (2,685)
Genistin (Genistoside)

>  <Catalog Number> (2,685)
S2301

>  <Synonyms> (2,685)
Genistoside, Genistine, Genistein 7-glucoside, Genistein glucoside

>  <Target> (2,685)
Others

>  <Form> (2,685)
Free Base

>  <URL> (2,685)
http://www.selleckchem.com/products/Genistin(Genistoside).html

>  <CAS Number> (2,685)
529-59-9

>  <ALogP> (2,685)
0.21

>  <HBA_Count> (2,685)
4

>  <HBD_Count> (2,685)
6

>  <Num_RotatableBonds> (2,685)
4

$$$$
VPS34 inhibitor 1.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,686)
2686

>  <Formula> (2,686)
C21H25N7O

>  <MolWeight> (2,686)
391.4695

>  <Item Name> (2,686)
VPS34 inhibitor 1 (Compound 19, PIK-III anal

>  <Catalog Number> (2,686)
S8456

>  <Synonyms> (2,686)
N/A

>  <Target> (2,686)
PI3K

>  <Form> (2,686)
Free Base

>  <URL> (2,686)
http://www.selleckchem.com/products/vps34-inhibitor-1.html

>  <CAS Number> (2,686)
1383716-46-8

>  <ALogP> (2,686)
2.798

>  <HBA_Count> (2,686)
5

>  <HBD_Count> (2,686)
2

>  <Num_RotatableBonds> (2,686)
8

$$$$
KRIBB11.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,687)
2687

>  <Formula> (2,687)
C13H12N6O2

>  <MolWeight> (2,687)
284.27338

>  <Item Name> (2,687)
KRIBB11

>  <Catalog Number> (2,687)
S8402

>  <Synonyms> (2,687)
N/A

>  <Target> (2,687)
HSP (e.g. HSP90)

>  <Form> (2,687)
Free Base

>  <URL> (2,687)
http://www.selleckchem.com/products/kribb11.html

>  <CAS Number> (2,687)
342639-96-7

>  <ALogP> (2,687)
2.654

>  <HBA_Count> (2,687)
2

>  <HBD_Count> (2,687)
3

>  <Num_RotatableBonds> (2,687)
4

$$$$
BP-1-102.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,688)
2688

>  <Formula> (2,688)
C29H27F5N2O6S

>  <MolWeight> (2,688)
626.591496

>  <Item Name> (2,688)
BP-1-102

>  <Catalog Number> (2,688)
S7769

>  <Synonyms> (2,688)
N/A

>  <Target> (2,688)
STAT

>  <Form> (2,688)
Free Base

>  <URL> (2,688)
http://www.selleckchem.com/products/bp-1-102.html

>  <CAS Number> (2,688)
1334493-07-0

>  <ALogP> (2,688)
5.979

>  <HBA_Count> (2,688)
4

>  <HBD_Count> (2,688)
1

>  <Num_RotatableBonds> (2,688)
9

$$$$
PACAP 1-27.cdx
csChFnd80/05111810222D

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M  END
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2689

>  <Formula> (2,689)
C142H224N40O39S

>  <MolWeight> (2,689)
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>  <Item Name> (2,689)
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>  <Synonyms> (2,689)
N/A

>  <Target> (2,689)
cAMP

>  <Form> (2,689)
Free Base

>  <URL> (2,689)
http://www.selleckchem.com/products/pacap-1-27.html

>  <CAS Number> (2,689)
127317-03-7

>  <ALogP> (2,689)
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>  <HBA_Count> (2,689)
31

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>  <Num_RotatableBonds> (2,689)
107

$$$$
OTS514.cdx
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M  END
>  <Mol_ID> (2,690)
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>  <Formula> (2,690)
C21H21ClN2O2S

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400.92164

>  <Item Name> (2,690)
OTS514 hydrochloride

>  <Catalog Number> (2,690)
S7652

>  <Synonyms> (2,690)
N/A

>  <Target> (2,690)
TOPK

>  <Form> (2,690)
hydrochloride

>  <URL> (2,690)
http://www.selleckchem.com/products/ots514.html

>  <CAS Number> (2,690)
1338540-63-8(free base)

>  <ALogP> (2,690)
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3

$$$$
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>  <Formula> (2,691)
C19H19ClN6O

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382.84676

>  <Item Name> (2,691)
SAR-020106

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S7740

>  <Synonyms> (2,691)
N/A

>  <Target> (2,691)
Chk

>  <Form> (2,691)
Free Base

>  <URL> (2,691)
http://www.selleckchem.com/products/sar-020106.html

>  <CAS Number> (2,691)
1184843-57-9

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6

$$$$
Importazole.cdx
csChFnd80/05111810222D

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M  END
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2692

>  <Formula> (2,692)
C20H22N4

>  <MolWeight> (2,692)
318.41548

>  <Item Name> (2,692)
Importazole

>  <Catalog Number> (2,692)
S8446

>  <Synonyms> (2,692)
N/A

>  <Target> (2,692)
Others

>  <Form> (2,692)
Free Base

>  <URL> (2,692)
http://www.selleckchem.com/products/importazole.html

>  <CAS Number> (2,692)
662163-81-7

>  <ALogP> (2,692)
4.841

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2

>  <HBD_Count> (2,692)
1

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4

$$$$
MI-463.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,693)
2693

>  <Formula> (2,693)
C24H23F3N6S

>  <MolWeight> (2,693)
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>  <Item Name> (2,693)
MI-463

>  <Catalog Number> (2,693)
S7816

>  <Synonyms> (2,693)
N/A

>  <Target> (2,693)
Histone Methyltransferase

>  <Form> (2,693)
Free Base

>  <URL> (2,693)
http://www.selleckchem.com/products/mi-463.html

>  <CAS Number> (2,693)
1628317-18-9

>  <ALogP> (2,693)
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>  <HBD_Count> (2,693)
2

>  <Num_RotatableBonds> (2,693)
6

$$$$
RRx-001.cdx
csChFnd80/05111810222D

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>  <Formula> (2,694)
C5H6BrN3O5

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RRx-001

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S8405

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N/A

>  <Target> (2,694)
Dehydrogenase

>  <Form> (2,694)
Free Base

>  <URL> (2,694)
http://www.selleckchem.com/products/rrx-001.html

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925206-65-1

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0

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3

$$$$
PNU-74654.cdx
csChFnd80/05111810222D

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>  <Formula> (2,695)
C19H16N2O3

>  <MolWeight> (2,695)
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>  <Item Name> (2,695)
PNU-74654

>  <Catalog Number> (2,695)
S8429

>  <Synonyms> (2,695)
N/A

>  <Target> (2,695)
Wnt/beta-catenin

>  <Form> (2,695)
Free Base

>  <URL> (2,695)
http://www.selleckchem.com/products/pnu-74654.html

>  <CAS Number> (2,695)
113906-27-7

>  <ALogP> (2,695)
3.784

>  <HBA_Count> (2,695)
4

>  <HBD_Count> (2,695)
1

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5

$$$$
S8275-eFT-508.cdx
csChFnd80/05111810222D

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M  END
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2696

>  <Formula> (2,696)
C17H20N6O2

>  <MolWeight> (2,696)
340.3797

>  <Item Name> (2,696)
eFT-508 (eFT508)

>  <Catalog Number> (2,696)
S8275

>  <Synonyms> (2,696)
N/A

>  <Target> (2,696)
MNK

>  <Form> (2,696)
Free Base

>  <URL> (2,696)
http://www.selleckchem.com/products/eft-508.html

>  <CAS Number> (2,696)
1849590-01-7

>  <ALogP> (2,696)
0.717

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4

>  <HBD_Count> (2,696)
3

>  <Num_RotatableBonds> (2,696)
2

$$$$
S4742 Rebaudioside C.cdx
csChFnd80/05111810222D

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M  END
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2697

>  <Formula> (2,697)
C44H70O22

>  <MolWeight> (2,697)
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>  <Item Name> (2,697)
Rebaudioside C

>  <Catalog Number> (2,697)
S4742

>  <Synonyms> (2,697)
Dulcoside B

>  <Target> (2,697)
Others

>  <Form> (2,697)
Free Base

>  <URL> (2,697)
http://www.selleckchem.com/products/rebaudioside-c.html

>  <CAS Number> (2,697)
63550-99-2

>  <ALogP> (2,697)
-2.588

>  <HBA_Count> (2,697)
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>  <HBD_Count> (2,697)
13

>  <Num_RotatableBonds> (2,697)
12

$$$$
S4743 Wogonin.cdx
csChFnd80/05111810222D

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M  END
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2698

>  <Formula> (2,698)
C16H12O5

>  <MolWeight> (2,698)
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>  <Item Name> (2,698)
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>  <Catalog Number> (2,698)
S4743

>  <Synonyms> (2,698)
Vogonin

>  <Target> (2,698)
CDK

>  <Form> (2,698)
Free Base

>  <URL> (2,698)
http://www.selleckchem.com/products/wogonin.html

>  <CAS Number> (2,698)
632-85-9

>  <ALogP> (2,698)
2.636

>  <HBA_Count> (2,698)
3

>  <HBD_Count> (2,698)
2

>  <Num_RotatableBonds> (2,698)
2

$$$$
Urokinase inhibitor 1.cdx
csChFnd80/05111810222D

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UK-371804 HCl

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Serine Protease

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hydrochloride

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http://www.selleckchem.com/products/uk-371804-hcl.html

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256476-36-5

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$$$$
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STAT

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1456632-41-9

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9

$$$$
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csChFnd80/05111810222D

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csChFnd80/05111810222D

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csChFnd80/05111810222D

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csChFnd80/05111810222D

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 20 24  3  0  0  0  0
M  END
>  <Mol_ID> (2,707)
2707

>  <Formula> (2,707)
C20H22BrFN2O

>  <MolWeight> (2,707)
405.3038832

>  <Item Name> (2,707)
Citalopram HBr

>  <Catalog Number> (2,707)
S4749

>  <Synonyms> (2,707)
Nitalapram HBr, Prepram HBr, Bonitrile HBr, Lu 10-171 HBr

>  <Target> (2,707)
5-HT Receptor

>  <Form> (2,707)
hydrobromide

>  <URL> (2,707)
http://www.selleckchem.com/products/citalopram-hbr.html

>  <CAS Number> (2,707)
59729-32-7

>  <ALogP> (2,707)
4.212

>  <HBA_Count> (2,707)
1

>  <HBD_Count> (2,707)
0

>  <Num_RotatableBonds> (2,707)
5

$$$$
S4748 Ondansetron HCl.cdx
csChFnd80/05111810222D

 25 25  0  0  0  0  0  0  0  0999 V2000
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 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> (2,708)
2708

>  <Formula> (2,708)
C18H24ClN3O3

>  <MolWeight> (2,708)
365.85446

>  <Item Name> (2,708)
Ondansetron Hydrochloride Dihydrate

>  <Catalog Number> (2,708)
S4748

>  <Synonyms> (2,708)
N/A

>  <Target> (2,708)
5-HT Receptor

>  <Form> (2,708)
hydrochloride

>  <URL> (2,708)
http://www.selleckchem.com/products/ondansetron-hcl.html

>  <CAS Number> (2,708)
103639-04-9

>  <ALogP> (2,708)
2.602

>  <HBA_Count> (2,708)
2

>  <HBD_Count> (2,708)
0

>  <Num_RotatableBonds> (2,708)
2

$$$$
S4752 Corticosterone.cdx
csChFnd80/05111810222D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8554    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,709)
2709

>  <Formula> (2,709)
C21H30O4

>  <MolWeight> (2,709)
346.4605

>  <Item Name> (2,709)
Corticosterone

>  <Catalog Number> (2,709)
S4752

>  <Synonyms> (2,709)
17-deoxycortisol, 11¦Â,21-dihydroxyprogesterone

>  <Target> (2,709)
Glucocorticoid Receptor

>  <Form> (2,709)
Free Base

>  <URL> (2,709)
http://www.selleckchem.com/products/corticosterone.html

>  <CAS Number> (2,709)
50-22-6

>  <ALogP> (2,709)
2.019

>  <HBA_Count> (2,709)
2

>  <HBD_Count> (2,709)
2

>  <Num_RotatableBonds> (2,709)
2

$$$$
S4751 Cisapride.cdx
csChFnd80/05111810222D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,710)
2710

>  <Formula> (2,710)
C23H31ClFN3O5

>  <MolWeight> (2,710)
483.9607432

>  <Item Name> (2,710)
Cisapride hydrate

>  <Catalog Number> (2,710)
S4751

>  <Synonyms> (2,710)
Propulsid, Alimix, Propulsin, Enteropride, Kinestase

>  <Target> (2,710)
5-HT Receptor

>  <Form> (2,710)
hydrate

>  <URL> (2,710)
http://www.selleckchem.com/products/cisapride.html

>  <CAS Number> (2,710)
260779-88-2

>  <ALogP> (2,710)
2.578

>  <HBA_Count> (2,710)
4

>  <HBD_Count> (2,710)
2

>  <Num_RotatableBonds> (2,710)
9

$$$$
BAY 1217389.cdx
csChFnd80/05111810222D

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Kinesin

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Sirtuin

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$$$$
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$$$$
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M  END
>  <Mol_ID> (2,714)
2714

>  <Formula> (2,714)
C30H42N8O3

>  <MolWeight> (2,714)
562.70628

>  <Item Name> (2,714)
ASP8273 (Naquotinib)

>  <Catalog Number> (2,714)
S8412

>  <Synonyms> (2,714)
N/A

>  <Target> (2,714)
EGFR

>  <Form> (2,714)
Free Base

>  <URL> (2,714)
http://www.selleckchem.com/products/naquotinib-asp8273.html

>  <CAS Number> (2,714)
1448232-80-1

>  <ALogP> (2,714)
2.756

>  <HBA_Count> (2,714)
5

>  <HBD_Count> (2,714)
2

>  <Num_RotatableBonds> (2,714)
9

$$$$
LXR-623 (WAY-252623).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,715)
2715

>  <Formula> (2,715)
C21H12ClF5N2

>  <MolWeight> (2,715)
422.778396

>  <Item Name> (2,715)
LXR-623 (WAY-252623)

>  <Catalog Number> (2,715)
S8390

>  <Synonyms> (2,715)
N/A

>  <Target> (2,715)
Liver X Receptor

>  <Form> (2,715)
Free Base

>  <URL> (2,715)
http://www.selleckchem.com/products/lxr-623-way-252623.html

>  <CAS Number> (2,715)
875787-07-8

>  <ALogP> (2,715)
7.227

>  <HBA_Count> (2,715)
1

>  <HBD_Count> (2,715)
0

>  <Num_RotatableBonds> (2,715)
4

$$$$
PACAP 6-38.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,716)
2716

>  <Formula> (2,716)
C182H300N56O45S

>  <MolWeight> (2,716)
4024.7426

>  <Item Name> (2,716)
PACAP 6-38

>  <Catalog Number> (2,716)
S8416

>  <Synonyms> (2,716)
N/A

>  <Target> (2,716)
cAMP

>  <Form> (2,716)
Free Base

>  <URL> (2,716)
http://www.selleckchem.com/products/pacap-6-38.html

>  <CAS Number> (2,716)
143748-18-9

>  <ALogP> (2,716)
-15.724

>  <HBA_Count> (2,716)
37

>  <HBD_Count> (2,716)
59

>  <Num_RotatableBonds> (2,716)
147

$$$$
PACAP 1-38.cdx
csChFnd80/05111810222D

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$$$$
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$$$$
ONO-4059 (GS-4059).cdx
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ONO-4059 (GS-4059) hydrochloride

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N/A

>  <Target> (2,719)
BTK

>  <Form> (2,719)
hydrochloride

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1439901-97-9

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csChFnd80/05111810222D

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Salermide

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S8460

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N/A

>  <Target> (2,720)
Sirtuin

>  <Form> (2,720)
Free Base

>  <URL> (2,720)
http://www.selleckchem.com/products/salermide.html

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1105698-15-4

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$$$$
CP21R7 (CP21).cdx
csChFnd80/05111810222D

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C19H15N3O2

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CP21R7 (CP21)

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S7954

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N/A

>  <Target> (2,721)
Wnt/beta-catenin

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Free Base

>  <URL> (2,721)
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125314-13-8

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2.315

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YC-1.cdx
csChFnd80/05111810222D

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>  <Formula> (2,722)
C19H16N2O2

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>  <Item Name> (2,722)
Lificiguat(YC-1)

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S7958

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N/A

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HIF

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Free Base

>  <URL> (2,722)
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170632-47-0

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$$$$
S8291 Atractylenolide I.cdx
csChFnd80/05111810222D

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2723

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C15H18O2

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Atractylenolide I

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N/A

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Immunology & Inflammation related

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73069-13-3
73069-13-3

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csChFnd80/05111810222D

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Epigenetic Reader Domain

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Free Base

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http://www.selleckchem.com/products/mivebresib-abbv-075.html

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1445993-26-9

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$$$$
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csChFnd80/05111810222D

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>  <Formula> (2,725)
C24H26ClN5O3

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HDAC-IN-2

>  <Target> (2,725)
HDAC

>  <Form> (2,725)
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$$$$
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csChFnd80/05111810222D

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M  END
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>  <Formula> (2,726)
C14H18ClN3O3RS

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N/A

>  <Target> (2,726)
ROCK

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hydrochloride

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http://www.selleckchem.com/products/hydroxyfasudil-ha-1100.html

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155558-32-0 (HCl salt)

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$$$$
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Wnt/beta-catenin

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M  END
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C24H21N5O4

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>  <Synonyms> (2,732)
N/A

>  <Target> (2,732)
HIF

>  <Form> (2,732)
Free Base

>  <URL> (2,732)
http://www.selleckchem.com/products/mk-8617.html

>  <CAS Number> (2,732)
1187990-87-9
1187990-87-9
1187990-87-9

>  <ALogP> (2,732)
3.149

>  <HBA_Count> (2,732)
7

>  <HBD_Count> (2,732)
2

>  <Num_RotatableBonds> (2,732)
7

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/05111810222D

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M  END
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2733

>  <Formula> (2,733)
C26H31ClN6O2

>  <MolWeight> (2,733)
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>  <Item Name> (2,733)
Nazartinib (EGF816, NVS-816)

>  <Catalog Number> (2,733)
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>  <Synonyms> (2,733)
N/A

>  <Target> (2,733)
EGFR

>  <Form> (2,733)
Free Base

>  <URL> (2,733)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

>  <CAS Number> (2,733)
1508250-71-2

>  <ALogP> (2,733)
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$$$$
B02.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,734)
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>  <Formula> (2,734)
C22H17N3O

>  <MolWeight> (2,734)
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B02

>  <Catalog Number> (2,734)
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>  <Synonyms> (2,734)
N/A

>  <Target> (2,734)
DNA/RNA Synthesis

>  <Form> (2,734)
Free Base

>  <URL> (2,734)
http://www.selleckchem.com/products/b02.html

>  <CAS Number> (2,734)
1290541-46-6

>  <ALogP> (2,734)
3.6

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4

$$$$
OTS964.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,735)
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>  <Formula> (2,735)
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>  <MolWeight> (2,735)
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>  <Item Name> (2,735)
OTS964

>  <Catalog Number> (2,735)
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>  <Synonyms> (2,735)
N/A

>  <Target> (2,735)
Others

>  <Form> (2,735)
dihydrochloride

>  <URL> (2,735)
http://www.selleckchem.com/products/ots964.html

>  <CAS Number> (2,735)
1338545-07-5(HCl salt)

>  <ALogP> (2,735)
5.497

>  <HBA_Count> (2,735)
1

>  <HBD_Count> (2,735)
2

>  <Num_RotatableBonds> (2,735)
4

$$$$
CC-930.cdx
csChFnd80/05111810222D

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>  <Formula> (2,736)
C21H24ClF3N6O2

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>  <Item Name> (2,736)
Tanzisertib(CC-930)

>  <Catalog Number> (2,736)
S8490

>  <Synonyms> (2,736)
JNK-930|JNKI-1

>  <Target> (2,736)
JNK

>  <Form> (2,736)
hydrochloride

>  <URL> (2,736)
http://www.selleckchem.com/products/cc-930.html

>  <CAS Number> (2,736)
899805-25-5 (free base)

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5

$$$$
PD-166866.cdx
csChFnd80/05111810222D

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FGFR

>  <Form> (2,737)
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http://www.selleckchem.com/products/pd-166866.html

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192705-79-6

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$$$$
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N/A

>  <Target> (2,738)
c-Myc

>  <Form> (2,738)
Free Base

>  <URL> (2,738)
http://www.selleckchem.com/products/10074-g5.html

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$$$$
BLU-554.cdx
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ROCK

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Free Base

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http://www.selleckchem.com/products/gsk180736a.html

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817194-38-0

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3

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GSK2256098.cdx
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FAK

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http://www.selleckchem.com/products/gsk2256098.html

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1224887-10-8

>  <ALogP> (2,745)
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$$$$
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csChFnd80/05111810222D

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SRT3025 HCl

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N/A

>  <Target> (2,746)
Sirtuin activator

>  <Form> (2,746)
hydrochloride

>  <URL> (2,746)
http://www.selleckchem.com/products/srt3025.html

>  <CAS Number> (2,746)
2070015-26-6

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EED226.cdx
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BAY-876.cdx
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$$$$
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csChFnd80/05111810222D

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Immunology & Inflammation related

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trifluoroacetate

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AZD5153.cdx
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M  END
>  <Mol_ID> (2,754)
2754

>  <Formula> (2,754)
C23H17F2N3O6

>  <MolWeight> (2,754)
469.3943864

>  <Item Name> (2,754)
VLX1570

>  <Catalog Number> (2,754)
S8288

>  <Synonyms> (2,754)
N/A

>  <Target> (2,754)
DUB

>  <Form> (2,754)
free base

>  <URL> (2,754)
http://www.selleckchem.com/products/vlx1570.html

>  <CAS Number> (2,754)
1431280-51-1

>  <ALogP> (2,754)
4.385

>  <HBA_Count> (2,754)
2

>  <HBD_Count> (2,754)
0

>  <Num_RotatableBonds> (2,754)
5

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/05111810222D

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2755

>  <Formula> (2,755)
C30H44O7

>  <MolWeight> (2,755)
516.66616

>  <Item Name> (2,755)
Ganoderic acid A

>  <Catalog Number> (2,755)
S4753

>  <Synonyms> (2,755)
N/A

>  <Target> (2,755)
others

>  <Form> (2,755)
free base

>  <URL> (2,755)
http://www.selleckchem.com/products/ganoderic-acid-a.html

>  <CAS Number> (2,755)
81907-62-2

>  <ALogP> (2,755)
2.775

>  <HBA_Count> (2,755)
4

>  <HBD_Count> (2,755)
2

>  <Num_RotatableBonds> (2,755)
6

$$$$
SAR405.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,756)
2756

>  <Formula> (2,756)
C19H21ClF3N5O2

>  <MolWeight> (2,756)
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>  <Item Name> (2,756)
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>  <Catalog Number> (2,756)
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>  <Synonyms> (2,756)
N/A

>  <Target> (2,756)
Vps34

>  <Form> (2,756)
free base

>  <URL> (2,756)
http://www.selleckchem.com/products/sar405.html

>  <CAS Number> (2,756)
1523406-39-4

>  <ALogP> (2,756)
2.488

>  <HBA_Count> (2,756)
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>  <HBD_Count> (2,756)
0

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4

$$$$
KPT-8602.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,757)
2757

>  <Formula> (2,757)
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>  <MolWeight> (2,757)
428.2913192

>  <Item Name> (2,757)
KPT-8602

>  <Catalog Number> (2,757)
S8397

>  <Synonyms> (2,757)
Eltanexor

>  <Target> (2,757)
XPO1

>  <Form> (2,757)
free base

>  <URL> (2,757)
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>  <CAS Number> (2,757)
1642300-52-4

>  <ALogP> (2,757)
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6

$$$$
TAS-102.cdx
csChFnd80/05111810222D

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>  <Synonyms> (2,758)
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>  <Target> (2,758)
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>  <Form> (2,758)
hydrochloride

>  <URL> (2,758)
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>  <ALogP> (2,758)
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K-Ras(G12C)

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free base

>  <URL> (2,759)
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>  <URL> (2,760)
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CDK19,CDK8

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free base

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MSC2530818.cdx
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CDK8

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free base

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http://www.selleckchem.com/products/msc2530818.html

>  <CAS Number> (2,771)
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$$$$
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csChFnd80/05111810222D

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>  <URL> (2,772)
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$$$$
Tirofiban Hydrochloride.cdx
csChFnd80/05111810222D

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C22H39ClN2O6S

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Tirofiban Hydrochloride

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S8594

>  <Synonyms> (2,773)
MK-383 Hydrochloride

>  <Target> (2,773)
GPIIb/IIIa

>  <Form> (2,773)
hydrochloride hydrate

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3BDO.cdx
csChFnd80/05111810222D

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3BDO

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>  <Synonyms> (2,774)
3-benzyl-5-((2-nitrophenoxy) methyl)-dihydrofuran-2(3H)-one

>  <Target> (2,774)
FKBP1A

>  <Form> (2,774)
free base

>  <URL> (2,774)
http://www.selleckchem.com/products/3bdo.html

>  <CAS Number> (2,774)
890405-51-3

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$$$$
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P2X2/3,P2X3

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475205-49-3

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ALK,ALK(L1196M),ALK(G1202R),Src

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GSK2982772.cdx
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free base

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GBT440.cdx
csChFnd80/05111810222D

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Autophagy

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>  <HBD_Count> (2,788)
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>  <Num_RotatableBonds> (2,788)
4

$$$$
GSK'872 (GSK2399872A).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,789)
2789

>  <Formula> (2,789)
C19H17N3O2S2

>  <MolWeight> (2,789)
383.48718

>  <Item Name> (2,789)
GSK'872 (GSK2399872A)

>  <Catalog Number> (2,789)
S8465

>  <Synonyms> (2,789)
N/A

>  <Target> (2,789)
RIP3K

>  <Form> (2,789)
Free base

>  <URL> (2,789)
http://www.selleckchem.com/products/GSK872-GSK2399872A.html

>  <CAS Number> (2,789)
1346546-69-7

>  <ALogP> (2,789)
3.902

>  <HBA_Count> (2,789)
4

>  <HBD_Count> (2,789)
1

>  <Num_RotatableBonds> (2,789)
4

$$$$
KRpep-2d.cdx
csChFnd80/05111810222D

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Belizatinib (TSR-011)

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S8511

>  <Synonyms> (2,794)
N/A

>  <Target> (2,794)
ALK,TRK

>  <Form> (2,794)
free base

>  <URL> (2,794)
http://www.selleckchem.com/products/tsr-011-belizatinib.html

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1357920-84-3

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$$$$
HJC0152.cdx
csChFnd80/05111810222D

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>  <Formula> (2,795)
C15H14Cl3N3O4

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S8561

>  <Synonyms> (2,795)
N/A

>  <Target> (2,795)
STAT3

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hydrochloride

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1420290-99-8

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6

$$$$
Autophinib.cdx
csChFnd80/05111810222D

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M  END
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2796

>  <Formula> (2,796)
C14H11ClN6O3

>  <MolWeight> (2,796)
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>  <Item Name> (2,796)
Autophinib

>  <Catalog Number> (2,796)
S8596

>  <Synonyms> (2,796)
N/A

>  <Target> (2,796)
autophagy

>  <Form> (2,796)
free base

>  <URL> (2,796)
http://www.selleckchem.com/products/autophinib.html

>  <CAS Number> (2,796)
1644443-47-9

>  <ALogP> (2,796)
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5

$$$$
FIN56.cdx
csChFnd80/05111810222D

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>  <Formula> (2,797)
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>  <MolWeight> (2,797)
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>  <Item Name> (2,797)
FIN56

>  <Catalog Number> (2,797)
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>  <Synonyms> (2,797)
N/A

>  <Target> (2,797)
squalene synthase,ferroptosis

>  <Form> (2,797)
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>  <URL> (2,797)
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>  <CAS Number> (2,797)
1083162-61-1

>  <ALogP> (2,797)
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$$$$
BGB-283.cdx
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Beigene-283

>  <Target> (2,798)
RAF,EGFR

>  <Form> (2,798)
free base

>  <URL> (2,798)
http://www.selleckchem.com/products/bgb-283-bgb283.html

>  <CAS Number> (2,798)
1446090-79-4

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$$$$
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$$$$
PRN1371.cdx
csChFnd80/05111810222D

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free base

>  <URL> (2,800)
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$$$$
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>  <Formula> (2,801)
C14H13ClF6N6

>  <MolWeight> (2,801)
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>  <Item Name> (2,801)
Vorasidenib (AG-881)

>  <Catalog Number> (2,801)
S8611

>  <Synonyms> (2,801)
N/A

>  <Target> (2,801)
IDH1,IDH2

>  <Form> (2,801)
free base

>  <URL> (2,801)
http://www.selleckchem.com/products/ag-881.html

>  <CAS Number> (2,801)
1644545-52-7

>  <ALogP> (2,801)
5.146

>  <HBA_Count> (2,801)
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>  <HBD_Count> (2,801)
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>  <Num_RotatableBonds> (2,801)
7

$$$$
S 38093.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,802)
2802

>  <Formula> (2,802)
C17H24N2O2

>  <MolWeight> (2,802)
288.38466

>  <Item Name> (2,802)
S 38093

>  <Catalog Number> (2,802)
S8598

>  <Synonyms> (2,802)
N/A

>  <Target> (2,802)
human H3 receptor,mouse H3 receptor,rat H3 r

>  <Form> (2,802)
free base

>  <URL> (2,802)
http://www.selleckchem.com/products/S-38093.html

>  <CAS Number> (2,802)
862896-30-8

>  <ALogP> (2,802)
2.201

>  <HBA_Count> (2,802)
2

>  <HBD_Count> (2,802)
1

>  <Num_RotatableBonds> (2,802)
6

$$$$
Ensartinib (X-396).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,803)
2803

>  <Formula> (2,803)
C26H27Cl2FN6O3

>  <MolWeight> (2,803)
561.4353832

>  <Item Name> (2,803)
Ensartinib (X-396)

>  <Catalog Number> (2,803)
S8230

>  <Synonyms> (2,803)
N/A

>  <Target> (2,803)
Met,ALK

>  <Form> (2,803)
free base

>  <URL> (2,803)
http://www.selleckchem.com/products/ensartinib-x-396.html

>  <CAS Number> (2,803)
1370651-20-9

>  <ALogP> (2,803)
4.287

>  <HBA_Count> (2,803)
5

>  <HBD_Count> (2,803)
3

>  <Num_RotatableBonds> (2,803)
6

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,804)
2804

>  <Formula> (2,804)
C29H44N8O3

>  <MolWeight> (2,804)
552.71146

>  <Item Name> (2,804)
Gilteritinib (ASP2215)

>  <Catalog Number> (2,804)
S7754

>  <Synonyms> (2,804)
N/A

>  <Target> (2,804)
FLT3,Axl

>  <Form> (2,804)
free base

>  <URL> (2,804)
http://www.selleckchem.com/products/gilteritinib-asp2215.html

>  <CAS Number> (2,804)
1254053-43-4

>  <ALogP> (2,804)
2.401

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>  <HBD_Count> (2,804)
3

>  <Num_RotatableBonds> (2,804)
9

$$$$
NCT-503.cdx
csChFnd80/05111810222D

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csChFnd80/05111810222D

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S3608 Demethylzeylasteral.cdx
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 22  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  6  0  0  0
 11 17  1  0  0  0  0
 14 18  1  1  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 25  1  1  0  0  0
M  END
>  <Mol_ID> (2,809)
2809

>  <Formula> (2,809)
C19H30O2

>  <MolWeight> (2,809)
290.4403

>  <Item Name> (2,809)
Dihydrotestosterone (DHT)

>  <Catalog Number> (2,809)
S4757

>  <Synonyms> (2,809)
androstanolone, stanolone, 5¦Á-DHT

>  <Target> (2,809)
androgen receptor

>  <Form> (2,809)
free base

>  <URL> (2,809)
http://www.selleckchem.com/products/dihydrotestosterone.html

>  <CAS Number> (2,809)
521-18-6

>  <ALogP> (2,809)
3.301

>  <HBA_Count> (2,809)
1

>  <HBD_Count> (2,809)
1

>  <Num_RotatableBonds> (2,809)
0

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/05111810222D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
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  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
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 17 23  1  0  0  0  0
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 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
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 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (2,810)
2810

>  <Formula> (2,810)
C37H42Cl2N2O6

>  <MolWeight> (2,810)
681.64518

>  <Item Name> (2,810)
Berbamine (dihydrochloride)

>  <Catalog Number> (2,810)
S3609

>  <Synonyms> (2,810)
N/A

>  <Target> (2,810)
NF-¦ÊB,bcr/abl

>  <Form> (2,810)
dihydrochloride

>  <URL> (2,810)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

>  <CAS Number> (2,810)
6078-17-7

>  <ALogP> (2,810)
7.756

>  <HBA_Count> (2,810)
5

>  <HBD_Count> (2,810)
1

>  <Num_RotatableBonds> (2,810)
3

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/05111810222D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9906    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
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 16 18  2  0  0  0  0
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 19 20  1  0  0  0  0
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 22 24  1  0  0  0  0
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 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (2,811)
2811

>  <Formula> (2,811)
C18H16O8

>  <MolWeight> (2,811)
360.31484

>  <Item Name> (2,811)
Rosmarinic acid

>  <Catalog Number> (2,811)
S3612

>  <Synonyms> (2,811)
Rosemary acid

>  <Target> (2,811)
IKK ¦Â

>  <Form> (2,811)
free base

>  <URL> (2,811)
http://www.selleckchem.com/products/rosmarinic-acid.html

>  <CAS Number> (2,811)
20283-92-5

>  <ALogP> (2,811)
2.706

>  <HBA_Count> (2,811)
3

>  <HBD_Count> (2,811)
4

>  <Num_RotatableBonds> (2,811)
7

$$$$
S3618 Acetylspiramycin.cdx
csChFnd80/05111810222D

 62 65  0  0  0  0  0  0  0  0999 V2000
   10.7783    7.4227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7783    5.9523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.6598    9.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.0825    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> (2,812)
2812

>  <Formula> (2,812)
C45H76N2O15

>  <MolWeight> (2,812)
885.08934

>  <Item Name> (2,812)
Acetylspiramycin (ASPM)

>  <Catalog Number> (2,812)
S3618

>  <Synonyms> (2,812)
Spiramycin II, Foromacidin B

>  <Target> (2,812)
Others

>  <Form> (2,812)
free base

>  <URL> (2,812)
http://www.selleckchem.com/products/acetylspiramycin.html

>  <CAS Number> (2,812)
24916-51-6

>  <ALogP> (2,812)
2.428

>  <HBA_Count> (2,812)
12

>  <HBD_Count> (2,812)
2

>  <Num_RotatableBonds> (2,812)
13

$$$$
S3605 Borneol.cdx
csChFnd80/05111810222D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.6382    1.8442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7767    3.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    1.1012    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9963    2.4523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9219    4.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3473    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8439    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    3.5671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  6  0  0  0
M  END
>  <Mol_ID> (2,813)
2813

>  <Formula> (2,813)
C10H18O

>  <MolWeight> (2,813)
154.24932

>  <Item Name> (2,813)
Borneol

>  <Catalog Number> (2,813)
S3605

>  <Synonyms> (2,813)
N/A

>  <Target> (2,813)
TRPM8

>  <Form> (2,813)
free base

>  <URL> (2,813)
http://www.selleckchem.com/products/borneol.html

>  <CAS Number> (2,813)
507-70-0

>  <ALogP> (2,813)
1.975

>  <HBA_Count> (2,813)
0

>  <HBD_Count> (2,813)
1

>  <Num_RotatableBonds> (2,813)
0

$$$$
S3619 Citicoline sodium.cdx
csChFnd80/05111810222D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.4612    5.3353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4663    6.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3399    4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    4.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2702    7.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6935    7.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487    3.2064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1484    3.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9332    4.9464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    8.8465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0550    6.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6898    8.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
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  2  5  1  0  0  0  0
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  3  7  1  0  0  0  0
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 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,814)
2814

>  <Formula> (2,814)
C14H25N4NaO11P2

>  <MolWeight> (2,814)
510.305792

>  <Item Name> (2,814)
Citicoline sodium

>  <Catalog Number> (2,814)
S3619

>  <Synonyms> (2,814)
CDP-choline

>  <Target> (2,814)
Others

>  <Form> (2,814)
sodium salt

>  <URL> (2,814)
http://www.selleckchem.com/products/citicoline-sodium.html

>  <CAS Number> (2,814)
33818-15-4

>  <ALogP> (2,814)
-6.88

>  <HBA_Count> (2,814)
6

>  <HBD_Count> (2,814)
3

>  <Num_RotatableBonds> (2,814)
10

$$$$
S3606 Fangchinoline.cdx
csChFnd80/05111810222D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    8.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    6.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2048    8.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    8.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   10.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    8.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2414   10.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7403    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 44  2  0  0  0  0
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 43 45  2  0  0  0  0
M  END
>  <Mol_ID> (2,815)
2815

>  <Formula> (2,815)
C37H40N2O6

>  <MolWeight> (2,815)
608.7233

>  <Item Name> (2,815)
Fangchinoline

>  <Catalog Number> (2,815)
S3606

>  <Synonyms> (2,815)
N/A

>  <Target> (2,815)
HIV-1

>  <Form> (2,815)
free base

>  <URL> (2,815)
http://www.selleckchem.com/products/fangchinoline.html

>  <CAS Number> (2,815)
33889-68-8

>  <ALogP> (2,815)
6.992

>  <HBA_Count> (2,815)
5

>  <HBD_Count> (2,815)
1

>  <Num_RotatableBonds> (2,815)
3

$$$$
S3691 4-Chlorosalicylic acid.cdx
csChFnd80/05111810222D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6385    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2128    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  9  2  0  0  0  0
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  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,816)
2816

>  <Formula> (2,816)
C7H5ClO3

>  <MolWeight> (2,816)
172.5658

>  <Item Name> (2,816)
4-Chloro-2-hydroxybenzoic acid

>  <Catalog Number> (2,816)
S3691

>  <Synonyms> (2,816)
4-chloro salicylic acid

>  <Target> (2,816)
Others

>  <Form> (2,816)
free base

>  <URL> (2,816)
http://www.selleckchem.com/products/4-chlorosalicylic-acid.html

>  <CAS Number> (2,816)
5106-98-9

>  <ALogP> (2,816)
1.882

>  <HBA_Count> (2,816)
1

>  <HBD_Count> (2,816)
1

>  <Num_RotatableBonds> (2,816)
1

$$$$
S3692 N-Ethylmaleimide.cdx
csChFnd80/05111810222D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4560    2.0987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    2.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4560    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    4.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9158    2.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
>  <Mol_ID> (2,817)
2817

>  <Formula> (2,817)
C6H7NO2

>  <MolWeight> (2,817)
125.12528

>  <Item Name> (2,817)
N-Ethylmaleimide (NEM)

>  <Catalog Number> (2,817)
S3692

>  <Synonyms> (2,817)
N/A

>  <Target> (2,817)
cysteine peptidases

>  <Form> (2,817)
free base

>  <URL> (2,817)
http://www.selleckchem.com/products/n-ethylmaleimide-nem.html

>  <CAS Number> (2,817)
128-53-0

>  <ALogP> (2,817)
0.16

>  <HBA_Count> (2,817)
2

>  <HBD_Count> (2,817)
0

>  <Num_RotatableBonds> (2,817)
1

$$$$
S3696 PTP Inhibitor I.cdx
csChFnd80/05111810222D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6288    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515    2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    4.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2468    2.8061    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,818)
2818

>  <Formula> (2,818)
C8H7BrO2

>  <MolWeight> (2,818)
215.04398

>  <Item Name> (2,818)
PTP Inhibitor I

>  <Catalog Number> (2,818)
S3696

>  <Synonyms> (2,818)
¦Á-Bromo-4-hydroxyacetophenone,SHP-1 Inhibitor II

>  <Target> (2,818)
protein tyrosine phosphatase

>  <Form> (2,818)
free base

>  <URL> (2,818)
http://www.selleckchem.com/products/ptp-inhibitor-i.html

>  <CAS Number> (2,818)
2491-38-5

>  <ALogP> (2,818)
2.005

>  <HBA_Count> (2,818)
1

>  <HBD_Count> (2,818)
1

>  <Num_RotatableBonds> (2,818)
2

$$$$
S3697 Mafenide hydrochloride.cdx
csChFnd80/05111810222D

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.8376    3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    3.9451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    1.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128    3.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504    4.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336    5.1514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7543    2.7387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4226    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,819)
2819

>  <Formula> (2,819)
C7H11ClN2O2S

>  <MolWeight> (2,819)
222.69244

>  <Item Name> (2,819)
Mafenide hydrochloride

>  <Catalog Number> (2,819)
S3697

>  <Synonyms> (2,819)
4-Aminomethylbenzenesulfonamide hydrochloride

>  <Target> (2,819)
carbonic anhydrase

>  <Form> (2,819)
hydrochloride

>  <URL> (2,819)
http://www.selleckchem.com/products/mafenide-hydrochloride.html

>  <CAS Number> (2,819)
138-37-4

>  <ALogP> (2,819)
0.023

>  <HBA_Count> (2,819)
2

>  <HBD_Count> (2,819)
2

>  <Num_RotatableBonds> (2,819)
2

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/05111810222D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 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
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,820)
2820

>  <Formula> (2,820)
C19H22ClN

>  <MolWeight> (2,820)
299.83768

>  <Item Name> (2,820)
Nortriptyline hydrochloride

>  <Catalog Number> (2,820)
S3698

>  <Synonyms> (2,820)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (2,820)
Kv channels

>  <Form> (2,820)
hydrochloride

>  <URL> (2,820)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

>  <CAS Number> (2,820)
894-71-3

>  <ALogP> (2,820)
4.618

>  <HBA_Count> (2,820)
0

>  <HBD_Count> (2,820)
1

>  <Num_RotatableBonds> (2,820)
3

$$$$
S3700 DHBP (dibromide).cdx
csChFnd80/05111810222D

 28 27  0  0  0  0  0  0  0  0999 V2000
   10.9532    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1656    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3812    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606    2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3859    4.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5983    2.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5606    0.7746    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.6049    4.2005    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2746    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8183    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0308    4.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2432    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4556    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6681    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8805    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0929    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    2.3289    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   15.8561    2.5476    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  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
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 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> (2,821)
2821

>  <Formula> (2,821)
C24H38Br2N2

>  <MolWeight> (2,821)
514.37992

>  <Item Name> (2,821)
DHBP dibromide

>  <Catalog Number> (2,821)
S3700

>  <Synonyms> (2,821)
1,1'-diheptyl-4,4'-bipyridinium dibromide

>  <Target> (2,821)
Others

>  <Form> (2,821)
dibromide

>  <URL> (2,821)
http://www.selleckchem.com/products/dhbp-dibromide.html

>  <CAS Number> (2,821)
6159-05-3

>  <ALogP> (2,821)
3.116

>  <HBA_Count> (2,821)
0

>  <HBD_Count> (2,821)
0

>  <Num_RotatableBonds> (2,821)
13

$$$$
S3701 Benactyzine hydrochloride.cdx
csChFnd80/05111810222D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.6286    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    4.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2768    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4903    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    4.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1272    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    1.5549    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    6.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    3.4998    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  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
 11 13  1  0  0  0  0
  2 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  2  1  0  0  0  0
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 23 24  2  0  0  0  0
 24  3  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,822)
2822

>  <Formula> (2,822)
C20H26ClNO3

>  <MolWeight> (2,822)
363.87834

>  <Item Name> (2,822)
Benactyzine hydrochloride

>  <Catalog Number> (2,822)
S3701

>  <Synonyms> (2,822)
N/A

>  <Target> (2,822)
AChR

>  <Form> (2,822)
hydrochloride

>  <URL> (2,822)
http://www.selleckchem.com/products/benactyzine-hydrochloride.html

>  <CAS Number> (2,822)
57-37-4

>  <ALogP> (2,822)
3.832

>  <HBA_Count> (2,822)
2

>  <HBD_Count> (2,822)
0

>  <Num_RotatableBonds> (2,822)
9

$$$$
S3687 Urea.cdx
csChFnd80/05111810222D

  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
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (2,823)
2823

>  <Formula> (2,823)
CH4N2O

>  <MolWeight> (2,823)
60.05526

>  <Item Name> (2,823)
Urea

>  <Catalog Number> (2,823)
S3687

>  <Synonyms> (2,823)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (2,823)
Others

>  <Form> (2,823)
free base

>  <URL> (2,823)
http://www.selleckchem.com/products/urea.html

>  <CAS Number> (2,823)
57-13-6

>  <ALogP> (2,823)
-1.043

>  <HBA_Count> (2,823)
1

>  <HBD_Count> (2,823)
2

>  <Num_RotatableBonds> (2,823)
0

$$$$
S3703 Phenethyl alcohol.cdx
csChFnd80/05111810222D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,824)
2824

>  <Formula> (2,824)
C8H10O

>  <MolWeight> (2,824)
122.1644

>  <Item Name> (2,824)
Phenethyl alcohol

>  <Catalog Number> (2,824)
S3703

>  <Synonyms> (2,824)
2-phenylethanol, 2-Phenylethyl alcohol, Benzeneethanol, Phenylethanol

>  <Target> (2,824)
Others

>  <Form> (2,824)
free base

>  <URL> (2,824)
http://www.selleckchem.com/products/phenethyl-alcohol.html

>  <CAS Number> (2,824)
60-12-8

>  <ALogP> (2,824)
1.546

>  <HBA_Count> (2,824)
0

>  <HBD_Count> (2,824)
1

>  <Num_RotatableBonds> (2,824)
2

$$$$
S3699 2,3-Butanedione-2-monoxime.cdx
csChFnd80/05111810222D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118    3.5111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177    4.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,825)
2825

>  <Formula> (2,825)
C4H7NO2

>  <MolWeight> (2,825)
101.10388

>  <Item Name> (2,825)
2,3-Butanedione-2-monoxime

>  <Catalog Number> (2,825)
S3699

>  <Synonyms> (2,825)
Diacetyl monoxime, Diacetylmonoxime

>  <Target> (2,825)
skeletal muscle myosin-II

>  <Form> (2,825)
free base

>  <URL> (2,825)
http://www.selleckchem.com/products/2-3-butanedione-2-monoxime.html

>  <CAS Number> (2,825)
57-71-6

>  <ALogP> (2,825)
-0.161

>  <HBA_Count> (2,825)
2

>  <HBD_Count> (2,825)
0

>  <Num_RotatableBonds> (2,825)
1

$$$$
S3634 6-Hydroxyflavone.cdx
csChFnd80/05111810222D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6263    2.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317    4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    2.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2513    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4610    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6815    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,826)
2826

>  <Formula> (2,826)
C15H10O3

>  <MolWeight> (2,826)
238.2381

>  <Item Name> (2,826)
6-Hydroxyflavone (6-HF)

>  <Catalog Number> (2,826)
S3634

>  <Synonyms> (2,826)
N/A

>  <Target> (2,826)
GABAA receptors

>  <Form> (2,826)
free base

>  <URL> (2,826)
http://www.selleckchem.com/products/6-hydroxyflavone-6-hf.html

>  <CAS Number> (2,826)
6665-83-4

>  <ALogP> (2,826)
2.894

>  <HBA_Count> (2,826)
2

>  <HBD_Count> (2,826)
1

>  <Num_RotatableBonds> (2,826)
1

$$$$
S3616 Asiaticoside.cdx
csChFnd80/05111810222D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,827)
2827

>  <Formula> (2,827)
C48H78O19

>  <MolWeight> (2,827)
959.12152

>  <Item Name> (2,827)
Asiaticoside

>  <Catalog Number> (2,827)
S3616

>  <Synonyms> (2,827)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (2,827)
Others

>  <Form> (2,827)
free base

>  <URL> (2,827)
http://www.selleckchem.com/products/asiaticoside.html

>  <CAS Number> (2,827)
16830-15-2

>  <ALogP> (2,827)
-0.101

>  <HBA_Count> (2,827)
7

>  <HBD_Count> (2,827)
12

>  <Num_RotatableBonds> (2,827)
10

$$$$
S3617 (20S)-Protopanaxatriol.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,828)
2828

>  <Formula> (2,828)
C30H52O4

>  <MolWeight> (2,828)
476.73148

>  <Item Name> (2,828)
(20S)-Protopanaxatriol

>  <Catalog Number> (2,828)
S3617

>  <Synonyms> (2,828)
g-PPT, 20(S)-APPT

>  <Target> (2,828)
GR,ER

>  <Form> (2,828)
free base

>  <URL> (2,828)
http://www.selleckchem.com/products/20s-protopanaxatriol.html

>  <CAS Number> (2,828)
34080-08-5

>  <ALogP> (2,828)
4.62

>  <HBA_Count> (2,828)
0

>  <HBD_Count> (2,828)
3

>  <Num_RotatableBonds> (2,828)
4

$$$$
S3631 (S)-Methylisothiourea sulfate.cdx
csChFnd80/05111810222D

  6  4  0  0  0  0  0  0  0  0999 V2000
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    2.4249    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    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
  2  5  1  0  0  0  0
A    6
?0.5H2SO4?
M  END
>  <Mol_ID> (2,829)
2829

>  <Formula> (2,829)
C2H6N2RS

>  <MolWeight> (2,829)
90.14744

>  <Item Name> (2,829)
(S)-Methylisothiourea sulfate

>  <Catalog Number> (2,829)
S3631

>  <Synonyms> (2,829)
N/A

>  <Target> (2,829)
iNOS

>  <Form> (2,829)
sulfate

>  <URL> (2,829)
http://www.selleckchem.com/products/s-methylisothiourea-sulfate.html

>  <CAS Number> (2,829)
867-44-7

>  <ALogP> (2,829)
1.158

>  <HBA_Count> (2,829)
0

>  <HBD_Count> (2,829)
1

>  <Num_RotatableBonds> (2,829)
1

$$$$
S3632 Trichloroisocyanuric acid.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,830)
2830

>  <Formula> (2,830)
C3Cl3N3O3

>  <MolWeight> (2,830)
232.4094

>  <Item Name> (2,830)
Trichloroisocyanuric acid

>  <Catalog Number> (2,830)
S3632

>  <Synonyms> (2,830)
N/A

>  <Target> (2,830)
Others

>  <Form> (2,830)
free base

>  <URL> (2,830)
http://www.selleckchem.com/products/trichloroisocyanuric-acid.html

>  <CAS Number> (2,830)
87-90-1

>  <ALogP> (2,830)
1.107

>  <HBA_Count> (2,830)
3

>  <HBD_Count> (2,830)
0

>  <Num_RotatableBonds> (2,830)
0

$$$$
S3633 Pyrrolidinedithiocarbamate (ammonium).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,831)
2831

>  <Formula> (2,831)
C5H12N2S2

>  <MolWeight> (2,831)
164.29218

>  <Item Name> (2,831)
Pyrrolidinedithiocarbamate ammonium

>  <Catalog Number> (2,831)
S3633

>  <Synonyms> (2,831)
APDC, PDTC

>  <Target> (2,831)
NF-¦ÊB

>  <Form> (2,831)
ammonium salt

>  <URL> (2,831)
http://www.selleckchem.com/products/pyrrolidinedithiocarbamate-ammoniumammonium.html

>  <CAS Number> (2,831)
5108-96-3

>  <ALogP> (2,831)
2.172

>  <HBA_Count> (2,831)
0

>  <HBD_Count> (2,831)
0

>  <Num_RotatableBonds> (2,831)
1

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,832)
2832

>  <Formula> (2,832)
C42H68N2O16

>  <MolWeight> (2,832)
856.99312

>  <Item Name> (2,832)
Diammonium Glycyrrhizinate

>  <Catalog Number> (2,832)
S3622

>  <Synonyms> (2,832)
N/A

>  <Target> (2,832)
Others

>  <Form> (2,832)
ammonium salt

>  <URL> (2,832)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

>  <CAS Number> (2,832)
79165-06-3

>  <ALogP> (2,832)
-4.247

>  <HBA_Count> (2,832)
8

>  <HBD_Count> (2,832)
5

>  <Num_RotatableBonds> (2,832)
7

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,833)
2833

>  <Formula> (2,833)
C37H40N2O6

>  <MolWeight> (2,833)
608.7233

>  <Item Name> (2,833)
(+)-Fangchinoline

>  <Catalog Number> (2,833)
S3611

>  <Synonyms> (2,833)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (2,833)
Others

>  <Form> (2,833)
free base

>  <URL> (2,833)
http://www.selleckchem.com/products/s-s-fangchinoline.html

>  <CAS Number> (2,833)
436-77-1

>  <ALogP> (2,833)
6.992

>  <HBA_Count> (2,833)
5

>  <HBD_Count> (2,833)
1

>  <Num_RotatableBonds> (2,833)
3

$$$$
S3613 Scoparone.cdx
csChFnd80/05111810222D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,834)
2834

>  <Formula> (2,834)
C11H10O4

>  <MolWeight> (2,834)
206.1947

>  <Item Name> (2,834)
Scoparone

>  <Catalog Number> (2,834)
S3613

>  <Synonyms> (2,834)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (2,834)
Others

>  <Form> (2,834)
free base

>  <URL> (2,834)
http://www.selleckchem.com/products/scoparone.html

>  <CAS Number> (2,834)
120-08-1

>  <ALogP> (2,834)
1.866

>  <HBA_Count> (2,834)
4

>  <HBD_Count> (2,834)
0

>  <Num_RotatableBonds> (2,834)
2

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/05111810222D

 19 21  0  0  0  0  0  0  0  0999 V2000
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    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (2,835)
2835

>  <Formula> (2,835)
C15H18O2

>  <MolWeight> (2,835)
230.30222

>  <Item Name> (2,835)
Dehydrocostus Lactone

>  <Catalog Number> (2,835)
S3615

>  <Synonyms> (2,835)
N/A

>  <Target> (2,835)
IKK¦Â

>  <Form> (2,835)
free base

>  <URL> (2,835)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

>  <CAS Number> (2,835)
477-43-0

>  <ALogP> (2,835)
3.282

>  <HBA_Count> (2,835)
2

>  <HBD_Count> (2,835)
0

>  <Num_RotatableBonds> (2,835)
0

$$$$
S3629 Syringic acid.cdx
csChFnd80/05111810222D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8440    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6332    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    1.4194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
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M  END
>  <Mol_ID> (2,836)
2836

>  <Formula> (2,836)
C9H10O5

>  <MolWeight> (2,836)
198.1727

>  <Item Name> (2,836)
Syringic acid

>  <Catalog Number> (2,836)
S3629

>  <Synonyms> (2,836)
3,5-dimethyl ether Gallic Acid, 3,5-dimethoxy-4-hydroxy Benzoic Acid, NSC 2129, SYRA

>  <Target> (2,836)
Others

>  <Form> (2,836)
free base

>  <URL> (2,836)
http://www.selleckchem.com/products/syringic-acid.html

>  <CAS Number> (2,836)
530-57-4

>  <ALogP> (2,836)
1.184

>  <HBA_Count> (2,836)
3

>  <HBD_Count> (2,836)
1

>  <Num_RotatableBonds> (2,836)
3

$$$$
S3630 Methyl Vanillate.cdx
csChFnd80/05111810222D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.6085    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    4.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    4.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0326    4.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210    6.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,837)
2837

>  <Formula> (2,837)
C9H10O4

>  <MolWeight> (2,837)
182.1733

>  <Item Name> (2,837)
Methyl Vanillate

>  <Catalog Number> (2,837)
S3630

>  <Synonyms> (2,837)
N/A

>  <Target> (2,837)
Wnt/¦Â-Catenin

>  <Form> (2,837)
free base

>  <URL> (2,837)
http://www.selleckchem.com/products/methyl-vanillate.html

>  <CAS Number> (2,837)
3943-74-6

>  <ALogP> (2,837)
1.426

>  <HBA_Count> (2,837)
3

>  <HBD_Count> (2,837)
1

>  <Num_RotatableBonds> (2,837)
3

$$$$
S3610 Cordycepin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,838)
2838

>  <Formula> (2,838)
C10H13N5O3

>  <MolWeight> (2,838)
251.24192

>  <Item Name> (2,838)
Cordycepin

>  <Catalog Number> (2,838)
S3610

>  <Synonyms> (2,838)
N/A

>  <Target> (2,838)
Others

>  <Form> (2,838)
free base

>  <URL> (2,838)
http://www.selleckchem.com/products/cordycepin.html

>  <CAS Number> (2,838)
73-03-0

>  <ALogP> (2,838)
-1.308

>  <HBA_Count> (2,838)
4

>  <HBD_Count> (2,838)
3

>  <Num_RotatableBonds> (2,838)
2

$$$$
S3621 Pazufloxacin (mesylate).cdx
csChFnd80/05111810222D

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    4.8378    2.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,839)
2839

>  <Formula> (2,839)
C17H19FN2O7S

>  <MolWeight> (2,839)
414.4053632

>  <Item Name> (2,839)
Pazufloxacin mesylate

>  <Catalog Number> (2,839)
S3621

>  <Synonyms> (2,839)
T-3762, Pazucross

>  <Target> (2,839)
Antifection

>  <Form> (2,839)
methanesulfonate

>  <URL> (2,839)
http://www.selleckchem.com/products/pazufloxacin-mesylate.html

>  <CAS Number> (2,839)
163680-77-1

>  <ALogP> (2,839)
-1.899

>  <HBA_Count> (2,839)
3

>  <HBD_Count> (2,839)
1

>  <Num_RotatableBonds> (2,839)
2

$$$$
S3624 Quinolinic acid.cdx
csChFnd80/05111810222D

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    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
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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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M  END
>  <Mol_ID> (2,840)
2840

>  <Formula> (2,840)
C7H5NO4

>  <MolWeight> (2,840)
167.1189

>  <Item Name> (2,840)
Quinolinic acid

>  <Catalog Number> (2,840)
S3624

>  <Synonyms> (2,840)
pyridine-2,3-dicarboxylic acid, QUIN

>  <Target> (2,840)
NMDAR

>  <Form> (2,840)
free base

>  <URL> (2,840)
http://www.selleckchem.com/products/quinolinic-acid.html

>  <CAS Number> (2,840)
89-00-9

>  <ALogP> (2,840)
0.367

>  <HBA_Count> (2,840)
3

>  <HBD_Count> (2,840)
0

>  <Num_RotatableBonds> (2,840)
2

$$$$
S3625 Tyramine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,841)
2841

>  <Formula> (2,841)
C8H11NO

>  <MolWeight> (2,841)
137.17904

>  <Item Name> (2,841)
Tyramine

>  <Catalog Number> (2,841)
S3625

>  <Synonyms> (2,841)
4-hydroxyphenethylamine, para-tyramine, mydrial, uteramin

>  <Target> (2,841)
Others

>  <Form> (2,841)
free base

>  <URL> (2,841)
http://www.selleckchem.com/products/tyramine.html

>  <CAS Number> (2,841)
51-67-2

>  <ALogP> (2,841)
1.015

>  <HBA_Count> (2,841)
0

>  <HBD_Count> (2,841)
2

>  <Num_RotatableBonds> (2,841)
2

$$$$
S3626 Sesamol.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,842)
2842

>  <Formula> (2,842)
C7H6O3

>  <MolWeight> (2,842)
138.12074

>  <Item Name> (2,842)
Sesamol

>  <Catalog Number> (2,842)
S3626

>  <Synonyms> (2,842)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (2,842)
Others

>  <Form> (2,842)
free base

>  <URL> (2,842)
http://www.selleckchem.com/products/sesamol.html

>  <CAS Number> (2,842)
533-31-3

>  <ALogP> (2,842)
1.356

>  <HBA_Count> (2,842)
2

>  <HBD_Count> (2,842)
1

>  <Num_RotatableBonds> (2,842)
0

$$$$
S3627 Tryptamine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,843)
2843

>  <Formula> (2,843)
C10H12N2

>  <MolWeight> (2,843)
160.21568

>  <Item Name> (2,843)
Tryptamine

>  <Catalog Number> (2,843)
S3627

>  <Synonyms> (2,843)
N/A

>  <Target> (2,843)
5-HT receptor

>  <Form> (2,843)
free base

>  <URL> (2,843)
http://www.selleckchem.com/products/tryptamine.html

>  <CAS Number> (2,843)
61-54-1

>  <ALogP> (2,843)
1.55

>  <HBA_Count> (2,843)
0

>  <HBD_Count> (2,843)
2

>  <Num_RotatableBonds> (2,843)
2

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/05111810222D

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    2.4249    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,844)
2844

>  <Formula> (2,844)
C3H17Na2O11P

>  <MolWeight> (2,844)
306.113781

>  <Item Name> (2,844)
¦Â-Glycerophosphate sodium salt hydrate

>  <Catalog Number> (2,844)
S3620

>  <Synonyms> (2,844)
N/A

>  <Target> (2,844)
phosphotase

>  <Form> (2,844)
sodium salt hydrate

>  <URL> (2,844)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

>  <CAS Number> (2,844)
13408-09-8

>  <ALogP> (2,844)
-2.334

>  <HBA_Count> (2,844)
3

>  <HBD_Count> (2,844)
2

>  <Num_RotatableBonds> (2,844)
6

$$$$
S3684 Methacholine chloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,845)
2845

>  <Formula> (2,845)
C8H18ClNO2

>  <MolWeight> (2,845)
195.68702

>  <Item Name> (2,845)
Methacholine chloride

>  <Catalog Number> (2,845)
S3684

>  <Synonyms> (2,845)
Mecholyl chloride, Acetyl-¦Â-methylcholine chloride

>  <Target> (2,845)
muscarinic receptor

>  <Form> (2,845)
chloride

>  <URL> (2,845)
http://www.selleckchem.com/products/methacholine-chloride.html

>  <CAS Number> (2,845)
62-51-1

>  <ALogP> (2,845)
-3.492

>  <HBA_Count> (2,845)
2

>  <HBD_Count> (2,845)
0

>  <Num_RotatableBonds> (2,845)
4

$$$$
S3702 Dihydrothymine.cdx
csChFnd80/05111810222D

  9  9  0  0  0  0  0  0  0  0999 V2000
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    1.2194    2.1061    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    0.0000    0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,846)
2846

>  <Formula> (2,846)
C5H8N2O2

>  <MolWeight> (2,846)
128.12922

>  <Item Name> (2,846)
Dihydrothymine

>  <Catalog Number> (2,846)
S3702

>  <Synonyms> (2,846)
N/A

>  <Target> (2,846)
Others

>  <Form> (2,846)
free base

>  <URL> (2,846)
http://www.selleckchem.com/products/dihydrothymine.html

>  <CAS Number> (2,846)
696-04-8

>  <ALogP> (2,846)
-0.45

>  <HBA_Count> (2,846)
2

>  <HBD_Count> (2,846)
2

>  <Num_RotatableBonds> (2,846)
0

$$$$
S3704 4-Methylbenzylidene camphor.cdx
csChFnd80/05111810222D

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    1.6720    5.2097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    1.2747    8.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    7.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9848    2.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440    5.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
>  <Mol_ID> (2,847)
2847

>  <Formula> (2,847)
C18H22O

>  <MolWeight> (2,847)
254.36668

>  <Item Name> (2,847)
4-Methylbenzylidene camphor

>  <Catalog Number> (2,847)
S3704

>  <Synonyms> (2,847)
Enzacamene, 4-MBC

>  <Target> (2,847)
Others

>  <Form> (2,847)
free base

>  <URL> (2,847)
http://www.selleckchem.com/products/4-methylbenzylidene-camphor.html

>  <CAS Number> (2,847)
36861-47-9

>  <ALogP> (2,847)
4.473

>  <HBA_Count> (2,847)
1

>  <HBD_Count> (2,847)
0

>  <Num_RotatableBonds> (2,847)
1

$$$$
S3650 Penicillin V potassium salt.cdx
csChFnd80/05111810222D

 26 27  0  0  0  0  0  0  0  0999 V2000
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   10.7663    4.6507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2409    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    1.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6887    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,848)
2848

>  <Formula> (2,848)
C16H17KN2O5S

>  <MolWeight> (2,848)
388.47988

>  <Item Name> (2,848)
Penicillin V potassium salt

>  <Catalog Number> (2,848)
S3650

>  <Synonyms> (2,848)
Phenoxymethylpenicillin potassium salt

>  <Target> (2,848)
Antifection

>  <Form> (2,848)
potassium salt

>  <URL> (2,848)
http://www.selleckchem.com/products/penicillin-v-potassium-salt.html

>  <CAS Number> (2,848)
132-98-9

>  <ALogP> (2,848)
-0.55

>  <HBA_Count> (2,848)
3

>  <HBD_Count> (2,848)
1

>  <Num_RotatableBonds> (2,848)
5

$$$$
S3732 Avibactam sodium.cdx
csChFnd80/05111810222D

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 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,849)
2849

>  <Formula> (2,849)
C7H10N3NaO6S

>  <MolWeight> (2,849)
287.22557

>  <Item Name> (2,849)
Avibactam sodium

>  <Catalog Number> (2,849)
S3732

>  <Synonyms> (2,849)
AVE-1330A, NXL104

>  <Target> (2,849)
¦Â-lactamase

>  <Form> (2,849)
sodium salt

>  <URL> (2,849)
http://www.selleckchem.com/products/avibactam-sodium.html

>  <CAS Number> (2,849)
1192491-61-4

>  <ALogP> (2,849)
-3.785

>  <HBA_Count> (2,849)
3

>  <HBD_Count> (2,849)
1

>  <Num_RotatableBonds> (2,849)
3

$$$$
S3645 Kitasamycin.cdx
csChFnd80/05111810222D

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   12.1244    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   11.9019    9.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
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 23 24  2  0  0  0  0
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 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
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 27 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
  9 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
>  <Mol_ID> (2,850)
2850

>  <Formula> (2,850)
C40H67NO14

>  <MolWeight> (2,850)
785.95828

>  <Item Name> (2,850)
Kitasamycin

>  <Catalog Number> (2,850)
S3645

>  <Synonyms> (2,850)
leucomycin

>  <Target> (2,850)
Antifection

>  <Form> (2,850)
free base

>  <URL> (2,850)
http://www.selleckchem.com/products/kitasamycin.html

>  <CAS Number> (2,850)
1392-21-8

>  <ALogP> (2,850)
2.578

>  <HBA_Count> (2,850)
10

>  <HBD_Count> (2,850)
3

>  <Num_RotatableBonds> (2,850)
12

$$$$
S3646 Thimerosal.cdx
csChFnd80/05111810222D

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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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    4.8497    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    2.1502    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
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M  END
>  <Mol_ID> (2,851)
2851

>  <Formula> (2,851)
C9H9HgNaO2S

>  <MolWeight> (2,851)
404.81133

>  <Item Name> (2,851)
Thimerosal

>  <Catalog Number> (2,851)
S3646

>  <Synonyms> (2,851)
Thiomersalate, Mercurothiolate

>  <Target> (2,851)
Antifection

>  <Form> (2,851)
sodium salt

>  <URL> (2,851)
http://www.selleckchem.com/products/thimerosal.html

>  <CAS Number> (2,851)
54-64-8

>  <ALogP> (2,851)
1.286

>  <HBA_Count> (2,851)
0

>  <HBD_Count> (2,851)
0

>  <Num_RotatableBonds> (2,851)
4

$$$$
Chondroitin sulfate.cdx
csChFnd80/05111810222D

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    2.4249    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
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A   33
n
M  END
>  <Mol_ID> (2,852)
2852

>  <Formula> (2,852)
C16H27NO14RS

>  <MolWeight> (2,852)
489.44888

>  <Item Name> (2,852)
Chondroitin sulfate

>  <Catalog Number> (2,852)
S2416

>  <Synonyms> (2,852)
N/A

>  <Target> (2,852)
Others

>  <Form> (2,852)
sulfate

>  <URL> (2,852)
http://www.selleckchem.com/products/chondroitin-sulfate.html

>  <CAS Number> (2,852)
9007-28-7

>  <ALogP> (2,852)
-2.447

>  <HBA_Count> (2,852)
7

>  <HBD_Count> (2,852)
4

>  <Num_RotatableBonds> (2,852)
8

$$$$
S3675 Umbelliferone.cdx
csChFnd80/05111810222D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    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 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  8 10  1  0  0  0  0
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 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (2,853)
2853

>  <Formula> (2,853)
C9H6O3

>  <MolWeight> (2,853)
162.14214

>  <Item Name> (2,853)
Umbelliferone

>  <Catalog Number> (2,853)
S3675

>  <Synonyms> (2,853)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (2,853)
Others

>  <Form> (2,853)
free base

>  <URL> (2,853)
http://www.selleckchem.com/products/umbelliferone.html

>  <CAS Number> (2,853)
93-35-6

>  <ALogP> (2,853)
1.657

>  <HBA_Count> (2,853)
2

>  <HBD_Count> (2,853)
1

>  <Num_RotatableBonds> (2,853)
0

$$$$
S3676 Carbendazim.cdx
csChFnd80/05111810222D

 14 15  0  0  0  0  0  0  0  0999 V2000
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    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  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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 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,854)
2854

>  <Formula> (2,854)
C9H9N3O2

>  <MolWeight> (2,854)
191.18666

>  <Item Name> (2,854)
Carbendazim

>  <Catalog Number> (2,854)
S3676

>  <Synonyms> (2,854)
Mercarzole, Carbendazole

>  <Target> (2,854)
Others

>  <Form> (2,854)
free base

>  <URL> (2,854)
http://www.selleckchem.com/products/carbendazim.html

>  <CAS Number> (2,854)
10605-21-7

>  <ALogP> (2,854)
1.65

>  <HBA_Count> (2,854)
3

>  <HBD_Count> (2,854)
2

>  <Num_RotatableBonds> (2,854)
2

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/05111810222D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,855)
2855

>  <Formula> (2,855)
C9H8O2

>  <MolWeight> (2,855)
148.15862

>  <Item Name> (2,855)
Cinnamic acid

>  <Catalog Number> (2,855)
S3677

>  <Synonyms> (2,855)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid

>  <Target> (2,855)
Others

>  <Form> (2,855)
free base

>  <URL> (2,855)
http://www.selleckchem.com/products/cinnamic-acid.html

>  <CAS Number> (2,855)
140-10-3

>  <ALogP> (2,855)
1.927

>  <HBA_Count> (2,855)
1

>  <HBD_Count> (2,855)
0

>  <Num_RotatableBonds> (2,855)
2

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/05111810222D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,856)
2856

>  <Formula> (2,856)
C11H8O3

>  <MolWeight> (2,856)
188.17942

>  <Item Name> (2,856)
2-Methoxy-1,4-naphthoquinone

>  <Catalog Number> (2,856)
S3661

>  <Synonyms> (2,856)
N/A

>  <Target> (2,856)
PKC

>  <Form> (2,856)
free base

>  <URL> (2,856)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

>  <CAS Number> (2,856)
2348-82-5

>  <ALogP> (2,856)
1.445

>  <HBA_Count> (2,856)
3

>  <HBD_Count> (2,856)
0

>  <Num_RotatableBonds> (2,856)
1

$$$$
S3652 3-Nitropropionic acid.cdx
csChFnd80/05111810222D

  8  7  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,857)
2857

>  <Formula> (2,857)
C3H5NO4

>  <MolWeight> (2,857)
119.0761

>  <Item Name> (2,857)
3-Nitropropionic acid

>  <Catalog Number> (2,857)
S3652

>  <Synonyms> (2,857)
¦Â-Nitropropionic Acid, 3-NP

>  <Target> (2,857)
mitochondrial respiratory Complex II succin

>  <Form> (2,857)
free base

>  <URL> (2,857)
http://www.selleckchem.com/products/3-nitropropionic-acid.html

>  <CAS Number> (2,857)
504-88-1

>  <ALogP> (2,857)
0.02

>  <HBA_Count> (2,857)
1

>  <HBD_Count> (2,857)
0

>  <Num_RotatableBonds> (2,857)
3

$$$$
S3668 Thymopentin.cdx
csChFnd80/05111810222D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    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
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  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    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6995    8.4000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (2,858)
2858

>  <Formula> (2,858)
C30H49N9O9

>  <MolWeight> (2,858)
679.76496

>  <Item Name> (2,858)
Thymopentin

>  <Catalog Number> (2,858)
S3668

>  <Synonyms> (2,858)
TP5

>  <Target> (2,858)
Immunology & Inflammation related

>  <Form> (2,858)
free base

>  <URL> (2,858)
http://www.selleckchem.com/products/thymopentin.html

>  <CAS Number> (2,858)
69558-55-0

>  <ALogP> (2,858)
-6.675

>  <HBA_Count> (2,858)
6

>  <HBD_Count> (2,858)
9

>  <Num_RotatableBonds> (2,858)
23

$$$$
S3667 Imipenem.cdx
csChFnd80/05111810222D

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    3.5166    2.8041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6800    3.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1059    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (2,859)
2859

>  <Formula> (2,859)
C12H19N3O5S

>  <MolWeight> (2,859)
317.36136

>  <Item Name> (2,859)
Imipenem

>  <Catalog Number> (2,859)
S3667

>  <Synonyms> (2,859)
N/A

>  <Target> (2,859)
AmpC ¦Â-lactamase

>  <Form> (2,859)
hydrate

>  <URL> (2,859)
http://www.selleckchem.com/products/imipenem.html

>  <CAS Number> (2,859)
74431-23-5

>  <ALogP> (2,859)
-1.825

>  <HBA_Count> (2,859)
2

>  <HBD_Count> (2,859)
2

>  <Num_RotatableBonds> (2,859)
7

$$$$
S3670 Cefsulodin (sodium).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,860)
2860

>  <Formula> (2,860)
C22H19N4NaO8S2

>  <MolWeight> (2,860)
554.52803

>  <Item Name> (2,860)
Cefsulodin sodium

>  <Catalog Number> (2,860)
S3670

>  <Synonyms> (2,860)
Sulcephalosporin

>  <Target> (2,860)
mPTPB

>  <Form> (2,860)
sodium salt

>  <URL> (2,860)
http://www.selleckchem.com/products/cefsulodin-sodium.html

>  <CAS Number> (2,860)
52152-93-9

>  <ALogP> (2,860)
-3.557

>  <HBA_Count> (2,860)
3

>  <HBD_Count> (2,860)
2

>  <Num_RotatableBonds> (2,860)
8

$$$$
S3672 Cefonicid (sodium).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,861)
2861

>  <Formula> (2,861)
C18H16N6Na2O8S3

>  <MolWeight> (2,861)
586.52958

>  <Item Name> (2,861)
Cefonicid sodium

>  <Catalog Number> (2,861)
S3672

>  <Synonyms> (2,861)
Cefonicid sodium

>  <Target> (2,861)
Antifection

>  <Form> (2,861)
disodium salt

>  <URL> (2,861)
http://www.selleckchem.com/products/cefonicid-sodium.html

>  <CAS Number> (2,861)
61270-78-8

>  <ALogP> (2,861)
-4.327

>  <HBA_Count> (2,861)
5

>  <HBD_Count> (2,861)
2

>  <Num_RotatableBonds> (2,861)
9

$$$$
S3674 Levamlodipine.cdx
csChFnd80/05111810222D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,862)
2862

>  <Formula> (2,862)
C20H25ClN2O5

>  <MolWeight> (2,862)
408.8759

>  <Item Name> (2,862)
Levamlodipine

>  <Catalog Number> (2,862)
S3674

>  <Synonyms> (2,862)
S-amlodipine

>  <Target> (2,862)
calcium channel

>  <Form> (2,862)
free base

>  <URL> (2,862)
http://www.selleckchem.com/products/levamlodipine.html

>  <CAS Number> (2,862)
103129-82-4

>  <ALogP> (2,862)
1.576

>  <HBA_Count> (2,862)
5

>  <HBD_Count> (2,862)
2

>  <Num_RotatableBonds> (2,862)
10

$$$$
S3665 Trolox.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,863)
2863

>  <Formula> (2,863)
C14H18O4

>  <MolWeight> (2,863)
250.29032

>  <Item Name> (2,863)
Trolox

>  <Catalog Number> (2,863)
S3665

>  <Synonyms> (2,863)
N/A

>  <Target> (2,863)
Vitamin

>  <Form> (2,863)
free base

>  <URL> (2,863)
http://www.selleckchem.com/products/trolox.html

>  <CAS Number> (2,863)
53188-07-1

>  <ALogP> (2,863)
3.489

>  <HBA_Count> (2,863)
2

>  <HBD_Count> (2,863)
1

>  <Num_RotatableBonds> (2,863)
1

$$$$
S3120 Doxepin hydrochloride.cdx
csChFnd80/05111810222D

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    0.3246    5.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6834    6.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    7.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    7.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    6.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    7.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    8.6540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2211    8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    5.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751    5.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8382    7.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    1.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578    1.5490    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 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
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,864)
2864

>  <Formula> (2,864)
C19H22ClNO

>  <MolWeight> (2,864)
315.83708

>  <Item Name> (2,864)
Doxepin hydrochloride

>  <Catalog Number> (2,864)
S3120

>  <Synonyms> (2,864)
N/A

>  <Target> (2,864)
CYP2D6

>  <Form> (2,864)
hydrochloride

>  <URL> (2,864)
http://www.selleckchem.com/products/doxepin-hydrochloride-sinequan.html

>  <CAS Number> (2,864)
1229-29-4

>  <ALogP> (2,864)
4.29

>  <HBA_Count> (2,864)
1

>  <HBD_Count> (2,864)
0

>  <Num_RotatableBonds> (2,864)
3

$$$$
S3660 Uniconazole.cdx
csChFnd80/05111810222D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6377    6.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    7.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349    9.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592    8.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    5.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    5.6002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4939    8.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3348    9.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    4.2005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  6  1  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 12 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 15  2  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,865)
2865

>  <Formula> (2,865)
C15H18ClN3O

>  <MolWeight> (2,865)
291.77592

>  <Item Name> (2,865)
Uniconazole

>  <Catalog Number> (2,865)
S3660

>  <Synonyms> (2,865)
S 3307D, XE 1019D

>  <Target> (2,865)
cytochrome P450 707As

>  <Form> (2,865)
free base

>  <URL> (2,865)
http://www.selleckchem.com/products/uniconazole.html

>  <CAS Number> (2,865)
83657-22-1

>  <ALogP> (2,865)
3.098

>  <HBA_Count> (2,865)
2

>  <HBD_Count> (2,865)
1

>  <Num_RotatableBonds> (2,865)
4

$$$$
S3690 Pargyline (hydrochloride).cdx
csChFnd80/05111810222D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4200    3.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2264    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    3.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    0.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (2,866)
2866

>  <Formula> (2,866)
C11H14ClN

>  <MolWeight> (2,866)
195.68856

>  <Item Name> (2,866)
Pargyline hydrochloride

>  <Catalog Number> (2,866)
S3690

>  <Synonyms> (2,866)
Pargylamine hydrochloride

>  <Target> (2,866)
monoamine oxidase (MAO)-B

>  <Form> (2,866)
hydrochloride 

>  <URL> (2,866)
http://www.selleckchem.com/products/pargyline-hydrochloride.html

>  <CAS Number> (2,866)
306-07-0

>  <ALogP> (2,866)
3.477

>  <HBA_Count> (2,866)
0

>  <HBD_Count> (2,866)
0

>  <Num_RotatableBonds> (2,866)
3

$$$$
S3693 2,6-Dihydroxypurine.cdx
csChFnd80/05111810222D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    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    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,867)
2867

>  <Formula> (2,867)
C5H4N4O2

>  <MolWeight> (2,867)
152.11086

>  <Item Name> (2,867)
2,6-Dihydroxypurine

>  <Catalog Number> (2,867)
S3693

>  <Synonyms> (2,867)
xanthine, Isoxanthine

>  <Target> (2,867)
Others

>  <Form> (2,867)
free base

>  <URL> (2,867)
http://www.selleckchem.com/products/2-6-dihydroxypurine.html

>  <CAS Number> (2,867)
69-89-6

>  <ALogP> (2,867)
-0.718

>  <HBA_Count> (2,867)
3

>  <HBD_Count> (2,867)
3

>  <Num_RotatableBonds> (2,867)
0

$$$$
S3688 2,4-Diamino-6-hydroxypyrimidine.cdx
csChFnd80/05111810222D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    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    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
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,868)
2868

>  <Formula> (2,868)
C4H6N4O

>  <MolWeight> (2,868)
126.11664

>  <Item Name> (2,868)
2,4-Diamino-6-hydroxypyrimidine

>  <Catalog Number> (2,868)
S3688

>  <Synonyms> (2,868)
DAHP

>  <Target> (2,868)
GTP cyclohydrolase I

>  <Form> (2,868)
free base

>  <URL> (2,868)
http://www.selleckchem.com/products/2-4-diamino-6-hydroxypyrimidine.html

>  <CAS Number> (2,868)
56-06-4

>  <ALogP> (2,868)
-0.085

>  <HBA_Count> (2,868)
2

>  <HBD_Count> (2,868)
3

>  <Num_RotatableBonds> (2,868)
0

$$$$
S3713 Moxidectin.cdx
csChFnd80/05111810222D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.4539   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6708    9.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539    8.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4539   11.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968   11.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8474   10.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2370    7.9647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6306   12.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202   10.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8474   11.4615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1146    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0202    8.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632    6.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306   13.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834   10.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2637   10.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2327    8.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    5.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181   14.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1108    6.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057   13.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   10.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2132   10.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    2.3286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6534    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6534    5.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    1.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    7.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0202   11.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    0.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   12.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5308    9.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6799   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0488   12.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6489    8.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,869)
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>  <Formula> (2,869)
C37H53NO8

>  <MolWeight> (2,869)
639.81862

>  <Item Name> (2,869)
Moxidectin

>  <Catalog Number> (2,869)
S3713

>  <Synonyms> (2,869)
milbemycin B

>  <Target> (2,869)
Antifection

>  <Form> (2,869)
free base

>  <URL> (2,869)
http://www.selleckchem.com/products/moxidectin.html

>  <CAS Number> (2,869)
113507-06-5

>  <ALogP> (2,869)
5.026

>  <HBA_Count> (2,869)
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>  <HBD_Count> (2,869)
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3

$$$$
S3671 Quinestrol.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,870)
2870

>  <Formula> (2,870)
C25H32O2

>  <MolWeight> (2,870)
364.52038

>  <Item Name> (2,870)
Quinestrol

>  <Catalog Number> (2,870)
S3671

>  <Synonyms> (2,870)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (2,870)
Estrogen/progestogen Receptor

>  <Form> (2,870)
free base

>  <URL> (2,870)
http://www.selleckchem.com/products/quinestrol.html

>  <CAS Number> (2,870)
152-43-2

>  <ALogP> (2,870)
6.514

>  <HBA_Count> (2,870)
1

>  <HBD_Count> (2,870)
0

>  <Num_RotatableBonds> (2,870)
2

$$$$
Iopromide.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,871)
2871

>  <Formula> (2,871)
C18H24I3N3O8

>  <MolWeight> (2,871)
791.11187

>  <Item Name> (2,871)
Iopromide

>  <Catalog Number> (2,871)
S3207

>  <Synonyms> (2,871)
N/A

>  <Target> (2,871)
Others

>  <Form> (2,871)
free base

>  <URL> (2,871)
http://www.selleckchem.com/products/iopromide.html

>  <CAS Number> (2,871)
73334-07-3

>  <ALogP> (2,871)
-1.057

>  <HBA_Count> (2,871)
4

>  <HBD_Count> (2,871)
6

>  <Num_RotatableBonds> (2,871)
11

$$$$
S3726 Selexipag.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,872)
2872

>  <Formula> (2,872)
C26H32N4O4S

>  <MolWeight> (2,872)
496.62168

>  <Item Name> (2,872)
Selexipag

>  <Catalog Number> (2,872)
S3726

>  <Synonyms> (2,872)
NS-304, ACT-293987

>  <Target> (2,872)
prostacyclin IP receptor

>  <Form> (2,872)
free base

>  <URL> (2,872)
http://www.selleckchem.com/products/selexipag.html

>  <CAS Number> (2,872)
475086-01-2

>  <ALogP> (2,872)
3.996

>  <HBA_Count> (2,872)
6

>  <HBD_Count> (2,872)
1

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12

$$$$
S3728 Grazoprevir.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,873)
2873

>  <Formula> (2,873)
C38H50N6O9S

>  <MolWeight> (2,873)
766.9034

>  <Item Name> (2,873)
Grazoprevir

>  <Catalog Number> (2,873)
S3728

>  <Synonyms> (2,873)
MK5172

>  <Target> (2,873)
Hepatitis C Virus NS3/4A Protease

>  <Form> (2,873)
free base

>  <URL> (2,873)
http://www.selleckchem.com/products/grazoprevir.html

>  <CAS Number> (2,873)
1350514-68-9

>  <ALogP> (2,873)
3.975

>  <HBA_Count> (2,873)
11

>  <HBD_Count> (2,873)
3

>  <Num_RotatableBonds> (2,873)
8

$$$$
S3725 ELR-510444.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,874)
2874

>  <Formula> (2,874)
C19H16N2O2S2

>  <MolWeight> (2,874)
368.47254

>  <Item Name> (2,874)
ELR-510444

>  <Catalog Number> (2,874)
S3725

>  <Synonyms> (2,874)
N/A

>  <Target> (2,874)
microtubule

>  <Form> (2,874)
free base

>  <URL> (2,874)
http://www.selleckchem.com/products/elr-510444.html

>  <CAS Number> (2,874)
1233948-35-0

>  <ALogP> (2,874)
4.932

>  <HBA_Count> (2,874)
2

>  <HBD_Count> (2,874)
1

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4

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,875)
2875

>  <Formula> (2,875)
C9H12Cl2N4O2

>  <MolWeight> (2,875)
279.12318

>  <Item Name> (2,875)
Tipiracil hydrochloride

>  <Catalog Number> (2,875)
S3731

>  <Synonyms> (2,875)
MA-1 hydrochloride

>  <Target> (2,875)
thymidine phosphorylase

>  <Form> (2,875)
hydrochloride

>  <URL> (2,875)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

>  <CAS Number> (2,875)
183204-72-0

>  <ALogP> (2,875)
-0.388

>  <HBA_Count> (2,875)
2

>  <HBD_Count> (2,875)
2

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2

$$$$
S3635 Medroxyprogesterone.cdx
csChFnd80/05111810222D

 28 31  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,876)
2876

>  <Formula> (2,876)
C22H32O3

>  <MolWeight> (2,876)
344.48768

>  <Item Name> (2,876)
Medroxyprogesterone

>  <Catalog Number> (2,876)
S3635

>  <Synonyms> (2,876)
MP

>  <Target> (2,876)
progesterone receptor

>  <Form> (2,876)
free base

>  <URL> (2,876)
http://www.selleckchem.com/products/medroxyprogesterone.html

>  <CAS Number> (2,876)
520-85-4

>  <ALogP> (2,876)
3.376

>  <HBA_Count> (2,876)
2

>  <HBD_Count> (2,876)
0

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1

$$$$
S3636 Cefadroxil (hydrate).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,877)
2877

>  <Formula> (2,877)
C16H19N3O6S

>  <MolWeight> (2,877)
381.40356

>  <Item Name> (2,877)
Cefadroxil hydrate

>  <Catalog Number> (2,877)
S3636

>  <Synonyms> (2,877)
N/A

>  <Target> (2,877)
Antifection

>  <Form> (2,877)
hydrate

>  <URL> (2,877)
http://www.selleckchem.com/products/cefadroxil-hydrate.html

>  <CAS Number> (2,877)
66592-87-8

>  <ALogP> (2,877)
-2.704

>  <HBA_Count> (2,877)
3

>  <HBD_Count> (2,877)
3

>  <Num_RotatableBonds> (2,877)
4

$$$$
S3637 Cefpirome (sulfate).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,878)
2878

>  <Formula> (2,878)
C22H24N6O9S3

>  <MolWeight> (2,878)
612.65576

>  <Item Name> (2,878)
Cefpirome sulfate

>  <Catalog Number> (2,878)
S3637

>  <Synonyms> (2,878)
N/A

>  <Target> (2,878)
Antifection

>  <Form> (2,878)
sulfate

>  <URL> (2,878)
http://www.selleckchem.com/products/cefpirome-sulfate.html

>  <CAS Number> (2,878)
98753-19-6

>  <ALogP> (2,878)
-0.65

>  <HBA_Count> (2,878)
5

>  <HBD_Count> (2,878)
2

>  <Num_RotatableBonds> (2,878)
7

$$$$
S3638 Cefamandole (nafate).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,879)
2879

>  <Formula> (2,879)
C19H17N6NaO6S2

>  <MolWeight> (2,879)
512.49465

>  <Catalog Number> (2,879)
S3638

>  <Synonyms> (2,879)
N/A

>  <Target> (2,879)
penicillin-binding proteins

>  <Form> (2,879)
sodium salt

>  <URL> (2,879)
http://www.selleckchem.com/products/cefamandole-nafate.html

>  <CAS Number> (2,879)
42540-40-9

>  <ALogP> (2,879)
-1.169

>  <HBA_Count> (2,879)
6

>  <HBD_Count> (2,879)
1

>  <Num_RotatableBonds> (2,879)
9

$$$$
S3640 Methoxyphenamine (Hydrochloride).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,880)
2880

>  <Formula> (2,880)
C11H18ClNO

>  <MolWeight> (2,880)
215.71972

>  <Item Name> (2,880)
Methoxyphenamine Hydrochloride

>  <Catalog Number> (2,880)
S3640

>  <Synonyms> (2,880)
2-methoxy-N-methylamphetamine Hydrochloride, OMMA Hydrochloride

>  <Target> (2,880)
¦Â-adrenergic receptor

>  <Form> (2,880)
hydrochloride

>  <URL> (2,880)
http://www.selleckchem.com/products/methoxyphenamine-hydrochloride.html

>  <CAS Number> (2,880)
5588-10-3

>  <ALogP> (2,880)
2.431

>  <HBA_Count> (2,880)
1

>  <HBD_Count> (2,880)
1

>  <Num_RotatableBonds> (2,880)
4

$$$$
S3641 Osalmid.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,881)
2881

>  <Formula> (2,881)
C13H11NO3

>  <MolWeight> (2,881)
229.23134

>  <Item Name> (2,881)
Osalmid

>  <Catalog Number> (2,881)
S3641

>  <Synonyms> (2,881)
N/A

>  <Target> (2,881)
ribonucleotide reductase

>  <Form> (2,881)
free base

>  <URL> (2,881)
http://www.selleckchem.com/products/osalmid.html

>  <CAS Number> (2,881)
526-18-1

>  <ALogP> (2,881)
2.13

>  <HBA_Count> (2,881)
1

>  <HBD_Count> (2,881)
3

>  <Num_RotatableBonds> (2,881)
2

$$$$
S3644 Sulfamonomethoxine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,882)
2882

>  <Formula> (2,882)
C11H12N4O3S

>  <MolWeight> (2,882)
280.30298

>  <Item Name> (2,882)
Sulfamonomethoxine

>  <Catalog Number> (2,882)
S3644

>  <Synonyms> (2,882)
N/A

>  <Target> (2,882)
Antifection

>  <Form> (2,882)
free base

>  <URL> (2,882)
http://www.selleckchem.com/products/sulfamonomethoxine.html

>  <CAS Number> (2,882)
1220-83-3

>  <ALogP> (2,882)
0.854

>  <HBA_Count> (2,882)
5

>  <HBD_Count> (2,882)
2

>  <Num_RotatableBonds> (2,882)
4

$$$$
S3648 Amlexanox.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,883)
2883

>  <Formula> (2,883)
C16H14N2O4

>  <MolWeight> (2,883)
298.29336

>  <Item Name> (2,883)
Amlexanox

>  <Catalog Number> (2,883)
S3648

>  <Synonyms> (2,883)
AA-673, CHX-3673

>  <Target> (2,883)
TBK1,IKK-¦Å

>  <Form> (2,883)
free base

>  <URL> (2,883)
http://www.selleckchem.com/products/amlexanox.html

>  <CAS Number> (2,883)
68302-57-8

>  <ALogP> (2,883)
2.969

>  <HBA_Count> (2,883)
4

>  <HBD_Count> (2,883)
1

>  <Num_RotatableBonds> (2,883)
2

$$$$
S3649 Ceftazidime.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,884)
2884

>  <Formula> (2,884)
C22H22N6O7S2

>  <MolWeight> (2,884)
546.57608

>  <Item Name> (2,884)
Ceftazidime

>  <Catalog Number> (2,884)
S3649

>  <Synonyms> (2,884)
N/A

>  <Target> (2,884)
Antifection

>  <Form> (2,884)
inner salt

>  <URL> (2,884)
http://www.selleckchem.com/products/ceftazidime.html

>  <CAS Number> (2,884)
72558-82-8

>  <ALogP> (2,884)
-0.693

>  <HBA_Count> (2,884)
6

>  <HBD_Count> (2,884)
2

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9

$$$$
S3651 4-Amino-5-imidazolecarboxamide.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,885)
2885

>  <Formula> (2,885)
C4H6N4O

>  <MolWeight> (2,885)
126.11664

>  <Item Name> (2,885)
4-Amino-5-imidazolecarboxamide

>  <Catalog Number> (2,885)
S3651

>  <Synonyms> (2,885)
N/A

>  <Target> (2,885)
Others

>  <Form> (2,885)
free base

>  <URL> (2,885)
http://www.selleckchem.com/products/4-amino-5-imidazolecarboxamide.html

>  <CAS Number> (2,885)
360-97-4

>  <ALogP> (2,885)
-1.475

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2

>  <HBD_Count> (2,885)
3

>  <Num_RotatableBonds> (2,885)
1

$$$$
S3727 Vilanterol Trifenate.cdx
csChFnd80/05111810222D

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   19.3990    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7627    7.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4627    8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7627    9.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    9.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8578    8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2578    8.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578    6.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702   10.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702   11.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578   12.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   11.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454   10.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454    6.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454    4.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578    4.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9554    7.1723    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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 36 37  1  0  0  0  0
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 40 53  2  0  0  0  0
 40 54  1  0  0  0  0
M  END
>  <Mol_ID> (2,886)
2886

>  <Formula> (2,886)
C44H49Cl2NO7

>  <MolWeight> (2,886)
774.76836

>  <Item Name> (2,886)
Vilanterol Trifenate

>  <Catalog Number> (2,886)
S3727

>  <Synonyms> (2,886)
GW642444M Trifenate

>  <Target> (2,886)
¦Â2-adrenoceptor

>  <Form> (2,886)
trifenatate

>  <URL> (2,886)
http://www.selleckchem.com/products/vilanterol-trifenate.html

>  <CAS Number> (2,886)
503070-58-4

>  <ALogP> (2,886)
5.949

>  <HBA_Count> (2,886)
3

>  <HBD_Count> (2,886)
4

>  <Num_RotatableBonds> (2,886)
20

$$$$
S3655 Cefepime (Dihydrochloride Monohydrate).cdx
csChFnd80/05111810222D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.3107    2.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3107    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5236    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    2.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9062    4.1953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5241    4.8937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7408    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9162    1.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7413    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9533    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,887)
2887

>  <Formula> (2,887)
C19H28Cl2N6O6S2

>  <MolWeight> (2,887)
571.49822

>  <Item Name> (2,887)
Cefepime Dihydrochloride Monohydrate

>  <Catalog Number> (2,887)
S3655

>  <Synonyms> (2,887)
N/A

>  <Target> (2,887)
Antifection

>  <Form> (2,887)
dihydrochloride hydrate

>  <URL> (2,887)
http://www.selleckchem.com/products/cefepime-dihydrochloride-monohydrate.html

>  <CAS Number> (2,887)
123171-59-5

>  <ALogP> (2,887)
-2.421

>  <HBA_Count> (2,887)
5

>  <HBD_Count> (2,887)
2

>  <Num_RotatableBonds> (2,887)
7

$$$$
S3656 Piribedil.cdx
csChFnd80/05111810222D

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   10.9049    4.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6954    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2369    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2351    2.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0596    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741    4.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    2.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,888)
2888

>  <Formula> (2,888)
C16H18N4O2

>  <MolWeight> (2,888)
298.33972

>  <Item Name> (2,888)
Piribedil

>  <Catalog Number> (2,888)
S3656

>  <Synonyms> (2,888)
Trivastal, Trivastan

>  <Target> (2,888)
D3 receptor,adrenoceptor ¦Á2,D2 receptor

>  <Form> (2,888)
free base

>  <URL> (2,888)
http://www.selleckchem.com/products/piribedil.html

>  <CAS Number> (2,888)
3605-01-4

>  <ALogP> (2,888)
2.043

>  <HBA_Count> (2,888)
4

>  <HBD_Count> (2,888)
0

>  <Num_RotatableBonds> (2,888)
3

$$$$
S3657 Promestriene.cdx
csChFnd80/05111810222D

 27 30  0  0  0  0  0  0  0  0999 V2000
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   10.9023    2.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2479    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9023    4.1778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1 25  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
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M  END
>  <Mol_ID> (2,889)
2889

>  <Formula> (2,889)
C22H32O2

>  <MolWeight> (2,889)
328.48828

>  <Item Name> (2,889)
Promestriene

>  <Catalog Number> (2,889)
S3657

>  <Synonyms> (2,889)
3-propyl ethyl, 17B-methyl estradiol

>  <Target> (2,889)
Estrogen Receptor

>  <Form> (2,889)
free base

>  <URL> (2,889)
http://www.selleckchem.com/products/promestriene.html

>  <CAS Number> (2,889)
39219-28-8

>  <ALogP> (2,889)
5.344

>  <HBA_Count> (2,889)
2

>  <HBD_Count> (2,889)
0

>  <Num_RotatableBonds> (2,889)
4

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/05111810222D

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    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,890)
2890

>  <Formula> (2,890)
C12H11N5O

>  <MolWeight> (2,890)
241.24864

>  <Item Name> (2,890)
O6-Benzylguanine

>  <Catalog Number> (2,890)
S3658

>  <Synonyms> (2,890)
O6-BG

>  <Target> (2,890)
O6-alkylguanine DNA alkyltransferase

>  <Form> (2,890)
free base

>  <URL> (2,890)
http://www.selleckchem.com/products/o6-benzylguanine.html

>  <CAS Number> (2,890)
19916-73-5

>  <ALogP> (2,890)
1.646

>  <HBA_Count> (2,890)
4

>  <HBD_Count> (2,890)
2

>  <Num_RotatableBonds> (2,890)
3

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/05111810222D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  6  0  0  0
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 10 13  1  0  0  0  0
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M  END
>  <Mol_ID> (2,891)
2891

>  <Formula> (2,891)
C23H31FO6

>  <MolWeight> (2,891)
422.4870432

>  <Item Name> (2,891)
Fludrocortisone acetate

>  <Catalog Number> (2,891)
S3659

>  <Synonyms> (2,891)
9¦Á-fluorocortisol acetate

>  <Target> (2,891)
others

>  <Form> (2,891)
free base

>  <URL> (2,891)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

>  <CAS Number> (2,891)
514-36-3

>  <ALogP> (2,891)
1.791

>  <HBA_Count> (2,891)
4

>  <HBD_Count> (2,891)
1

>  <Num_RotatableBonds> (2,891)
4

$$$$
S3662 Pirenzepine (dihydrochloride).cdx
csChFnd80/05111810222D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.3495    7.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,892)
2892

>  <Formula> (2,892)
C19H23Cl2N5O2

>  <MolWeight> (2,892)
424.32422

>  <Item Name> (2,892)
Pirenzepine dihydrochloride

>  <Catalog Number> (2,892)
S3662

>  <Synonyms> (2,892)
N/A

>  <Target> (2,892)
AChR

>  <Form> (2,892)
dihydrochloride

>  <URL> (2,892)
http://www.selleckchem.com/products/pirenzepine-dihydrochlori

>  <CAS Number> (2,892)
29868-97-1

>  <ALogP> (2,892)
1.803

>  <HBA_Count> (2,892)
3

>  <HBD_Count> (2,892)
1

>  <Num_RotatableBonds> (2,892)
2

$$$$
S3663 Afloqualone.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,893)
2893

>  <Formula> (2,893)
C16H14FN3O

>  <MolWeight> (2,893)
283.3002632

>  <Item Name> (2,893)
Afloqualone

>  <Catalog Number> (2,893)
S3663

>  <Synonyms> (2,893)
HQ-495

>  <Target> (2,893)
GABAA ¦Â receptor

>  <Form> (2,893)
free base

>  <URL> (2,893)
http://www.selleckchem.com/products/afloqualone.html

>  <CAS Number> (2,893)
56287-74-2

>  <ALogP> (2,893)
2.619

>  <HBA_Count> (2,893)
2

>  <HBD_Count> (2,893)
1

>  <Num_RotatableBonds> (2,893)
2

$$$$
S3673 Sulfaphenazole.cdx
csChFnd80/05111810222D

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    1.6401    6.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    7.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872    8.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,894)
2894

>  <Formula> (2,894)
C15H14N4O2S

>  <MolWeight> (2,894)
314.36226

>  <Item Name> (2,894)
Sulfaphenazole

>  <Catalog Number> (2,894)
S3673

>  <Synonyms> (2,894)
Depocid, Depotsulfonamide, Plisulfan, Raziosulfa

>  <Target> (2,894)
CYP2C9

>  <Form> (2,894)
free base

>  <URL> (2,894)
http://www.selleckchem.com/products/sulfaphenazole.html

>  <CAS Number> (2,894)
526-08-9

>  <ALogP> (2,894)
1.922

>  <HBA_Count> (2,894)
3

>  <HBD_Count> (2,894)
2

>  <Num_RotatableBonds> (2,894)
4

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/05111810222D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,895)
2895

>  <Formula> (2,895)
C4H14Cl2N2S2

>  <MolWeight> (2,895)
225.20336

>  <Item Name> (2,895)
Cystamine dihydrochloride

>  <Catalog Number> (2,895)
S3695

>  <Synonyms> (2,895)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (2,895)
Antifection

>  <Form> (2,895)
dihydrochloride

>  <URL> (2,895)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

>  <CAS Number> (2,895)
56-17-7

>  <ALogP> (2,895)
0.491

>  <HBA_Count> (2,895)
0

>  <HBD_Count> (2,895)
2

>  <Num_RotatableBonds> (2,895)
5

$$$$
S3742 Cholic acid.cdx
csChFnd80/05111810222D

 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
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  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
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 15 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
  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> (2,896)
2896

>  <Formula> (2,896)
C24H40O5

>  <MolWeight> (2,896)
408.5714

>  <Item Name> (2,896)
Cholic acid

>  <Catalog Number> (2,896)
S3742

>  <Synonyms> (2,896)
N/A

>  <Target> (2,896)
Others

>  <Form> (2,896)
free base

>  <URL> (2,896)
http://www.selleckchem.com/products/cholic-acid.html

>  <CAS Number> (2,896)
81-25-4

>  <ALogP> (2,896)
2.912

>  <HBA_Count> (2,896)
1

>  <HBD_Count> (2,896)
3

>  <Num_RotatableBonds> (2,896)
4

$$$$
S3683 Methylmalonate.cdx
csChFnd80/05111810222D

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  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
M  END
>  <Mol_ID> (2,897)
2897

>  <Formula> (2,897)
C4H6O4

>  <MolWeight> (2,897)
118.08804

>  <Item Name> (2,897)
Methylmalonate

>  <Catalog Number> (2,897)
S3683

>  <Synonyms> (2,897)
Isosuccinic Acid, NSC 25201, MMA

>  <Target> (2,897)
Others

>  <Form> (2,897)
free base

>  <URL> (2,897)
http://www.selleckchem.com/products/methylmalonate.html

>  <CAS Number> (2,897)
516-05-2

>  <ALogP> (2,897)
0.068

>  <HBA_Count> (2,897)
2

>  <HBD_Count> (2,897)
0

>  <Num_RotatableBonds> (2,897)
2

$$$$
S3710 Fosfomycin calcium.cdx
csChFnd80/05111810222D

  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
  6  7  2  0  0  0  0
  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> (2,898)
2898

>  <Formula> (2,898)
C3H5CaO4P

>  <MolWeight> (2,898)
176.121161

>  <Item Name> (2,898)
Fosfomycin calcium

>  <Catalog Number> (2,898)
S3710

>  <Synonyms> (2,898)
phosphomycin calcium, phosphonomycin calcium|

>  <Target> (2,898)
UDP-N-acetylglucosamine-3-enolpyruvyltransfe

>  <Form> (2,898)
calcium salt

>  <URL> (2,898)
http://www.selleckchem.com/products/fosfomycin-calcium.html

>  <CAS Number> (2,898)
26472-47-9

>  <ALogP> (2,898)
-2.496

>  <HBA_Count> (2,898)
1

>  <HBD_Count> (2,898)
0

>  <Num_RotatableBonds> (2,898)
1

$$$$
S3669 Carmustine.cdx
csChFnd80/05111810222D

 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
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,899)
2899

>  <Formula> (2,899)
C5H9Cl2N3O2

>  <MolWeight> (2,899)
214.04986

>  <Item Name> (2,899)
Carmustine

>  <Catalog Number> (2,899)
S3669

>  <Synonyms> (2,899)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (2,899)
Others

>  <Form> (2,899)
free base

>  <URL> (2,899)
http://www.selleckchem.com/products/carmustine.html

>  <CAS Number> (2,899)
154-93-8

>  <ALogP> (2,899)
1.201

>  <HBA_Count> (2,899)
2

>  <HBD_Count> (2,899)
1

>  <Num_RotatableBonds> (2,899)
5

$$$$
S3711 Carbasalate Calcium.cdx
csChFnd80/05111810222D

 31 31  0  0  0  0  0  0  0  0999 V2000
   10.5758    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    6.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8365    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    3.8336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    6.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    8.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0195    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3255    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    7.0214    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    6.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    6.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    8.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    4.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8151    1.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    0.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7962    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975    2.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
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  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,900)
2900

>  <Formula> (2,900)
C19H18CaN2O9

>  <MolWeight> (2,900)
458.43222

>  <Item Name> (2,900)
Carbasalate Calcium

>  <Catalog Number> (2,900)
S3711

>  <Synonyms> (2,900)
Iromin, Alcacyl, Omegin, Rheomin, Solupsan

>  <Target> (2,900)
platelet aggregation

>  <Form> (2,900)
calcium salt

>  <URL> (2,900)
http://www.selleckchem.com/products/carbasalate-calcium.html

>  <CAS Number> (2,900)
5749-67-7

>  <ALogP> (2,900)
1.594

>  <HBA_Count> (2,900)
9

>  <HBD_Count> (2,900)
2

>  <Num_RotatableBonds> (2,900)
10

$$$$
S3737 Cangrelor Tetrasodium.cdx
csChFnd80/05111810222D

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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 34 35  1  0  0  0  0
 39 40  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,901)
2901

>  <Formula> (2,901)
C17H21Cl2F3N5Na4O12P3S2

>  <MolWeight> (2,901)
864.2865126

>  <Item Name> (2,901)
Cangrelor Tetrasodium

>  <Catalog Number> (2,901)
S3737

>  <Synonyms> (2,901)
AR-C69931MX

>  <Target> (2,901)
P2Y12 receptor

>  <Form> (2,901)
tetrasodium salt

>  <URL> (2,901)
http://www.selleckchem.com/products/cangrelor-tetrasodium.html

>  <CAS Number> (2,901)
163706-36-3

>  <ALogP> (2,901)
2.787

>  <HBA_Count> (2,901)
10

>  <HBD_Count> (2,901)
3

>  <Num_RotatableBonds> (2,901)
20

$$$$
S3743 Oxiglutatione.cdx
csChFnd80/05111810222D

 40 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
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 37 39  2  0  0  0  0
 32 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,902)
2902

>  <Formula> (2,902)
C20H32N6O12S2

>  <MolWeight> (2,902)
612.63108

>  <Item Name> (2,902)
Oxiglutatione

>  <Catalog Number> (2,902)
S3743

>  <Synonyms> (2,902)
Oxidized glutathione, Glutathione disulfide, GSSG, Bi(glutathion-S-yl)

>  <Target> (2,902)
Others

>  <Form> (2,902)
free base

>  <URL> (2,902)
http://www.selleckchem.com/products/oxiglutatione.html

>  <CAS Number> (2,902)
27025-41-8

>  <ALogP> (2,902)
-9.385

>  <HBA_Count> (2,902)
8

>  <HBD_Count> (2,902)
6

>  <Num_RotatableBonds> (2,902)
21

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/05111810222D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,903)
2903

>  <Formula> (2,903)
C7H22Cl3N3

>  <MolWeight> (2,903)
254.62868

>  <Item Name> (2,903)
Spermidine trihydrochloride

>  <Catalog Number> (2,903)
S3653

>  <Synonyms> (2,903)
4-Azaoctamethylenediamine trihydrochloride

>  <Target> (2,903)
NMDAR,Autophagy

>  <Form> (2,903)
trihydrochloride

>  <URL> (2,903)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

>  <CAS Number> (2,903)
334-50-9

>  <ALogP> (2,903)
-0.024

>  <HBA_Count> (2,903)
0

>  <HBD_Count> (2,903)
3

>  <Num_RotatableBonds> (2,903)
7

$$$$
S3705 Chlorobutanol.cdx
csChFnd80/05111810222D

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    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,904)
2904

>  <Formula> (2,904)
C4H7Cl3O

>  <MolWeight> (2,904)
177.45678

>  <Item Name> (2,904)
Chlorobutanol

>  <Catalog Number> (2,904)
S3705

>  <Synonyms> (2,904)
Chlorbutol, Chloreton, Chloretone, Chlortran|

>  <Target> (2,904)
Antifection

>  <Form> (2,904)
free base

>  <URL> (2,904)
http://www.selleckchem.com/products/chlorobutanol.html

>  <CAS Number> (2,904)
57-15-8

>  <ALogP> (2,904)
1.822

>  <HBA_Count> (2,904)
0

>  <HBD_Count> (2,904)
0

>  <Num_RotatableBonds> (2,904)
1

$$$$
S3717 Testosterone Enanthate.cdx
csChFnd80/05111810222D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0530    2.1338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,905)
2905

>  <Formula> (2,905)
C26H40O3

>  <MolWeight> (2,905)
400.594

>  <Item Name> (2,905)
Testosterone Enanthate

>  <Catalog Number> (2,905)
S3717

>  <Synonyms> (2,905)
Testosterone heptanoate, NSC-17591

>  <Target> (2,905)
androgen receptor

>  <Form> (2,905)
free base

>  <URL> (2,905)
http://www.selleckchem.com/products/testosterone-enanthate.html

>  <CAS Number> (2,905)
315-37-7

>  <ALogP> (2,905)
6.344

>  <HBA_Count> (2,905)
3

>  <HBD_Count> (2,905)
0

>  <Num_RotatableBonds> (2,905)
7

$$$$
S3714 Lifitegrast.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,906)
2906

>  <Formula> (2,906)
C29H24Cl2N2O7S

>  <MolWeight> (2,906)
615.48106

>  <Item Name> (2,906)
Lifitegrast

>  <Catalog Number> (2,906)
S3714

>  <Synonyms> (2,906)
SAR1118

>  <Target> (2,906)
Integrin

>  <Form> (2,906)
free base

>  <URL> (2,906)
http://www.selleckchem.com/products/lifitegrast.html

>  <CAS Number> (2,906)
1025967-78-5

>  <ALogP> (2,906)
4.79

>  <HBA_Count> (2,906)
6

>  <HBD_Count> (2,906)
1

>  <Num_RotatableBonds> (2,906)
7

$$$$
S3718 Leuprolide Acetate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,907)
2907

>  <Formula> (2,907)
C61H88N16O14

>  <MolWeight> (2,907)
1269.45022

>  <Catalog Number> (2,907)
S3718

>  <Synonyms> (2,907)
Leuprorelin Acetate

>  <Target> (2,907)
GnRHR

>  <Form> (2,907)
acetate

>  <URL> (2,907)
http://www.selleckchem.com/products/leuprolide-acetate.html

>  <CAS Number> (2,907)
74381-53-6

>  <ALogP> (2,907)
-0.707

>  <HBA_Count> (2,907)
12

>  <HBD_Count> (2,907)
15

>  <Num_RotatableBonds> (2,907)
33

$$$$
S3719 Topiroxostat.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,908)
2908

>  <Formula> (2,908)
C13H8N6

>  <MolWeight> (2,908)
248.24282

>  <Item Name> (2,908)
Topiroxostat

>  <Catalog Number> (2,908)
S3719

>  <Synonyms> (2,908)
N/A

>  <Target> (2,908)
XOR

>  <Form> (2,908)
free base

>  <URL> (2,908)
http://www.selleckchem.com/products/topiroxostat.html

>  <CAS Number> (2,908)
577778-58-6

>  <ALogP> (2,908)
1.141

>  <HBA_Count> (2,908)
4

>  <HBD_Count> (2,908)
1

>  <Num_RotatableBonds> (2,908)
2

$$$$
S3720 Elafibranor.cdx
csChFnd80/05111810222D

 27 28  0  0  0  0  0  0  0  0999 V2000
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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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   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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  6  1  1  0  0  0  0
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M  END
>  <Mol_ID> (2,909)
2909

>  <Formula> (2,909)
C22H24O4S

>  <MolWeight> (2,909)
384.48856

>  <Item Name> (2,909)
Elafibranor

>  <Catalog Number> (2,909)
S3720

>  <Synonyms> (2,909)
GFT505

>  <Target> (2,909)
PPAR¦Á,PPAR¦Ä

>  <Form> (2,909)
free base

>  <URL> (2,909)
http://www.selleckchem.com/products/elafibranor.html

>  <CAS Number> (2,909)
923978-27-2

>  <ALogP> (2,909)
5.477

>  <HBA_Count> (2,909)
3

>  <HBD_Count> (2,909)
0

>  <Num_RotatableBonds> (2,909)
7

$$$$
S3722 Isavuconazole.cdx
csChFnd80/05111810222D

 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
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    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
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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
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 23 18  2  0  0  0  0
 22 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 30  1  0  0  0  0
  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> (2,910)
2910

>  <Formula> (2,910)
C22H17F2N5OS

>  <MolWeight> (2,910)
437.4650864

>  <Item Name> (2,910)
Isavuconazole

>  <Catalog Number> (2,910)
S3722

>  <Synonyms> (2,910)
BAL-4815, RO-0094815

>  <Target> (2,910)
Antifection

>  <Form> (2,910)
free base

>  <URL> (2,910)
http://www.selleckchem.com/products/isavuconazole.html

>  <CAS Number> (2,910)
241479-67-4

>  <ALogP> (2,910)
3.904

>  <HBA_Count> (2,910)
3

>  <HBD_Count> (2,910)
0

>  <Num_RotatableBonds> (2,910)
6

$$$$
S3723 Ramosetron  Hydrochloride.cdx
csChFnd80/05111810222D

 22 24  0  0  0  0  0  0  0  0999 V2000
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    2.3024    1.1302    0.0000 C   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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M  END
>  <Mol_ID> (2,911)
2911

>  <Formula> (2,911)
C17H18ClN3O

>  <MolWeight> (2,911)
315.79732

>  <Item Name> (2,911)
Ramosetron Hydrochloride

>  <Catalog Number> (2,911)
S3723

>  <Synonyms> (2,911)
YM-060

>  <Target> (2,911)
5-HT3 receptor

>  <Form> (2,911)
hydrochloride

>  <URL> (2,911)
http://www.selleckchem.com/products/ramosetron-hydrochloride.html

>  <CAS Number> (2,911)
132907-72-3

>  <ALogP> (2,911)
2.948

>  <HBA_Count> (2,911)
2

>  <HBD_Count> (2,911)
1

>  <Num_RotatableBonds> (2,911)
2

$$$$
S3724 Velpatasvir.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,912)
2912

>  <Formula> (2,912)
C49H54N8O8

>  <MolWeight> (2,912)
883.00186

>  <Item Name> (2,912)
Velpatasvir

>  <Catalog Number> (2,912)
S3724

>  <Synonyms> (2,912)
GS-5816

>  <Target> (2,912)
NS5A

>  <Form> (2,912)
free base

>  <URL> (2,912)
http://www.selleckchem.com/products/velpatasvir.html

>  <CAS Number> (2,912)
1377049-84-7

>  <ALogP> (2,912)
5.789

>  <HBA_Count> (2,912)
10

>  <HBD_Count> (2,912)
4

>  <Num_RotatableBonds> (2,912)
13

$$$$
S3735 Umeclidinium bromide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,913)
2913

>  <Formula> (2,913)
C29H34BrNO2

>  <MolWeight> (2,913)
508.48976

>  <Item Name> (2,913)
Umeclidinium bromide

>  <Catalog Number> (2,913)
S3735

>  <Synonyms> (2,913)
N/A

>  <Target> (2,913)
mAChR

>  <Form> (2,913)
bromide

>  <URL> (2,913)
http://www.selleckchem.com/products/umeclidinium-bromide.html

>  <CAS Number> (2,913)
869113-09-7

>  <ALogP> (2,913)
0.924

>  <HBA_Count> (2,913)
1

>  <HBD_Count> (2,913)
0

>  <Num_RotatableBonds> (2,913)
8

$$$$
S3740 Selegiline HCl.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,914)
2914

>  <Formula> (2,914)
C13H18ClN

>  <MolWeight> (2,914)
223.74172

>  <Item Name> (2,914)
Selegiline HCl

>  <Catalog Number> (2,914)
S3740

>  <Synonyms> (2,914)
L-deprenyl HCl, L-Deprenalin HCl, (?)-selegiline HCl

>  <Target> (2,914)
MAO-B

>  <Form> (2,914)
hydrochloride

>  <URL> (2,914)
http://www.selleckchem.com/products/selegiline-hcl.html

>  <CAS Number> (2,914)
14611-52-0

>  <ALogP> (2,914)
4.176

>  <HBA_Count> (2,914)
0

>  <HBD_Count> (2,914)
0

>  <Num_RotatableBonds> (2,914)
4

$$$$
S3744 Eszopiclone.cdx
csChFnd80/05111810222D

 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
    1.2157    3.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    5.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0577    3.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0570    1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.0543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    3.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    7.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    5.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0511    7.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    8.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1455    2.5100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4854    8.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    9.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530    9.9432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   11.2680    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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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
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  3  8  2  0  0  0  0
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  5 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
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 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 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
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,915)
2915

>  <Formula> (2,915)
C17H17ClN6O3

>  <MolWeight> (2,915)
388.80828

>  <Item Name> (2,915)
Eszopiclone

>  <Catalog Number> (2,915)
S3744

>  <Synonyms> (2,915)
(+)-Zopiclone, (S)-Zopiclone, Esopiclone, Estorra

>  <Target> (2,915)
GABA receptor

>  <Form> (2,915)
free base

>  <URL> (2,915)
http://www.selleckchem.com/products/eszopiclone.html

>  <CAS Number> (2,915)
138729-47-2

>  <ALogP> (2,915)
1.386

>  <HBA_Count> (2,915)
6

>  <HBD_Count> (2,915)
0

>  <Num_RotatableBonds> (2,915)
3

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/05111810222D

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    1.2102    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.0749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8548    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    6.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3566    7.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5727    6.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9977    6.3502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.3855    6.3438    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 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  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,916)
2916

>  <Formula> (2,916)
C17H17N3Na2O8

>  <MolWeight> (2,916)
437.31172

>  <Item Name> (2,916)
Balsalazide disodium

>  <Catalog Number> (2,916)
S3745

>  <Synonyms> (2,916)
N/A

>  <Target> (2,916)
Immunology & Inflammation related

>  <Form> (2,916)
disodium salt dihydrate

>  <URL> (2,916)
http://www.selleckchem.com/products/balsalazide-disodium.html

>  <CAS Number> (2,916)
150399-21-6

>  <ALogP> (2,916)
-0.838

>  <HBA_Count> (2,916)
3

>  <HBD_Count> (2,916)
2

>  <Num_RotatableBonds> (2,916)
7

$$$$
S3746 Lumefantrine.cdx
csChFnd80/05111810222D

 35 38  0  0  0  0  0  0  0  0999 V2000
    8.2154    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    6.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874    5.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3525    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9239    6.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5902    7.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    8.7299    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8638    7.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    4.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2201    7.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7211    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835    5.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    9.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0014    2.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    9.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6610    5.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3635    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7883    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7882    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   10.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    8.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    7.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    9.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   10.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   10.6127    0.0000 C   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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 12  4  1  0  0  0  0
  9  5  1  0  0  0  0
  8  6  1  0  0  0  0
  6 11  2  0  0  0  0
 15  7  1  0  0  0  0
 14  8  1  0  0  0  0
 20  8  1  0  0  0  0
 18  9  2  0  0  0  0
 13 10  2  0  0  0  0
 11 13  1  0  0  0  0
 17 12  2  0  0  0  0
 21 13  1  0  0  0  0
 16 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 16  1  0  0  0  0
 22 17  1  0  0  0  0
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 19 27  2  0  0  0  0
 23 19  1  0  0  0  0
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 26 24  2  0  0  0  0
 27 25  1  0  0  0  0
 31 28  1  0  0  0  0
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 33 30  1  0  0  0  0
 32 31  1  0  0  0  0
 35 32  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,917)
2917

>  <Formula> (2,917)
C30H32Cl3NO

>  <MolWeight> (2,917)
528.94018

>  <Item Name> (2,917)
Lumefantrine

>  <Catalog Number> (2,917)
S3746

>  <Synonyms> (2,917)
benflumetol

>  <Target> (2,917)
Antifection

>  <Form> (2,917)
free base

>  <URL> (2,917)
http://www.selleckchem.com/products/lumefantrine.html

>  <CAS Number> (2,917)
82186-77-4

>  <ALogP> (2,917)
9.196

>  <HBA_Count> (2,917)
0

>  <HBD_Count> (2,917)
1

>  <Num_RotatableBonds> (2,917)
10

$$$$
S3682 Ethyl 3-Aminobenzoate methanesulfonate.cdx
csChFnd80/05111810222D

 17 16  0  0  0  0  0  0  0  0999 V2000
    2.4398    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    4.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    4.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8645    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2260    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    3.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3468    1.5003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9468    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468    1.5072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3537    0.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399    2.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,918)
2918

>  <Formula> (2,918)
C10H15NO5S

>  <MolWeight> (2,918)
261.2948

>  <Item Name> (2,918)
Ethyl 3-Aminobenzoate methanesulfonate

>  <Catalog Number> (2,918)
S3682

>  <Synonyms> (2,918)
Ethyl m-Aminobenzoate, NSC 93790, Tricaine methanesulfonate

>  <Target> (2,918)
voltage-dependent Na+-channels

>  <Form> (2,918)
methanesulfonate

>  <URL> (2,918)
http://www.selleckchem.com/products/ethyl-3-aminobenzoate-methanesulfonate.html

>  <CAS Number> (2,918)
886-86-2

>  <ALogP> (2,918)
0.873

>  <HBA_Count> (2,918)
2

>  <HBD_Count> (2,918)
1

>  <Num_RotatableBonds> (2,918)
3

$$$$
S3689 Ethidium bromide.cdx
csChFnd80/05111810222D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
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M  END
>  <Mol_ID> (2,919)
2919

>  <Formula> (2,919)
C21H20BrN3

>  <MolWeight> (2,919)
394.3076

>  <Item Name> (2,919)
Ethidium bromide

>  <Catalog Number> (2,919)
S3689

>  <Synonyms> (2,919)
Homidium bromide, EtBr, EB

>  <Target> (2,919)
Others

>  <Form> (2,919)
bromide

>  <URL> (2,919)
http://www.selleckchem.com/products/ethidium-bromide.html

>  <CAS Number> (2,919)
1239-45-8

>  <ALogP> (2,919)
1.79

>  <HBA_Count> (2,919)
0

>  <HBD_Count> (2,919)
2

>  <Num_RotatableBonds> (2,919)
2

$$$$
S3706 Sarpogrelate hydrochloride.cdx
csChFnd80/05111810222D

 32 32  0  0  0  0  0  0  0  0999 V2000
   10.9123    2.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,920)
2920

>  <Formula> (2,920)
C24H32ClNO6

>  <MolWeight> (2,920)
465.96698

>  <Item Name> (2,920)
Sarpogrelate hydrochloride

>  <Catalog Number> (2,920)
S3706

>  <Synonyms> (2,920)
MCI-9042

>  <Target> (2,920)
5-HT2A, 5-HT2C, 5-HT2B

>  <Form> (2,920)
hydrochloride

>  <URL> (2,920)
http://www.selleckchem.com/products/sarpogrelate-hydrochloride.html

>  <CAS Number> (2,920)
135159-51-2

>  <ALogP> (2,920)
1.427

>  <HBA_Count> (2,920)
5

>  <HBD_Count> (2,920)
0

>  <Num_RotatableBonds> (2,920)
14

$$$$
S3707 Ethopabate.cdx
csChFnd80/05111810222D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,921)
2921

>  <Formula> (2,921)
C12H15NO4

>  <MolWeight> (2,921)
237.2518

>  <Item Name> (2,921)
Ethopabate

>  <Catalog Number> (2,921)
S3707

>  <Synonyms> (2,921)
Ethyl pabate

>  <Target> (2,921)
Antifection

>  <Form> (2,921)
free base

>  <URL> (2,921)
http://www.selleckchem.com/products/ethopabate.html

>  <CAS Number> (2,921)
59-06-3

>  <ALogP> (2,921)
1.138

>  <HBA_Count> (2,921)
4

>  <HBD_Count> (2,921)
1

>  <Num_RotatableBonds> (2,921)
5

$$$$
S3708 Sulfachloropyridazine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,922)
2922

>  <Formula> (2,922)
C10H9ClN4O2S

>  <MolWeight> (2,922)
284.72206

>  <Item Name> (2,922)
Sulfachloropyridazine

>  <Catalog Number> (2,922)
S3708

>  <Synonyms> (2,922)
N/A

>  <Target> (2,922)
Antifection

>  <Form> (2,922)
free base

>  <URL> (2,922)
http://www.selleckchem.com/products/sulfachloropyridazine.html

>  <CAS Number> (2,922)
80-32-0

>  <ALogP> (2,922)
1.365

>  <HBA_Count> (2,922)
4

>  <HBD_Count> (2,922)
2

>  <Num_RotatableBonds> (2,922)
3

$$$$
S3709 Furagin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,923)
2923

>  <Formula> (2,923)
C10H8N4O5

>  <MolWeight> (2,923)
264.19432

>  <Item Name> (2,923)
Furagin

>  <Catalog Number> (2,923)
S3709

>  <Synonyms> (2,923)
NF-416, F-35, Akritoin, Furazidin, Furazidine

>  <Target> (2,923)
Antifection

>  <Form> (2,923)
free base

>  <URL> (2,923)
http://www.selleckchem.com/products/furagin.html

>  <CAS Number> (2,923)
1672-88-4

>  <ALogP> (2,923)
0.465

>  <HBA_Count> (2,923)
4

>  <HBD_Count> (2,923)
1

>  <Num_RotatableBonds> (2,923)
4

$$$$
S3716 Flibanserin.cdx
csChFnd80/05111810222D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    3.6002    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8248    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
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,924)
2924

>  <Formula> (2,924)
C20H21F3N4O

>  <MolWeight> (2,924)
390.4021496

>  <Item Name> (2,924)
Flibanserin

>  <Catalog Number> (2,924)
S3716

>  <Synonyms> (2,924)
BIMT-17, BIMT-17-BS

>  <Target> (2,924)
5-HT1A receptor.D4 receptor,5-HT2A receptor

>  <Form> (2,924)
free base

>  <URL> (2,924)
http://www.selleckchem.com/products/flibanserin.html

>  <CAS Number> (2,924)
167933-07-5

>  <ALogP> (2,924)
3.609

>  <HBA_Count> (2,924)
1

>  <HBD_Count> (2,924)
1

>  <Num_RotatableBonds> (2,924)
5

$$$$
S3739 Calcipotriene.cdx
csChFnd80/05111810222D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4217    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
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 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (2,925)
2925

>  <Formula> (2,925)
C27H40O3

>  <MolWeight> (2,925)
412.6047

>  <Item Name> (2,925)
Calcipotriene

>  <Catalog Number> (2,925)
S3739

>  <Synonyms> (2,925)
Calcipotriol

>  <Target> (2,925)
Others

>  <Form> (2,925)
free base

>  <URL> (2,925)
http://www.selleckchem.com/products/calcipotriene.html

>  <CAS Number> (2,925)
112965-21-6

>  <ALogP> (2,925)
4.679

>  <HBA_Count> (2,925)
0

>  <HBD_Count> (2,925)
3

>  <Num_RotatableBonds> (2,925)
5

$$$$
S3712 Tulathromycin A.cdx
csChFnd80/05111810222D

 58 60  0  0  0  0  0  0  0  0999 V2000
   11.7666    2.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1667    4.9999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7332    8.4499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 34  3  1  0  0  0  0
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 14  8  1  0  0  0  0
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 16 58  1  1  0  0  0
M  END
>  <Mol_ID> (2,926)
2926

>  <Formula> (2,926)
C41H79N3O12

>  <MolWeight> (2,926)
806.07886

>  <Item Name> (2,926)
Tulathromycin A

>  <Catalog Number> (2,926)
S3712

>  <Synonyms> (2,926)
N/A

>  <Target> (2,926)
Antifection

>  <Form> (2,926)
free base

>  <URL> (2,926)
http://www.selleckchem.com/products/tulathromycin-a.html

>  <CAS Number> (2,926)
217500-96-4

>  <ALogP> (2,926)
1.873

>  <HBA_Count> (2,926)
7

>  <HBD_Count> (2,926)
4

>  <Num_RotatableBonds> (2,926)
11

$$$$
S3642 Cesium chloride.cdx
csChFnd80/05111810222D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cs  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
M  END
>  <Mol_ID> (2,927)
2927

>  <Formula> (2,927)
ClCs

>  <MolWeight> (2,927)
168.35845

>  <Item Name> (2,927)
Cesium chloride

>  <Catalog Number> (2,927)
S3642

>  <Synonyms> (2,927)
CsCl

>  <Target> (2,927)
Others

>  <Form> (2,927)
inorganic salt

>  <URL> (2,927)
http://www.selleckchem.com/products/cesium-chloride.html

>  <CAS Number> (2,927)
7647-17-8

>  <ALogP> (2,927)
0.485

>  <HBA_Count> (2,927)
0

>  <HBD_Count> (2,927)
0

>  <Num_RotatableBonds> (2,927)
0

$$$$
S3685 4-Biphenylacetic acid.cdx
csChFnd80/05111810222D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3001    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0003    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (2,928)
2928

>  <Formula> (2,928)
C14H12O2

>  <MolWeight> (2,928)
212.24388

>  <Item Name> (2,928)
4-Biphenylacetic acid

>  <Catalog Number> (2,928)
S3685

>  <Synonyms> (2,928)
BPA

>  <Target> (2,928)
Immunology & Inflammation related

>  <Form> (2,928)
free base

>  <URL> (2,928)
http://www.selleckchem.com/products/4-biphenylacetic-acid.html

>  <CAS Number> (2,928)
5728-52-9

>  <ALogP> (2,928)
3.013

>  <HBA_Count> (2,928)
1

>  <HBD_Count> (2,928)
0

>  <Num_RotatableBonds> (2,928)
3

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,929)
2929

>  <Formula> (2,929)
C6H14ClNO5

>  <MolWeight> (2,929)
215.63206

>  <Item Name> (2,929)
Glucosamine hydrochloride

>  <Catalog Number> (2,929)
S3694

>  <Synonyms> (2,929)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (2,929)
Others

>  <Form> (2,929)
hydrochloride

>  <URL> (2,929)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

>  <CAS Number> (2,929)
66-84-2

>  <ALogP> (2,929)
-2.422

>  <HBA_Count> (2,929)
1

>  <HBD_Count> (2,929)
4

>  <Num_RotatableBonds> (2,929)
1

$$$$
S3738 Travoprost.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,930)
2930

>  <Formula> (2,930)
C26H35F3O6

>  <MolWeight> (2,930)
500.5477096

>  <Item Name> (2,930)
Travoprost

>  <Catalog Number> (2,930)
S3738

>  <Synonyms> (2,930)
Travoprostum

>  <Target> (2,930)
Prostaglandin F receptor

>  <Form> (2,930)
free base

>  <URL> (2,930)
http://www.selleckchem.com/products/travoprost.html

>  <CAS Number> (2,930)
157283-68-6

>  <ALogP> (2,930)
4.269

>  <HBA_Count> (2,930)
3

>  <HBD_Count> (2,930)
3

>  <Num_RotatableBonds> (2,930)
14

$$$$
Boceprevir (SCH 503034).cdx
csChFnd80/05111810222D

 39 41  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (2,931)
2931

>  <Formula> (2,931)
C27H45N5O5

>  <MolWeight> (2,931)
519.6767

>  <Item Name> (2,931)
Boceprevir

>  <Catalog Number> (2,931)
S3733

>  <Synonyms> (2,931)
N/A

>  <Target> (2,931)
hepatitis C virus (HCV) protease

>  <Form> (2,931)
free base

>  <URL> (2,931)
http://www.selleckchem.com/products/boceprevir.html

>  <CAS Number> (2,931)
394730-60-0

>  <ALogP> (2,931)
1.623

>  <HBA_Count> (2,931)
5

>  <HBD_Count> (2,931)
4

>  <Num_RotatableBonds> (2,931)
10

$$$$
S3679 Flavanone.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,932)
2932

>  <Formula> (2,932)
C15H12O2

>  <MolWeight> (2,932)
224.25458

>  <Item Name> (2,932)
Flavanone

>  <Catalog Number> (2,932)
S3679

>  <Synonyms> (2,932)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (2,932)
Others

>  <Form> (2,932)
free base

>  <URL> (2,932)
http://www.selleckchem.com/products/flavanone.html

>  <CAS Number> (2,932)
487-26-3

>  <ALogP> (2,932)
3.099

>  <HBA_Count> (2,932)
2

>  <HBD_Count> (2,932)
0

>  <Num_RotatableBonds> (2,932)
1

$$$$
S3680 NLRP3 Inflammasome Inhibitor I.cdx
csChFnd80/05111810222D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    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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    4.8497    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    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
    7.2746    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5951    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
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 20 21  1  0  0  0  0
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 20 23  2  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,933)
2933

>  <Formula> (2,933)
C16H17ClN2O4S

>  <MolWeight> (2,933)
368.83518

>  <Item Name> (2,933)
NLRP3 Inflammasome Inhibitor I

>  <Catalog Number> (2,933)
S3680

>  <Synonyms> (2,933)
N/A

>  <Target> (2,933)
NLRP3 inflammasome

>  <Form> (2,933)
free base

>  <URL> (2,933)
http://www.selleckchem.com/products/nlrp3-Inflammasome-inhibitor-i.html

>  <CAS Number> (2,933)
16673-34-0

>  <ALogP> (2,933)
2.296

>  <HBA_Count> (2,933)
4

>  <HBD_Count> (2,933)
2

>  <Num_RotatableBonds> (2,933)
6

$$$$
S3750 Sodium benzoate.cdx
csChFnd80/05111810222D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.2300    2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    4.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    4.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    4.8855    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    4.9819    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
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  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,934)
2934

>  <Formula> (2,934)
C7H5NaO2

>  <MolWeight> (2,934)
144.10317

>  <Item Name> (2,934)
Sodium benzoate

>  <Catalog Number> (2,934)
S3750

>  <Synonyms> (2,934)
Benzoic acid sodium salt

>  <Target> (2,934)
Antifection

>  <Form> (2,934)
sodium salt

>  <URL> (2,934)
http://www.selleckchem.com/products/sodium-benzoate.html

>  <CAS Number> (2,934)
532-32-1

>  <ALogP> (2,934)
-0.015

>  <HBA_Count> (2,934)
0

>  <HBD_Count> (2,934)
0

>  <Num_RotatableBonds> (2,934)
1

$$$$
S3628 BHQ.cdx
csChFnd80/05111810222D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    2.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6146    1.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8238    3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    4.1711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0445    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
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M  END
>  <Mol_ID> (2,935)
2935

>  <Formula> (2,935)
C14H22O2

>  <MolWeight> (2,935)
222.32328

>  <Item Name> (2,935)
BHQ

>  <Catalog Number> (2,935)
S3628

>  <Synonyms> (2,935)
2,5-di-t-butyl-1,4-benzohydroquinone

>  <Target> (2,935)
SERCA

>  <Form> (2,935)
free base

>  <URL> (2,935)
http://www.selleckchem.com/products/bhq.html

>  <CAS Number> (2,935)
88-58-4

>  <ALogP> (2,935)
4.146

>  <HBA_Count> (2,935)
0

>  <HBD_Count> (2,935)
2

>  <Num_RotatableBonds> (2,935)
2

$$$$
S3715 Boldenone Undecylenate.cdx
csChFnd80/05111810222D

 36 39  0  0  0  0  0  0  0  0999 V2000
    9.7117    2.1172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4961    2.8161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231    2.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.4959    4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    4.2270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4959    0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0786    2.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0621    3.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 34  1  6  0  0  0
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  7 36  1  1  0  0  0
M  END
>  <Mol_ID> (2,936)
2936

>  <Formula> (2,936)
C30H44O3

>  <MolWeight> (2,936)
452.66856

>  <Item Name> (2,936)
Boldenone Undecylenate

>  <Catalog Number> (2,936)
S3715

>  <Synonyms> (2,936)
N/A

>  <Target> (2,936)
androgen receptor

>  <Form> (2,936)
free base

>  <URL> (2,936)
http://www.selleckchem.com/products/boldenone-undecylenate.html

>  <CAS Number> (2,936)
13103-34-9

>  <ALogP> (2,936)
7.755

>  <HBA_Count> (2,936)
3

>  <HBD_Count> (2,936)
0

>  <Num_RotatableBonds> (2,936)
11

$$$$
S3730 Metaxalone.cdx
csChFnd80/05111810222D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6554    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,937)
2937

>  <Formula> (2,937)
C12H15NO3

>  <MolWeight> (2,937)
221.2524

>  <Item Name> (2,937)
Metaxalone

>  <Catalog Number> (2,937)
S3730

>  <Synonyms> (2,937)
Skelaxin, Methaxalonum, Zorane

>  <Target> (2,937)
Others

>  <Form> (2,937)
free base

>  <URL> (2,937)
http://www.selleckchem.com/products/metaxalone.html

>  <CAS Number> (2,937)
1665-48-1

>  <ALogP> (2,937)
2.468

>  <HBA_Count> (2,937)
3

>  <HBD_Count> (2,937)
1

>  <Num_RotatableBonds> (2,937)
3

$$$$
S3747 Levothyroxine sodium.cdx
csChFnd80/05111810222D

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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  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,938)
2938

>  <Formula> (2,938)
C15H10I4NNaO4

>  <MolWeight> (2,938)
798.85185

>  <Item Name> (2,938)
Levothyroxine sodium

>  <Catalog Number> (2,938)
S3747

>  <Synonyms> (2,938)
L-T4 sodium, L-Thyroxine sodium, LT4 sodium

>  <Target> (2,938)
Thyroid hormone receptor

>  <Form> (2,938)
sodium salt

>  <URL> (2,938)
http://www.selleckchem.com/products/levothyroxine-sodium.html

>  <CAS Number> (2,938)
55-03-8

>  <ALogP> (2,938)
3.031

>  <HBA_Count> (2,938)
1

>  <HBD_Count> (2,938)
2

>  <Num_RotatableBonds> (2,938)
5

$$$$
S3734 Albiglutide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,939)
2939

>  <Formula> (2,939)
C148H224N40O45

>  <MolWeight> (2,939)
3283.60316

>  <Item Name> (2,939)
Albiglutide

>  <Catalog Number> (2,939)
S3734

>  <Synonyms> (2,939)
N/A

>  <Target> (2,939)
GLP-1R

>  <Form> (2,939)
free base

>  <URL> (2,939)
http://www.selleckchem.com/products/albiglutide.html

>  <CAS Number> (2,939)
782500-75-8

>  <ALogP> (2,939)
-19.687

>  <HBA_Count> (2,939)
36

>  <HBD_Count> (2,939)
44

>  <Num_RotatableBonds> (2,939)
109

$$$$
S3729 Iron sucrose.cdx
csChFnd80/05111810222D

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   14.5097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9345    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7221    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1470    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9345    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.7298    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0000   28.7298    0.0000 Fe  0  1  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  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  7  9  1  1  0  0  0
  7 10  1  0  0  0  0
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 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  1  0  0  0  0
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 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  6  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 39 41  1  0  0  0  0
 39 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,940)
2940

>  <Formula> (2,940)
C18H24Fe2O24

>  <MolWeight> (2,940)
736.05876

>  <Item Name> (2,940)
Iron sucrose

>  <Catalog Number> (2,940)
S3729

>  <Synonyms> (2,940)
Iron saccharate, Sucroferric oxyhydroxide

>  <Target> (2,940)
Others

>  <Form> (2,940)
Iron saccharate

>  <URL> (2,940)
http://www.selleckchem.com/products/iron-sucrose.html

>  <CAS Number> (2,940)
8047-67-4

>  <ALogP> (2,940)
-16.899

>  <HBA_Count> (2,940)
0

>  <HBD_Count> (2,940)
12

>  <Num_RotatableBonds> (2,940)
15

$$$$
S3736 Fondaparinux Sodium.cdx
csChFnd80/05111810222D

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   13.4021    7.0383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6403    7.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2207    7.1728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5834    7.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8486    7.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4859    7.8997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9493    7.6574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4859    5.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7511    5.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.7851    5.9345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0600    5.6921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7978    9.8109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    9.7302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.0772    3.8079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2476    5.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8486    4.9655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5834    5.6921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5199    5.1538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.9223    9.0303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0772    9.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4896   11.2292    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,941)
2941

>  <Formula> (2,941)
C31H43N3Na10O49S8

>  <MolWeight> (2,941)
1728.08152

>  <Item Name> (2,941)
Fondaparinux Sodium

>  <Catalog Number> (2,941)
S3736

>  <Synonyms> (2,941)
Natural heparin pentasaccharide Sodium

>  <Target> (2,941)
Factor Xa

>  <Form> (2,941)
decasodium salt

>  <URL> (2,941)
http://www.selleckchem.com/products/fondaparinux-sodium.html

>  <CAS Number> (2,941)
114870-03-0

>  <ALogP> (2,941)
-32.806

>  <HBA_Count> (2,941)
15

>  <HBD_Count> (2,941)
9

>  <Num_RotatableBonds> (2,941)
30

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,942)
2942

>  <Formula> (2,942)
C40H54N4O10S

>  <MolWeight> (2,942)
782.94256

>  <Item Name> (2,942)
Quinidine sulfate

>  <Catalog Number> (2,942)
S3751

>  <Synonyms> (2,942)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (2,942)
sodium channels

>  <Form> (2,942)
sulfate dihydrate

>  <URL> (2,942)
http://www.selleckchem.com/products/quinidine-sulfate.html

>  <CAS Number> (2,942)
6591-63-5

>  <ALogP> (2,942)
4.446

>  <HBA_Count> (2,942)
4

>  <HBD_Count> (2,942)
2

>  <Num_RotatableBonds> (2,942)
8

$$$$
S3664 Flupenthixol dihydrochloride.cdx
csChFnd80/05111810222D

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    7.6533    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8658    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> (2,943)
2943

>  <Formula> (2,943)
C23H27Cl2F3N2OS

>  <MolWeight> (2,943)
507.4394896

>  <Item Name> (2,943)
Flupenthixol dihydrochloride

>  <Catalog Number> (2,943)
S3664

>  <Synonyms> (2,943)
N/A

>  <Target> (2,943)
dopamine receptors

>  <Form> (2,943)
dihydrochloride

>  <URL> (2,943)
http://www.selleckchem.com/products/flupenthixol-dihydrochloride.html

>  <CAS Number> (2,943)
51529-01-2

>  <ALogP> (2,943)
5.583

>  <HBA_Count> (2,943)
0

>  <HBD_Count> (2,943)
1

>  <Num_RotatableBonds> (2,943)
6

$$$$
S3741 Benznidazole.cdx
csChFnd80/05111810222D

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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
    5.3804    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,944)
2944

>  <Formula> (2,944)
C12H12N4O3

>  <MolWeight> (2,944)
260.24868

>  <Item Name> (2,944)
Benznidazole

>  <Catalog Number> (2,944)
S3741

>  <Synonyms> (2,944)
Radanil

>  <Target> (2,944)
Antifection

>  <Form> (2,944)
free base

>  <URL> (2,944)
http://www.selleckchem.com/products/benznidazole.html

>  <CAS Number> (2,944)
22994-85-0

>  <ALogP> (2,944)
1.002

>  <HBA_Count> (2,944)
2

>  <HBD_Count> (2,944)
1

>  <Num_RotatableBonds> (2,944)
5

$$$$
S3748 Acamprosate Calcium.cdx
csChFnd80/05111810222D

 12 10  0  0  0  0  0  0  0  0999 V2000
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A   12
?0.5Ca2+?
M  END
>  <Mol_ID> (2,945)
2945

>  <Formula> (2,945)
C5H10NO4RS-

>  <MolWeight> (2,945)
180.2022

>  <Item Name> (2,945)
Acamprosate CalciuM

>  <Catalog Number> (2,945)
S3748

>  <Synonyms> (2,945)
N-Acetylhomotaurine Calcium, calcium acetylhomotaurinate

>  <Target> (2,945)
GABA Receptor

>  <Form> (2,945)
calcium salt

>  <URL> (2,945)
http://www.selleckchem.com/products/acamprosate-calcium.html

>  <CAS Number> (2,945)
77337-73-6

>  <ALogP> (2,945)
-2.67

>  <HBA_Count> (2,945)
1

>  <HBD_Count> (2,945)
1

>  <Num_RotatableBonds> (2,945)
4

$$$$
Colchicine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,946)
2946

>  <Formula> (2,946)
C22H25NO6

>  <MolWeight> (2,946)
399.437

>  <Item Name> (2,946)
Colchicine

>  <Catalog Number> (2,946)
S2284

>  <Synonyms> (2,946)
Colchineos, Colchisol, Colcin

>  <Target> (2,946)
Microtubule Associated inhibitor

>  <Form> (2,946)
free base

>  <URL> (2,946)
http://www.selleckchem.com/products/colchicine.html

>  <CAS Number> (2,946)
64-86-8

>  <ALogP> (2,946)
2.044

>  <HBA_Count> (2,946)
6

>  <HBD_Count> (2,946)
1

>  <Num_RotatableBonds> (2,946)
5

$$$$
Cinchonine.cdx
csChFnd80/05111810222D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,947)
2947

>  <Formula> (2,947)
C19H22N2O

>  <MolWeight> (2,947)
294.39078

>  <Catalog Number> (2,947)
S2283

>  <Synonyms> (2,947)
N/A

>  <Target> (2,947)
Others

>  <Form> (2,947)
free base

>  <URL> (2,947)
http://www.selleckchem.com/products/cinchonine.html

>  <CAS Number> (2,947)
118-10-5

>  <ALogP> (2,947)
2.75

>  <HBA_Count> (2,947)
1

>  <HBD_Count> (2,947)
1

>  <Num_RotatableBonds> (2,947)
3

$$$$
octocrylene.cdx
csChFnd80/05111810222D

 27 28  0  0  0  0  0  0  0  0999 V2000
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 10  2  1  0  0  0  0
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M  END
>  <Mol_ID> (2,948)
2948

>  <Formula> (2,948)
C24H27NO2

>  <MolWeight> (2,948)
361.47668

>  <Item Name> (2,948)
Octocrylene

>  <Catalog Number> (2,948)
S1750

>  <Synonyms> (2,948)
N/A

>  <Target> (2,948)
Others

>  <Form> (2,948)
free base

>  <URL> (2,948)
http://www.selleckchem.com/products/octocrylene.html

>  <CAS Number> (2,948)
6197-30-4

>  <ALogP> (2,948)
6.487

>  <HBA_Count> (2,948)
2

>  <HBD_Count> (2,948)
0

>  <Num_RotatableBonds> (2,948)
10

$$$$
S3666 Ilaprazole.cdx
csChFnd80/05111810222D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,949)
2949

>  <Formula> (2,949)
C19H18N4O2S

>  <MolWeight> (2,949)
366.43682

>  <Item Name> (2,949)
Ilaprazole

>  <Catalog Number> (2,949)
S3666

>  <Synonyms> (2,949)
IY-81149

>  <Target> (2,949)
Proton pump,TOPK

>  <Form> (2,949)
free base

>  <URL> (2,949)
http://www.selleckchem.com/products/ilaprazole.html

>  <CAS Number> (2,949)
172152-36-2

>  <ALogP> (2,949)
3.311

>  <HBA_Count> (2,949)
4

>  <HBD_Count> (2,949)
1

>  <Num_RotatableBonds> (2,949)
5

$$$$
S3678 PTP Inhibitor II.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,950)
2950

>  <Formula> (2,950)
C9H9BrO2

>  <MolWeight> (2,950)
229.07056

>  <Item Name> (2,950)
PTP Inhibitor II

>  <Catalog Number> (2,950)
S3678

>  <Synonyms> (2,950)
NSC 129010, 4-(Bromoacetyl)anisole

>  <Target> (2,950)
PTP

>  <Form> (2,950)
free base

>  <URL> (2,950)
http://www.selleckchem.com/products/ptp-inhibitor-2.html

>  <CAS Number> (2,950)
2632-13-5

>  <ALogP> (2,950)
2.23

>  <HBA_Count> (2,950)
2

>  <HBD_Count> (2,950)
0

>  <Num_RotatableBonds> (2,950)
3

$$$$
S3643 Amitraz.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,951)
2951

>  <Formula> (2,951)
C19H23N3

>  <MolWeight> (2,951)
293.40602

>  <Item Name> (2,951)
Amitraz

>  <Catalog Number> (2,951)
S3643

>  <Synonyms> (2,951)
NSC 324552

>  <Target> (2,951)
¦Á2 adrenergic receptor

>  <Form> (2,951)
free base

>  <URL> (2,951)
http://www.selleckchem.com/products/amitraz.html

>  <CAS Number> (2,951)
33089-61-1

>  <ALogP> (2,951)
4.825

>  <HBA_Count> (2,951)
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>  <HBD_Count> (2,951)
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4

$$$$
S3686 Thioisonicotinamide.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,952)
2952

>  <Formula> (2,952)
C6H6N2S

>  <MolWeight> (2,952)
138.19024

>  <Item Name> (2,952)
Thioisonicotinamide

>  <Catalog Number> (2,952)
S3686

>  <Synonyms> (2,952)
Pyridine-4-carbothioamide, Isothionicotinamide, 4-Pyridylthiocarboxamide

>  <Target> (2,952)
Others

>  <Form> (2,952)
free base

>  <URL> (2,952)
http://www.selleckchem.com/products/thioisonicotinamide.html

>  <CAS Number> (2,952)
2196-13-6

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0.549

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1

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1

$$$$
S3654 Tauroursodeoxycholic Acid.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,953)
2953

>  <Formula> (2,953)
C26H45NO6S

>  <MolWeight> (2,953)
499.7036

>  <Item Name> (2,953)
Tauroursodeoxycholic Acid

>  <Catalog Number> (2,953)
S3654

>  <Synonyms> (2,953)
N/A

>  <Target> (2,953)
Others

>  <Form> (2,953)
free base

>  <URL> (2,953)
http://www.selleckchem.com/products/tauroursodeoxycholic-acid.html

>  <CAS Number> (2,953)
14605-22-2

>  <ALogP> (2,953)
2.997

>  <HBA_Count> (2,953)
1

>  <HBD_Count> (2,953)
3

>  <Num_RotatableBonds> (2,953)
7

$$$$
S3681.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,954)
2954

>  <Formula> (2,954)
C31H52O3

>  <MolWeight> (2,954)
472.74278

>  <Item Name> (2,954)
Vitamin E Acetate

>  <Catalog Number> (2,954)
S3681

>  <Synonyms> (2,954)
Tocopherol acetate

>  <Target> (2,954)
Others

>  <Form> (2,954)
free base

>  <URL> (2,954)
http://www.selleckchem.com/products/vitamin-e-acetate.html

>  <CAS Number> (2,954)
58-95-7

>  <ALogP> (2,954)
10.45

>  <HBA_Count> (2,954)
3

>  <HBD_Count> (2,954)
0

>  <Num_RotatableBonds> (2,954)
14

$$$$
S4754 Betulin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,955)
2955

>  <Formula> (2,955)
C30H50O2

>  <MolWeight> (2,955)
442.7168

>  <Item Name> (2,955)
Betulin

>  <Catalog Number> (2,955)
S4754

>  <Synonyms> (2,955)
betulinol, betuline, betulinic alcohol

>  <Target> (2,955)
Others

>  <Form> (2,955)
free base

>  <URL> (2,955)
http://www.selleckchem.com/products/betulin.html

>  <CAS Number> (2,955)
473-98-3

>  <ALogP> (2,955)
6.312

>  <HBA_Count> (2,955)
0

>  <HBD_Count> (2,955)
2

>  <Num_RotatableBonds> (2,955)
2

$$$$
>  <Mol_ID> (2,956)
2956

>  <Item Name> (2,956)
Pramlintide Acetate

>  <Catalog Number> (2,956)
P1063

>  <Form> (2,956)
Acetate

>  <CAS Number> (2,956)
151126-32-8

$$$$

csChFnd80/05111810222D

 29 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,957)
2957

>  <Formula> (2,957)
C21H21FN6O

>  <MolWeight> (2,957)
392.4294432

>  <Item Name> (2,957)
Dovitinib (TKI-258, CHIR-258)

>  <Catalog Number> (2,957)
S1018

>  <Synonyms> (2,957)
CHIR-258

>  <Target> (2,957)
c-Kit, FGFR, Flt, VEGFR, PDGFR

>  <Form> (2,957)
Citrate

>  <URL> (2,957)
http://www.selleckchem.com/products/CHIR-258.html

>  <CAS Number> (2,957)
405169-16-6

>  <ALogP> (2,957)
1.781

>  <HBA_Count> (2,957)
2

>  <HBD_Count> (2,957)
3

>  <Num_RotatableBonds> (2,957)
2

$$$$
Imatinib Mesylate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,958)
2958

>  <Formula> (2,958)
C30H35N7O4S

>  <MolWeight> (2,958)
589.7084

>  <Item Name> (2,958)
Imatinib Mesylate (STI571)

>  <Catalog Number> (2,958)
S1026

>  <Synonyms> (2,958)
Glivec, CGP-57148B, STI-571

>  <Target> (2,958)
PDGFR, c-Kit, Bcr-Abl

>  <Form> (2,958)
Mesylate

>  <URL> (2,958)
http://www.selleckchem.com/products/Imatinib-Mesylate.html

>  <CAS Number> (2,958)
220127-57-1

>  <ALogP> (2,958)
3.806

>  <HBA_Count> (2,958)
4

>  <HBD_Count> (2,958)
2

>  <Num_RotatableBonds> (2,958)
7

$$$$

csChFnd80/05111810222D

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M  END
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2959

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C26H33FN4O7

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Sunitinib Malate (Sutent)

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S1042

>  <Synonyms> (2,959)
SU-11248

>  <Target> (2,959)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (2,959)
Malate

>  <URL> (2,959)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

>  <CAS Number> (2,959)
341031-54-7

>  <ALogP> (2,959)
-1.049

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10

$$$$
s1023.cdx
csChFnd80/05111810222D

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2960

>  <Formula> (2,960)
C22H24ClN3O4

>  <MolWeight> (2,960)
429.89666

>  <Item Name> (2,960)
Erlotinib(OSI-744)

>  <Catalog Number> (2,960)
S1023

>  <Synonyms> (2,960)
(CP358774, NSC 718781) HCl

>  <Target> (2,960)
EGFR

>  <Form> (2,960)
Hydrochloride

>  <URL> (2,960)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

>  <CAS Number> (2,960)
183319-69-9

>  <ALogP> (2,960)
4.691

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10

$$$$
XL-184 free base.cdx
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2961

>  <Formula> (2,961)
C28H24FN3O5

>  <MolWeight> (2,961)
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>  <Item Name> (2,961)
Cabozantinib (XL184, BMS-907351)

>  <Catalog Number> (2,961)
S1119

>  <Synonyms> (2,961)
BMS-907351

>  <Target> (2,961)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (2,961)
Free Base

>  <URL> (2,961)
http://www.selleckchem.com/products/XL184.html

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849217-68-1

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8

$$$$
Docetaxel.cdx
csChFnd80/05111810222D

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M  END
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2962

>  <Formula> (2,962)
C43H53NO14

>  <MolWeight> (2,962)
807.87922

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Docetaxel (Taxotere)

>  <Catalog Number> (2,962)
S1148

>  <Synonyms> (2,962)
N/A

>  <Target> (2,962)
Microtubule Associated

>  <Form> (2,962)
Free Base

>  <URL> (2,962)
http://www.selleckchem.com/products/Docetaxel(Taxotere).html

>  <CAS Number> (2,962)
114977-28-5

>  <ALogP> (2,962)
2.586

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>  <HBD_Count> (2,962)
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13

$$$$
prasugrel.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,963)
2963

>  <Formula> (2,963)
C20H20FNO3S

>  <MolWeight> (2,963)
373.4411032

>  <Item Name> (2,963)
Prasugrel (Effient)

>  <Catalog Number> (2,963)
S1258

>  <Synonyms> (2,963)
Effient, Efient, Prasita

>  <Target> (2,963)
P2 Receptor

>  <Form> (2,963)
Free Base

>  <URL> (2,963)
http://www.selleckchem.com/products/Prasugrel.html

>  <CAS Number> (2,963)
150322-43-3

>  <ALogP> (2,963)
3.801

>  <HBA_Count> (2,963)
3

>  <HBD_Count> (2,963)
0

>  <Num_RotatableBonds> (2,963)
6

$$$$
S3639 Tacrine hydrochloride hydrate.cdx
csChFnd80/05111810222D

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    6.0621    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   16
?xHCl?
A   17
?xH2O?
M  END
>  <Mol_ID> (2,964)
3051

>  <Formula> (2,964)
C13H14N2R2

>  <MolWeight> (2,964)
198.26366

>  <Item Name> (2,964)
Tacrine hydrochloride hydrate

>  <Catalog Number> (2,964)
S3639

>  <Synonyms> (2,964)
Tacrine, Tetrahydroaminacrine, Tetrahydroaminoacridine

>  <Target> (2,964)
cholinesterase

>  <Form> (2,964)
hydrochloride h

>  <URL> (2,964)
http://www.selleckchem.com/products/tacrine-hydrochloride-hydrate.html

>  <CAS Number> (2,964)
206658-92-6

>  <ALogP> (2,964)
4.258

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1

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1

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0

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,965)
2964

>  <Formula> (2,965)
C14H10Cl2NNaO2

>  <MolWeight> (2,965)
318.13047

>  <Item Name> (2,965)
Diclofenac Sodium

>  <Catalog Number> (2,965)
S1903

>  <Synonyms> (2,965)
Voltaren, Solaraze, Ecofenac

>  <Target> (2,965)
COX

>  <Form> (2,965)
Sodium Salt

>  <URL> (2,965)
http://www.selleckchem.com/products/Diclofenac-sodium.html

>  <CAS Number> (2,965)
15307-79-6

>  <ALogP> (2,965)
2.899

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>  <HBD_Count> (2,965)
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4

$$$$
Prucalopride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,966)
2965

>  <Formula> (2,966)
C18H26ClN3O3

>  <MolWeight> (2,966)
367.87034

>  <Item Name> (2,966)
Prucalopride

>  <Catalog Number> (2,966)
S2875

>  <Synonyms> (2,966)
N/A

>  <Target> (2,966)
5-HT Receptor

>  <Form> (2,966)
Free Base

>  <URL> (2,966)
http://www.selleckchem.com/products/prucalopride.html

>  <CAS Number> (2,966)
179474-81-8

>  <ALogP> (2,966)
1.056

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3

>  <HBD_Count> (2,966)
2

>  <Num_RotatableBonds> (2,966)
6

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,967)
2966

>  <Formula> (2,967)
C22H19Cl3N8

>  <MolWeight> (2,967)
501.79886

>  <Item Name> (2,967)
CHIR-99021 (CT99021) HCl

>  <Catalog Number> (2,967)
S2924

>  <Synonyms> (2,967)
N/A

>  <Target> (2,967)
PI3K/Akt/mTOR

>  <Form> (2,967)
Hydrochloride

>  <URL> (2,967)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

>  <CAS Number> (2,967)
252917-06-9 (free base)

>  <ALogP> (2,967)
4.858

>  <HBA_Count> (2,967)
4

>  <HBD_Count> (2,967)
3

>  <Num_RotatableBonds> (2,967)
7

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/05111810222D

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    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,968)
2967

>  <Formula> (2,968)
C18H20ClN3O

>  <MolWeight> (2,968)
329.8239

>  <Item Name> (2,968)
Ondansetron hydrochloride (Zofran)

>  <Catalog Number> (2,968)
S1390

>  <Synonyms> (2,968)
Ondemet, Emeset, Emetron

>  <Target> (2,968)
5-HT Receptor

>  <Form> (2,968)
Hydrochloride

>  <URL> (2,968)
http://www.selleckchem.com/products/Ondansetron-hydrochloride.html

>  <CAS Number> (2,968)
99614-01-4

>  <ALogP> (2,968)
3.016

>  <HBA_Count> (2,968)
2

>  <HBD_Count> (2,968)
0

>  <Num_RotatableBonds> (2,968)
2

$$$$
Sildenafil citrate.cdx
csChFnd80/05111810222D

 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
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M  END
>  <Mol_ID> (2,969)
2968

>  <Formula> (2,969)
C28H38N6O11S

>  <MolWeight> (2,969)
666.69992

>  <Item Name> (2,969)
Sildenafil citrate

>  <Catalog Number> (2,969)
S1431

>  <Synonyms> (2,969)
Viagra, Revatio

>  <Target> (2,969)
PDE

>  <Form> (2,969)
Citrate

>  <URL> (2,969)
http://www.selleckchem.com/products/Sildenafil-citrate.html

>  <CAS Number> (2,969)
171599-83-0

>  <ALogP> (2,969)
-2.107

>  <HBA_Count> (2,969)
9

>  <HBD_Count> (2,969)
1

>  <Num_RotatableBonds> (2,969)
12

$$$$
Fludarabine.cdx
csChFnd80/05111810222D

 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
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  2 17  1  1  0  0  0
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  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (2,970)
2969

>  <Formula> (2,970)
C10H12FN5O4

>  <MolWeight> (2,970)
285.2317832

>  <Item Name> (2,970)
Fludarabine (Fludara)

>  <Catalog Number> (2,970)
S1491

>  <Synonyms> (2,970)
F-ara-A, NSC 118218

>  <Target> (2,970)
STAT, DNA/RNA Synthesis

>  <Form> (2,970)
Free Base

>  <URL> (2,970)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

>  <CAS Number> (2,970)
21679-14-1

>  <ALogP> (2,970)
-1.312

>  <HBA_Count> (2,970)
4

>  <HBD_Count> (2,970)
4

>  <Num_RotatableBonds> (2,970)
2

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/05111810222D

 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
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C22H29FO5

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Betamethasone (Celestone)

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S1500

>  <Synonyms> (2,971)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470

>  <Target> (2,971)
Glucocorticoid Receptor

>  <Form> (2,971)
Free Base

>  <URL> (2,971)
http://www.selleckchem.com/products/Betamethasone-(Celestone).html

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378-44-9

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AT7519.cdx
csChFnd80/05111810222D

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C16H17Cl2N5O2

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382.24448

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AT7519

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S1524

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N/A

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CDK

>  <Form> (2,972)
Free Base

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http://www.selleckchem.com/products/AT7519.html

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844442-38-2

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$$$$
Ampicillin sodium.cdx
csChFnd80/05111810222D

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2972

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C16H18N3NaO4S

>  <MolWeight> (2,973)
371.38659

>  <Item Name> (2,973)
Ampicillin sodium

>  <Catalog Number> (2,973)
S3170

>  <Synonyms> (2,973)
N/A

>  <Target> (2,973)
Antifection

>  <Form> (2,973)
Sodium

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69-52-3

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$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/05111810222D

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C5H4N4O

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Allopurinol (Zyloprim)

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S1630

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Aloprim

>  <Target> (2,974)
Others

>  <Form> (2,974)
Free Base

>  <URL> (2,974)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

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315-30-0

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$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/05111810222D

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2974

>  <Formula> (2,975)
C28H37FO7

>  <MolWeight> (2,975)
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>  <Item Name> (2,975)
Betamethasone Dipropionate (Diprolene)

>  <Catalog Number> (2,975)
S1688

>  <Synonyms> (2,975)
Diprospan, Diprolene, Diprosone, Diprolene AF

>  <Target> (2,975)
Glucocorticoid Receptor

>  <Form> (2,975)
Free Base

>  <URL> (2,975)
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>  <CAS Number> (2,975)
5593-20-4

>  <ALogP> (2,975)
3.8

>  <HBA_Count> (2,975)
6

>  <HBD_Count> (2,975)
1

>  <Num_RotatableBonds> (2,975)
8

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/05111810222D

 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> (2,976)
2975

>  <Formula> (2,976)
C9H11F2N3O4

>  <MolWeight> (2,976)
263.1981464

>  <Item Name> (2,976)
Gemcitabine (Gemzar)

>  <Catalog Number> (2,976)
S1714

>  <Synonyms> (2,976)
Gemzar

>  <Target> (2,976)
Autophagy,DNA/RNA Synthesis

>  <Form> (2,976)
Free Base

>  <URL> (2,976)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

>  <CAS Number> (2,976)
95058-81-4

>  <ALogP> (2,976)
-1.394

>  <HBA_Count> (2,976)
3

>  <HBD_Count> (2,976)
3

>  <Num_RotatableBonds> (2,976)
2

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/05111810222D

 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> (2,977)
2976

>  <Formula> (2,977)
C22H31NO3

>  <MolWeight> (2,977)
357.48644

>  <Item Name> (2,977)
Oxybutynin (Ditropan)

>  <Catalog Number> (2,977)
S1754

>  <Synonyms> (2,977)
Ditropan, Lyrinel XL, Oxytrol

>  <Target> (2,977)
AChR

>  <Form> (2,977)
Free Base

>  <URL> (2,977)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

>  <CAS Number> (2,977)
5633-20-5

>  <ALogP> (2,977)
4.646

>  <HBA_Count> (2,977)
2

>  <HBD_Count> (2,977)
0

>  <Num_RotatableBonds> (2,977)
10

$$$$
RANEXA (ranolazine).cdx
csChFnd80/05111810222D

 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
    9.6869    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   14.5198    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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> (2,978)
2977

>  <Formula> (2,978)
C24H33N3O4

>  <MolWeight> (2,978)
427.53652

>  <Item Name> (2,978)
Ranolazine (Ranexa)

>  <Catalog Number> (2,978)
S1799

>  <Synonyms> (2,978)
Ranexa

>  <Target> (2,978)
Calcium Channel

>  <Form> (2,978)
Free Base

>  <URL> (2,978)
http://www.selleckchem.com/products/Ranolazine(Ranexa).html

>  <CAS Number> (2,978)
95635-55-5

>  <ALogP> (2,978)
2.991

>  <HBA_Count> (2,978)
3

>  <HBD_Count> (2,978)
2

>  <Num_RotatableBonds> (2,978)
9

$$$$
Amiloride hydrochloride.cdx
csChFnd80/05111810222D

 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> (2,979)
2978

>  <Formula> (2,979)
C6H9Cl2N7O

>  <MolWeight> (2,979)
266.08796

>  <Item Name> (2,979)
Amiloride hydrochloride (Midamor)

>  <Catalog Number> (2,979)
S1811

>  <Synonyms> (2,979)
Midamor, Colectril, Amipramizide, Guanamprazine hydrochloride

>  <Target> (2,979)
Sodium Channel,Calcium Channel

>  <Form> (2,979)
Hydrochloride

>  <URL> (2,979)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

>  <CAS Number> (2,979)
2016-88-8

>  <ALogP> (2,979)
-0.366

>  <HBA_Count> (2,979)
3

>  <HBD_Count> (2,979)
4

>  <Num_RotatableBonds> (2,979)
2

$$$$
Amlodipine besylate.cdx
csChFnd80/05111810222D

 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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   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    1.4428    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    4.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7744    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,980)
2979

>  <Formula> (2,980)
C26H31ClN2O8S

>  <MolWeight> (2,980)
567.05094

>  <Item Name> (2,980)
Amlodipine besylate (Norvasc)

>  <Catalog Number> (2,980)
S1813

>  <Synonyms> (2,980)
Istin

>  <Target> (2,980)
Calcium Channel

>  <Form> (2,980)
Besylate

>  <URL> (2,980)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

>  <CAS Number> (2,980)
111470-99-6

>  <ALogP> (2,980)
2.739

>  <HBA_Count> (2,980)
5

>  <HBD_Count> (2,980)
2

>  <Num_RotatableBonds> (2,980)
11

$$$$
LEVOFLOXACIN (levofloxacin).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,981)
2980

>  <Formula> (2,981)
C18H20FN3O4

>  <MolWeight> (2,981)
361.3675032

>  <Item Name> (2,981)
Levofloxacin (Levaquin)

>  <Catalog Number> (2,981)
S1940

>  <Synonyms> (2,981)
Levaquin, Tavanic

>  <Target> (2,981)
Topoisomerase

>  <Form> (2,981)
Free Base

>  <URL> (2,981)
http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

>  <CAS Number> (2,981)
100986-85-4

>  <ALogP> (2,981)
-1.374

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3

>  <HBD_Count> (2,981)
0

>  <Num_RotatableBonds> (2,981)
2

$$$$
Quercetin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,982)
2981

>  <Formula> (2,982)
C15H10O7

>  <MolWeight> (2,982)
302.2357

>  <Item Name> (2,982)
Quercetin (Sophoretin)

>  <Catalog Number> (2,982)
S2391

>  <Synonyms> (2,982)
Meletin, Quercetine

>  <Target> (2,982)
PI3K, PKC, Src, Sirtuin

>  <Form> (2,982)
Free Base

>  <URL> (2,982)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

>  <CAS Number> (2,982)
117-39-5

>  <ALogP> (2,982)
1.63

>  <HBA_Count> (2,982)
2

>  <HBD_Count> (2,982)
5

>  <Num_RotatableBonds> (2,982)
1

$$$$
Naftopidil.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,983)
2982

>  <Formula> (2,983)
C24H28N2O3

>  <MolWeight> (2,983)
392.49072

>  <Item Name> (2,983)
Naftopidil (Flivas)

>  <Catalog Number> (2,983)
S2126

>  <Synonyms> (2,983)
KT-611, BM-15275

>  <Target> (2,983)
Adrenergic Receptor

>  <Form> (2,983)
Free Base

>  <URL> (2,983)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

>  <CAS Number> (2,983)
57149-07-2

>  <ALogP> (2,983)
3.962

>  <HBA_Count> (2,983)
2

>  <HBD_Count> (2,983)
1

>  <Num_RotatableBonds> (2,983)
7

$$$$
MLN2238.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,984)
2983

>  <Formula> (2,984)
C14H19BCl2N2O4

>  <MolWeight> (2,984)
361.02866

>  <Item Name> (2,984)
Ixazomib (MLN2238)

>  <Catalog Number> (2,984)
S2180

>  <Synonyms> (2,984)
N/A

>  <Target> (2,984)
Proteasome

>  <Form> (2,984)
Free Base

>  <URL> (2,984)
http://www.selleckchem.com/products/MLN-2238.html

>  <CAS Number> (2,984)
1072833-77-2

>  <ALogP> (2,984)
3.344

>  <HBA_Count> (2,984)
2

>  <HBD_Count> (2,984)
2

>  <Num_RotatableBonds> (2,984)
7

$$$$
R406.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,985)
2984

>  <Formula> (2,985)
C28H29FN6O8S

>  <MolWeight> (2,985)
628.6286632

>  <Item Name> (2,985)
R406

>  <Catalog Number> (2,985)
S2194

>  <Synonyms> (2,985)
N/A

>  <Target> (2,985)
Syk, Flt

>  <Form> (2,985)
Besylate

>  <URL> (2,985)
http://www.selleckchem.com/products/R406.html

>  <CAS Number> (2,985)
841290-81-1

>  <ALogP> (2,985)
5.044

>  <HBA_Count> (2,985)
8

>  <HBD_Count> (2,985)
3

>  <Num_RotatableBonds> (2,985)
8

$$$$
Azithromycin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (2,986)
2985

>  <Formula> (2,986)
C38H72N2O12

>  <MolWeight> (2,986)
748.98448

>  <Item Name> (2,986)
Azithromycin

>  <Catalog Number> (2,986)
s1835

>  <Synonyms> (2,986)
CP-62993, XZ-450

>  <Target> (2,986)
autophagy

>  <Form> (2,986)
Free Base

>  <URL> (2,986)
http://www.selleckchem.com/products/azithromycin-zithromax.h

>  <CAS Number> (2,986)
83905-01-5

>  <ALogP> (2,986)
2.078

>  <HBA_Count> (2,986)
7

>  <HBD_Count> (2,986)
3

>  <Num_RotatableBonds> (2,986)
7

$$$$
Manidipine HCl.cdx
csChFnd80/05111810222D

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    9.1765    6.6427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7766    6.6427    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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 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  2  0  0  0  0
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 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,987)
2986

>  <Formula> (2,987)
C35H40Cl2N4O6

>  <MolWeight> (2,987)
683.6213

>  <Item Name> (2,987)
Manidipine dihydrochloride (CV-4093)

>  <Catalog Number> (2,987)
S2482

>  <Synonyms> (2,987)
N/A

>  <Target> (2,987)
Calcium Channel

>  <Form> (2,987)
Dihydrochloride

>  <URL> (2,987)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

>  <CAS Number> (2,987)
89226-75-5

>  <ALogP> (2,987)
5.822

>  <HBA_Count> (2,987)
4

>  <HBD_Count> (2,987)
1

>  <Num_RotatableBonds> (2,987)
12

$$$$
Rosiglitazone maleate.cdx
csChFnd80/05111810222D

 33 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2578    5.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    8.0933    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.4537    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8231    6.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5231    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5863    8.6628    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9106    7.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4169    5.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0999    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5951    1.2124    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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  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
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,988)
2987

>  <Formula> (2,988)
C22H23N3O7S

>  <MolWeight> (2,988)
473.49892

>  <Item Name> (2,988)
Rosiglitazone maleate

>  <Catalog Number> (2,988)
S2505

>  <Synonyms> (2,988)
N/A

>  <Target> (2,988)
PPAR

>  <Form> (2,988)
Maleate

>  <URL> (2,988)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

>  <CAS Number> (2,988)
155141-29-0

>  <ALogP> (2,988)
3.307

>  <HBA_Count> (2,988)
6

>  <HBD_Count> (2,988)
1

>  <Num_RotatableBonds> (2,988)
9

$$$$
Phenytoin.cdx
csChFnd80/05111810222D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.1249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    4.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    4.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449    6.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    3.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,989)
2988

>  <Formula> (2,989)
C15H12N2O2

>  <MolWeight> (2,989)
252.26798

>  <Item Name> (2,989)
Phenytoin (Lepitoin)

>  <Catalog Number> (2,989)
S2525

>  <Synonyms> (2,989)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (2,989)
Sodium Channel

>  <Form> (2,989)
Free Base

>  <URL> (2,989)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

>  <CAS Number> (2,989)
57-41-0

>  <ALogP> (2,989)
2.105

>  <HBA_Count> (2,989)
2

>  <HBD_Count> (2,989)
2

>  <Num_RotatableBonds> (2,989)
2

$$$$
Ciclopirox.cdx
csChFnd80/05111810222D

 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> (2,990)
2989

>  <Formula> (2,990)
C12H17NO2

>  <MolWeight> (2,990)
207.26888

>  <Item Name> (2,990)
Ciclopirox (Penlac)

>  <Catalog Number> (2,990)
S2528

>  <Synonyms> (2,990)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b

>  <Target> (2,990)
ATPase

>  <Form> (2,990)
Free Base

>  <URL> (2,990)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

>  <CAS Number> (2,990)
29342-05-0

>  <ALogP> (2,990)
2.489

>  <HBA_Count> (2,990)
1

>  <HBD_Count> (2,990)
0

>  <Num_RotatableBonds> (2,990)
1

$$$$
Miconazole.cdx
csChFnd80/05111810222D

 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> (2,991)
2990

>  <Formula> (2,991)
C18H14Cl4N2O

>  <MolWeight> (2,991)
416.12856

>  <Item Name> (2,991)
Miconazole (Monistat)

>  <Catalog Number> (2,991)
S2536

>  <Synonyms> (2,991)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase

>  <Target> (2,991)
Others

>  <Form> (2,991)
Free Base

>  <URL> (2,991)
http://www.selleckchem.com/products/Miconazole-Monistat.html

>  <CAS Number> (2,991)
22916-47-8

>  <ALogP> (2,991)
5.645

>  <HBA_Count> (2,991)
2

>  <HBD_Count> (2,991)
0

>  <Num_RotatableBonds> (2,991)
6

$$$$
erythromycin.cdx
csChFnd80/05111810222D

 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
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    0.7000    6.0306    0.0000 O   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
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    7.5932    2.2099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0622    5.9859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.7083    5.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    4.7734    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7627    5.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4165    5.6013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7788    6.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7923    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264    7.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4626    4.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.6099    0.0000 O   0  0  0  0  0  0  0  0  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
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 38 37  1  0  0  0  0
 36 37  1  0  0  0  0
 35 36  1  0  0  0  0
 27 29  1  1  0  0  0
 39 40  1  6  0  0  0
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 30 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 48  1  1  0  0  0
 32 44  1  0  0  0  0
 32 49  1  6  0  0  0
 31 50  1  1  0  0  0
 44 51  1  0  0  0  0
 35 52  1  1  0  0  0
M  END
>  <Mol_ID> (2,992)
2991

>  <Formula> (2,992)
C37H67NO13

>  <MolWeight> (2,992)
733.92678

>  <Item Name> (2,992)
Erythromycin

>  <Catalog Number> (2,992)
s1635

>  <Synonyms> (2,992)
E-Mycin

>  <Target> (2,992)
Antifection

>  <Form> (2,992)
Free Base

>  <URL> (2,992)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

>  <CAS Number> (2,992)
114-07-8

>  <ALogP> (2,992)
1.792

>  <HBA_Count> (2,992)
8

>  <HBD_Count> (2,992)
3

>  <Num_RotatableBonds> (2,992)
7

$$$$
Rosiglitazone.cdx
csChFnd80/05111810222D

 25 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 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
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    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3073    4.1976    0.0000 C   0  0  3  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
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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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 13 14  1  0  0  0  0
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 17 11  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  2  0  0  0  0
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M  END
>  <Mol_ID> (2,993)
2992

>  <Formula> (2,993)
C18H19N3O3S

>  <MolWeight> (2,993)
357.42676

>  <Item Name> (2,993)
Rosiglitazone (Avandia)

>  <Catalog Number> (2,993)
S2556

>  <Synonyms> (2,993)
Avandia, BRL-49653

>  <Target> (2,993)
PPAR

>  <Form> (2,993)
Free Base

>  <URL> (2,993)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

>  <CAS Number> (2,993)
122320-73-4

>  <ALogP> (2,993)
3.268

>  <HBA_Count> (2,993)
4

>  <HBD_Count> (2,993)
1

>  <Num_RotatableBonds> (2,993)
7

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/05111810222D

 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
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    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    6.0580    4.8903    0.0000 H   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
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   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0019    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0946    4.8195    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
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 17 12  1  0  0  0  0
  2 18  2  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
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 12 24  1  1  0  0  0
 10 25  1  6  0  0  0
  7 26  1  6  0  0  0
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 17 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
M  END
>  <Mol_ID> (2,994)
2993

>  <Formula> (2,994)
C24H34O4

>  <MolWeight> (2,994)
386.52436

>  <Item Name> (2,994)
Medroxyprogesterone acetate

>  <Catalog Number> (2,994)
S2567

>  <Synonyms> (2,994)
Medroxyprogesterone 17-acetate, MPA

>  <Target> (2,994)
Estrogen/progestogen Receptor

>  <Form> (2,994)
Free Base

>  <URL> (2,994)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

>  <CAS Number> (2,994)
71-58-9

>  <ALogP> (2,994)
3.755

>  <HBA_Count> (2,994)
4

>  <HBD_Count> (2,994)
0

>  <Num_RotatableBonds> (2,994)
3

$$$$
Fenoprofen calcium.cdx
csChFnd80/05111810222D

 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
    4.2790    3.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    5.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789    2.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    2.1790    7.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0790    6.3459    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6209    7.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5790   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6789   -2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789   -3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -2.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7789   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2790    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (2,995)
C30H26CaO6

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>  <Item Name> (2,995)
Fenoprofen calcium

>  <Catalog Number> (2,995)
S1823

>  <Synonyms> (2,995)
Nalfon

>  <Target> (2,995)
Immunology & Inflammation related

>  <Form> (2,995)
Calcium salt

>  <URL> (2,995)
http://www.selleckchem.com/products/fenoprofen-calcium.html

>  <CAS Number> (2,995)
34597-40-5

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$$$$
Pramipexole.cdx
csChFnd80/05111810222D

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>  <Formula> (2,996)
C10H17N3S

>  <MolWeight> (2,996)
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>  <Item Name> (2,996)
Pramipexole (Mirapex)

>  <Catalog Number> (2,996)
S2460

>  <Synonyms> (2,996)
Mirapexin, Sifrol

>  <Target> (2,996)
Dopamine Receptor

>  <Form> (2,996)
Free Base

>  <URL> (2,996)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

>  <CAS Number> (2,996)
104632-26-0

>  <ALogP> (2,996)
1.383

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3

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,997)
2996

>  <Formula> (2,997)
C21H22ClN

>  <MolWeight> (2,997)
323.85908

>  <Item Name> (2,997)
Cyproheptadine hydrochloride (Periactin)

>  <Catalog Number> (2,997)
S2044

>  <Synonyms> (2,997)
N/A

>  <Target> (2,997)
Histamine Receptor

>  <Form> (2,997)
Hydrochloride

>  <URL> (2,997)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

>  <CAS Number> (2,997)
969-33-5

>  <ALogP> (2,997)
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$$$$
Acetylcholine chloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (2,998)
2997

>  <Formula> (2,998)
C7H16ClNO2

>  <MolWeight> (2,998)
181.66044

>  <Item Name> (2,998)
Acetylcholine chloride

>  <Catalog Number> (2,998)
S1805

>  <Synonyms> (2,998)
N/A

>  <Form> (2,998)
Chloride

>  <URL> (2,998)
http://www.selleckchem.com/products/Acetylcholine-chloride.html

>  <CAS Number> (2,998)
60-31-1

>  <ALogP> (2,998)
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0

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4

$$$$
Pefloxacine mesylate.cdx
csChFnd80/05111810222D

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2998

>  <Formula> (2,999)
C18H24FN3O6S

>  <MolWeight> (2,999)
429.4630632

>  <Item Name> (2,999)
Pefloxacin mesylate

>  <Catalog Number> (2,999)
S1855

>  <Synonyms> (2,999)
N/A

>  <Target> (2,999)
Antifection

>  <Form> (2,999)
Mesylate

>  <URL> (2,999)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

>  <CAS Number> (2,999)
70458-95-6

>  <ALogP> (2,999)
-1.618

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2

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3

$$$$
Synephrine hydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (3,000)
2999

>  <Formula> (3,000)
C9H14ClNO2

>  <MolWeight> (3,000)
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>  <Item Name> (3,000)
Synephrine HCl

>  <Catalog Number> (3,000)
S2438

>  <Synonyms> (3,000)
N/A

>  <Target> (3,000)
Adrenergic Receptor

>  <Form> (3,000)
Hydrochloride

>  <URL> (3,000)
http://www.selleckchem.com/products/synephrine-hcl.html

>  <CAS Number> (3,000)
5985-28-4

>  <ALogP> (3,000)
0.997

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3

$$$$
Atazanavir Sulfate.cdx
csChFnd80/05111810222D

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    2.4333    8.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9204    6.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8582    8.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0706    9.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1412    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3268   10.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   12.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   14.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   15.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   14.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5148    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1148    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9148    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
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  8 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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  6 14  1  1  0  0  0
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 31 33  2  0  0  0  0
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 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
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 28 48  1  1  0  0  0
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 52 55  1  0  0  0  0
 52 56  1  0  0  0  0
M  END
>  <Mol_ID> (3,001)
3000

>  <Formula> (3,001)
C38H54N6O11S

>  <MolWeight> (3,001)
802.93396

>  <Item Name> (3,001)
Atazanavir sulfate

>  <Catalog Number> (3,001)
S1457

>  <Synonyms> (3,001)
BMS-232632-05, Reyataz

>  <Target> (3,001)
HIV Protease

>  <Form> (3,001)
Sulfate

>  <URL> (3,001)
http://www.selleckchem.com/products/Atazanavir.html

>  <CAS Number> (3,001)
229975-97-7

>  <ALogP> (3,001)
4.083

>  <HBA_Count> (3,001)
7

>  <HBD_Count> (3,001)
5

>  <Num_RotatableBonds> (3,001)
18

$$$$
ALPHACAINE (lidocaine).cdx
csChFnd80/05111810222D

 17 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
    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
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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    0.0024    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 C   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
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    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 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
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (3,002)
3001

>  <Formula> (3,002)
C14H22N2O

>  <MolWeight> (3,002)
234.33728

>  <Item Name> (3,002)
Lidocaine (Alphacaine)

>  <Catalog Number> (3,002)
S1357

>  <Synonyms> (3,002)
Alphacaine, Xylocaine, lignocaine

>  <Target> (3,002)
Histamine Receptor

>  <Form> (3,002)
Free Base

>  <URL> (3,002)
http://www.selleckchem.com/products/Lidocaine.html

>  <CAS Number> (3,002)
137-58-6

>  <ALogP> (3,002)
2.626

>  <HBA_Count> (3,002)
1

>  <HBD_Count> (3,002)
1

>  <Num_RotatableBonds> (3,002)
5

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/05111810222D

 23 23  0  0  0  0  0  0  0  0999 V2000
    7.5076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9076    2.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8076    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0027    3.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7003    2.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1003    2.5417    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.7979    3.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1979    3.7499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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  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> (3,003)
3002

>  <Formula> (3,003)
C18H30ClNO3

>  <MolWeight> (3,003)
343.8887

>  <Item Name> (3,003)
Betaxolol hydrochloride (Betoptic)

>  <Catalog Number> (3,003)
S1827

>  <Synonyms> (3,003)
Lokren ,Kerlone

>  <Target> (3,003)
Adrenergic Receptor

>  <Form> (3,003)
Hydrochloride

>  <URL> (3,003)
http://www.selleckchem.com/products/betaxolol-hydrochloride-betoptic.html

>  <CAS Number> (3,003)
63659-19-8

>  <ALogP> (3,003)
2.959

>  <HBA_Count> (3,003)
2

>  <HBD_Count> (3,003)
2

>  <Num_RotatableBonds> (3,003)
11

$$$$
Epinephrine HCl.cdx
csChFnd80/05111810222D

 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
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    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
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    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
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  2  3  2  0  0  0  0
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 11 12  1  0  0  0  0
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  9 13  1  6  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (3,004)
3003

>  <Formula> (3,004)
C9H14ClNO3

>  <MolWeight> (3,004)
219.66536

>  <Item Name> (3,004)
Epinephrine HCl (Adrenaline)

>  <Catalog Number> (3,004)
S3061

>  <Synonyms> (3,004)
N/A

>  <Target> (3,004)
Adrenergic Receptor

>  <Form> (3,004)
HCl

>  <URL> (3,004)
http://www.selleckchem.com/products/epinephrine-hcl-adrenaline.html

>  <CAS Number> (3,004)
55-31-2

>  <ALogP> (3,004)
0.754

>  <HBA_Count> (3,004)
0

>  <HBD_Count> (3,004)
4

>  <Num_RotatableBonds> (3,004)
3

$$$$
Naloxone HCL.cdx
csChFnd80/05111810222D

 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
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    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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> (3,005)
3004

>  <Formula> (3,005)
C19H22ClNO4

>  <MolWeight> (3,005)
363.83528

>  <Item Name> (3,005)
Naloxone HCl

>  <Catalog Number> (3,005)
S3066

>  <Synonyms> (3,005)
N/A

>  <Target> (3,005)
Opioid Receptor

>  <Form> (3,005)
HCl

>  <URL> (3,005)
http://www.selleckchem.com/products/naloxone-hcl.html

>  <CAS Number> (3,005)
357-08-4

>  <ALogP> (3,005)
1.835

>  <HBA_Count> (3,005)
2

>  <HBD_Count> (3,005)
1

>  <Num_RotatableBonds> (3,005)
2

$$$$
Terazosin hydrochloride.cdx
csChFnd80/05111810222D

 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
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   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
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   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> (3,006)
3005

>  <Formula> (3,006)
C19H30ClN5O6

>  <MolWeight> (3,006)
459.9244

>  <Item Name> (3,006)
Terazosin HCl Dihydrate

>  <Catalog Number> (3,006)
S2059

>  <Synonyms> (3,006)
N/A

>  <Target> (3,006)
Adrenergic Receptor

>  <Form> (3,006)
HCl & Dihydrate

>  <URL> (3,006)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

>  <CAS Number> (3,006)
70024-40-7

>  <ALogP> (3,006)
1.348

>  <HBA_Count> (3,006)
6

>  <HBD_Count> (3,006)
1

>  <Num_RotatableBonds> (3,006)
4

$$$$

csChFnd80/05111810222D

 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> (3,007)
3006

>  <Formula> (3,007)
C18H25N3O2

>  <MolWeight> (3,007)
315.41

>  <Item Name> (3,007)
Saxagliptin (BMS-477118,Onglyza)

>  <Catalog Number> (3,007)
S1540

>  <Synonyms> (3,007)
N/A

>  <Target> (3,007)
DPP-4

>  <Form> (3,007)
Free Base

>  <URL> (3,007)
http://www.selleckchem.com/products/Saxagliptin(Onglyza).html

>  <CAS Number> (3,007)
361442-04-8

>  <ALogP> (3,007)
0.275

>  <HBA_Count> (3,007)
1

>  <HBD_Count> (3,007)
1

>  <Num_RotatableBonds> (3,007)
2

$$$$
Rivastigmine tartrate.cdx
csChFnd80/05111810222D

 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
    4.8497    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7079    3.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1883    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8299    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0423    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2547    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0423    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4050    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6174    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8299    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
  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
 11 12  1  0  0  0  0
  8 13  2  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
 15 17  1  0  0  0  0
 14 18  1  6  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
 23 25  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
M  END
>  <Mol_ID> (3,008)
3007

>  <Formula> (3,008)
C18H28N2O8

>  <MolWeight> (3,008)
400.42352

>  <Item Name> (3,008)
Rivastigmine tartrate (Exelon)

>  <Catalog Number> (3,008)
S2087

>  <Synonyms> (3,008)
N/A

>  <Target> (3,008)
AChR

>  <Form> (3,008)
Tartrate

>  <URL> (3,008)
http://www.selleckchem.com/products/rivastigmine-tartrate-exelon.html

>  <CAS Number> (3,008)
129101-54-8

>  <ALogP> (3,008)
-2.099

>  <HBA_Count> (3,008)
4

>  <HBD_Count> (3,008)
2

>  <Num_RotatableBonds> (3,008)
8

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/05111810222D

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.6364    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2157    3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024    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
  3  8  1  0  0  0  0
  2  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 10  2  0  0  0  0
  9 15  1  6  0  0  0
M  END
>  <Mol_ID> (3,009)
3008

>  <Formula> (3,009)
C13H17ClN2

>  <MolWeight> (3,009)
236.74048

>  <Item Name> (3,009)
Dexmedetomidine HCl (Precedex)

>  <Catalog Number> (3,009)
S2090

>  <Synonyms> (3,009)
N/A

>  <Target> (3,009)
Androgen Receptor

>  <Form> (3,009)
HCl

>  <URL> (3,009)
http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

>  <CAS Number> (3,009)
145108-58-3

>  <ALogP> (3,009)
3.378

>  <HBA_Count> (3,009)
1

>  <HBD_Count> (3,009)
1

>  <Num_RotatableBonds> (3,009)
2

$$$$
Sulbactam sodium.cdx
csChFnd80/05111810222D

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Sulbactam sodium (Unasyn)

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S2551

>  <Synonyms> (3,010)
N/A

>  <Target> (3,010)
Antifection

>  <Form> (3,010)
Sodium  salt

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http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

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69388-84-7

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$$$$
Pazopanib.cdx
csChFnd80/05111810222D

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3010

>  <Formula> (3,011)
C21H23N7O2S

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>  <Item Name> (3,011)
Pazopanib

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S3012

>  <Synonyms> (3,011)
N/A

>  <Target> (3,011)
VEGFR

>  <Form> (3,011)
Free Base

>  <URL> (3,011)
http://www.selleckchem.com/products/pazopanib.html

>  <CAS Number> (3,011)
444731-52-6

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5

$$$$
amoxicillin.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (3,012)
3011

>  <Formula> (3,012)
C16H19N3O5S

>  <MolWeight> (3,012)
365.40416

>  <Item Name> (3,012)
Amoxicillin (Amoxycillin)

>  <Catalog Number> (3,012)
S3015

>  <Synonyms> (3,012)
N/A

>  <Target> (3,012)
Antifection

>  <Form> (3,012)
Free Base

>  <URL> (3,012)
http://www.selleckchem.com/products/amoxicillin-amoxycillin.html

>  <CAS Number> (3,012)
26787-78-0

>  <ALogP> (3,012)
-2.539

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>  <HBD_Count> (3,012)
3

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4

$$$$
Ozagrel hydrochloride.cdx
csChFnd80/05111810222D

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3012

>  <Formula> (3,013)
C13H13ClN2O2

>  <MolWeight> (3,013)
264.70752

>  <Item Name> (3,013)
Ozagrel HCl

>  <Catalog Number> (3,013)
S2067

>  <Synonyms> (3,013)
N/A

>  <Target> (3,013)
P450 (e.g. CYP17)

>  <Form> (3,013)
HCl

>  <URL> (3,013)
http://www.selleckchem.com/products/ozagrel-hydrochloride.html

>  <CAS Number> (3,013)
78712-43-3

>  <ALogP> (3,013)
1.986

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2

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0

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4

$$$$
Clindamycin.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,014)
3013

>  <Formula> (3,014)
C18H33ClN2O5S

>  <MolWeight> (3,014)
424.98302

>  <Item Name> (3,014)
Clindamycin

>  <Catalog Number> (3,014)
S2830

>  <Synonyms> (3,014)
N/A

>  <Target> (3,014)
Others

>  <Form> (3,014)
Free Base

>  <URL> (3,014)
http://www.selleckchem.com/products/clindamycin.html

>  <CAS Number> (3,014)
18323-44-9

>  <ALogP> (3,014)
1.277

>  <HBA_Count> (3,014)
2

>  <HBD_Count> (3,014)
4

>  <Num_RotatableBonds> (3,014)
7

$$$$
PF-05208749.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,015)
3014

>  <Formula> (3,015)
C30H35ClN2O3

>  <MolWeight> (3,015)
507.0635

>  <Item Name> (3,015)
Bazedoxifene HCl

>  <Catalog Number> (3,015)
S2128

>  <Synonyms> (3,015)
PF-05208749 HCl

>  <Target> (3,015)
Estrogen/progestin receptor

>  <Form> (3,015)
Hydrochloride

>  <URL> (3,015)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

>  <CAS Number> (3,015)
198480-56-7

>  <ALogP> (3,015)
7.602

>  <HBA_Count> (3,015)
1

>  <HBD_Count> (3,015)
2

>  <Num_RotatableBonds> (3,015)
7

$$$$
Desvenlafaxine.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,016)
3015

>  <Formula> (3,016)
C16H25NO2

>  <MolWeight> (3,016)
263.3752

>  <Item Name> (3,016)
Desvenlafaxine

>  <Catalog Number> (3,016)
S4113

>  <Synonyms> (3,016)
O-desmethylvenlafaxine

>  <Target> (3,016)
5-HT Receptor

>  <Form> (3,016)
Free Base

>  <URL> (3,016)
http://www.selleckchem.com/products/desvenlafaxine.html

>  <CAS Number> (3,016)
93413-62-8

>  <ALogP> (3,016)
2.796

>  <HBA_Count> (3,016)
0

>  <HBD_Count> (3,016)
1

>  <Num_RotatableBonds> (3,016)
4

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/05111810222D

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>  <Mol_ID> (3,017)
3016

>  <Formula> (3,017)
C8H9N2NaO3S

>  <MolWeight> (3,017)
236.22343

>  <Item Name> (3,017)
Sulfacetamide Sodium

>  <Catalog Number> (3,017)
S4081

>  <Synonyms> (3,017)
N/A

>  <Target> (3,017)
Autophagy

>  <Form> (3,017)
Sodium Salt

>  <URL> (3,017)
http://www.selleckchem.com/products/sulfacetamide-sodium.html

>  <CAS Number> (3,017)
127-56-0

>  <ALogP> (3,017)
-0.118

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3

>  <HBD_Count> (3,017)
1

>  <Num_RotatableBonds> (3,017)
2

$$$$
Histamine dihydrochloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (3,018)
3017

>  <Formula> (3,018)
C5H11Cl2N3

>  <MolWeight> (3,018)
184.06694

>  <Item Name> (3,018)
Histamine 2HCl

>  <Catalog Number> (3,018)
S4118

>  <Synonyms> (3,018)
N/A

>  <Target> (3,018)
Histamine Receptor

>  <Form> (3,018)
Dihydrochloride

>  <URL> (3,018)
https://www.selleckchem.com/products/histamine-2hcl.html

>  <CAS Number> (3,018)
56-92-8

>  <ALogP> (3,018)
0.05

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1

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2

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2

$$$$
Choline Chloride.cdx
csChFnd80/05111810222D

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>  <Mol_ID> (3,019)
3018

>  <Formula> (3,019)
C5H14ClNO

>  <MolWeight> (3,019)
139.62376

>  <Item Name> (3,019)
Choline Chloride

>  <Catalog Number> (3,019)
S4171

>  <Synonyms> (3,019)
N/A

>  <Target> (3,019)
AChR

>  <Form> (3,019)
Chloride

>  <URL> (3,019)
http://www.selleckchem.com/products/choline-chloride.html

>  <CAS Number> (3,019)
67-48-1

>  <ALogP> (3,019)
-4.248

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0

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1

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2

$$$$
Closantel.cdx
csChFnd80/05111810222D

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    0.0000    4.2073    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
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 27 30  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (3,020)
3019

>  <Formula> (3,020)
C22H14Cl2I2N2O2

>  <MolWeight> (3,020)
663.0737

>  <Item Name> (3,020)
Closantel

>  <Catalog Number> (3,020)
S4106

>  <Synonyms> (3,020)
N/A

>  <Target> (3,020)
Antifection

>  <Form> (3,020)
Free Base

>  <URL> (3,020)
http://www.selleckchem.com/products/closantel.html

>  <CAS Number> (3,020)
57808-65-8

>  <ALogP> (3,020)
6.752

>  <HBA_Count> (3,020)
1

>  <HBD_Count> (3,020)
2

>  <Num_RotatableBonds> (3,020)
4

$$$$
Benzocaine.cdx
csChFnd80/05111810222D

 12 12  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    4.1903    0.0000 N   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
    4.8413    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (3,021)
3020

>  <Formula> (3,021)
C9H11NO2

>  <MolWeight> (3,021)
165.18914

>  <Item Name> (3,021)
Benzocaine

>  <Catalog Number> (3,021)
S4210

>  <Synonyms> (3,021)
N/A

>  <Target> (3,021)
Sodium Channel

>  <Form> (3,021)
Free Base

>  <URL> (3,021)
http://www.selleckchem.com/products/benzocaine.html

>  <CAS Number> (3,021)
94-09-7

>  <ALogP> (3,021)
1.287

>  <HBA_Count> (3,021)
2

>  <HBD_Count> (3,021)
1

>  <Num_RotatableBonds> (3,021)
3

$$$$
ceftazidime pentahydrate.cdx
csChFnd80/05111810222D

 43 41  0  0  0  0  0  0  0  0999 V2000
   10.1565    7.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5861    7.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5739    6.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3577    5.8034    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1490    6.5098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7424    6.5240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7632    7.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3825   10.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701   10.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5950   10.7033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.7986    8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2327    8.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4421    7.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4360    6.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2205    5.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0110    7.8885    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7732    8.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3991    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    7.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0569    5.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    4.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    6.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7715    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0785    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7782    5.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3456   17.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5895   17.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4676    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2237    7.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 18  1  0  0  0  0
  3 12  1  0  0  0  0
  8 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
 25 27  1  0  0  0  0
 23 24  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 23 35  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  6  0  0  0
  6 38  1  1  0  0  0
M  END
>  <Mol_ID> (3,022)
3021

>  <Formula> (3,022)
C22H32N6O12S2

>  <MolWeight> (3,022)
636.65248

>  <Item Name> (3,022)
ceftazidime pentahydrate

>  <Catalog Number> (3,022)
S4314

>  <Synonyms> (3,022)
N/A

>  <Target> (3,022)
Others

>  <Form> (3,022)
Pentahydrate

>  <URL> (3,022)
http://www.selleckchem.com/products/ceftazidime-pentahydrate.html

>  <CAS Number> (3,022)
78439-06-2

>  <ALogP> (3,022)
-1.729

>  <HBA_Count> (3,022)
6

>  <HBD_Count> (3,022)
2

>  <Num_RotatableBonds> (3,022)
9

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/05111810222D

 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
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3937    6.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287    5.0637    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
  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
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
 14 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
 12 29  1  1  0  0  0
M  END
>  <Mol_ID> (3,023)
3022

>  <Formula> (3,023)
C21H28O5

>  <MolWeight> (3,023)
360.44402

>  <Item Name> (3,023)
Prednisolone

>  <Catalog Number> (3,023)
S1737

>  <Synonyms> (3,023)
Decaprednil, Predonine

>  <Target> (3,023)
Glucocorticoid Receptor

>  <Form> (3,023)
Free Base

>  <URL> (3,023)
http://www.selleckchem.com/products/Prednisolone(Hydroretrocortine).html

>  <CAS Number> (3,023)
50-24-8

>  <ALogP> (3,023)
1.26

>  <HBA_Count> (3,023)
2

>  <HBD_Count> (3,023)
2

>  <Num_RotatableBonds> (3,023)
2

$$$$
Terbinafine.cdx
csChFnd80/05111810222D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    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
    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  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
   10.8882    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0938    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3016    5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0945    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3062    6.9854    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
 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
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  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
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (3,024)
3023

>  <Formula> (3,024)
C21H25N

>  <MolWeight> (3,024)
291.4299

>  <Item Name> (3,024)
Terbinafine

>  <Catalog Number> (3,024)
S1725

>  <Synonyms> (3,024)
Lamisil, Terbinex, Corbinal, Zabel

>  <Target> (3,024)
Antifection

>  <Form> (3,024)
Free Base

>  <URL> (3,024)
http://www.selleckchem.com/products/Terbinafine(Lamisil).html

>  <CAS Number> (3,024)
91161-71-6

>  <ALogP> (3,024)
5.335

>  <HBA_Count> (3,024)
0

>  <HBD_Count> (3,024)
0

>  <Num_RotatableBonds> (3,024)
6

$$$$
Sorafenib.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,025)
3024

>  <Formula> (3,025)
C21H16ClF3N4O3

>  <MolWeight> (3,025)
464.8249496

>  <Item Name> (3,025)
Sorafenib

>  <Catalog Number> (3,025)
S7397

>  <Synonyms> (3,025)
BAY 43-9006

>  <Target> (3,025)
Raf

>  <Form> (3,025)
Free Base

>  <URL> (3,025)
http://www.selleckchem.com/products/sorafenib.html

>  <CAS Number> (3,025)
284461-73-0

>  <ALogP> (3,025)
4.175

>  <HBA_Count> (3,025)
4

>  <HBD_Count> (3,025)
3

>  <Num_RotatableBonds> (3,025)
6

$$$$
PF-562271.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,026)
3025

>  <Formula> (3,026)
C21H21ClF3N7O3S

>  <MolWeight> (3,026)
543.9497496

>  <Item Name> (3,026)
PF-562271 HCl

>  <Catalog Number> (3,026)
S7357

>  <Synonyms> (3,026)
N/A

>  <Target> (3,026)
FAK

>  <Form> (3,026)
Hydrochloride

>  <URL> (3,026)
http://www.selleckchem.com/products/pf-562271-hcl.html

>  <ALogP> (3,026)
2.873

>  <HBA_Count> (3,026)
6

>  <HBD_Count> (3,026)
3

>  <Num_RotatableBonds> (3,026)
8

$$$$
Doxycycline hyclate.cdx
csChFnd80/05111810222D

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MMP

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hyclate

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315704-66-6

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$$$$
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$$$$
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>  <Target> (3,030)
Others

>  <Form> (3,030)
Mesylate

>  <URL> (3,030)
http://www.selleckchem.com/products/lomitapide-mesylate.html

>  <CAS Number> (3,030)
202914-84-9

>  <ALogP> (3,030)
7.377

>  <HBA_Count> (3,030)
2

>  <HBD_Count> (3,030)
2

>  <Num_RotatableBonds> (3,030)
12

$$$$
LM-3573.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,031)
3030

>  <Formula> (3,031)
C22H28ClN7O3S

>  <MolWeight> (3,031)
506.02082

>  <Item Name> (3,031)
Dasatinib Monohydrate

>  <Catalog Number> (3,031)
S7782

>  <Synonyms> (3,031)
BMS-354825 Monohydrate

>  <Target> (3,031)
Src

>  <Form> (3,031)
Monohydrate

>  <URL> (3,031)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

>  <CAS Number> (3,031)
863127-77-9

>  <ALogP> (3,031)
3.232

>  <HBA_Count> (3,031)
4

>  <HBD_Count> (3,031)
3

>  <Num_RotatableBonds> (3,031)
7

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,032)
3031

>  <Formula> (3,032)
C24H30ClN7O2

>  <MolWeight> (3,032)
483.9937

>  <Item Name> (3,032)
PD 0332991 (Palbociclib) HCl

>  <Catalog Number> (3,032)
S1116

>  <Synonyms> (3,032)
N/A

>  <Target> (3,032)
CDK

>  <Form> (3,032)
Hydrochloride

>  <URL> (3,032)
http://www.selleckchem.com/products/PD-0332991.html

>  <CAS Number> (3,032)
827022-32-2, 571190-30-2 (free base)

>  <ALogP> (3,032)
3.183

>  <HBA_Count> (3,032)
5

>  <HBD_Count> (3,032)
2

>  <Num_RotatableBonds> (3,032)
5

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,033)
3032

>  <Formula> (3,033)
C25H22N4O4

>  <MolWeight> (3,033)
442.46658

>  <Item Name> (3,033)
Eltrombopag

>  <Catalog Number> (3,033)
S4502

>  <Synonyms> (3,033)
N/A

>  <Target> (3,033)
Thrombin

>  <Form> (3,033)
Free Base

>  <URL> (3,033)
http://www.selleckchem.com/products/eltrombopag.html

>  <CAS Number> (3,033)
496775-61-2

>  <ALogP> (3,033)
4.702

>  <HBA_Count> (3,033)
4

>  <HBD_Count> (3,033)
2

>  <Num_RotatableBonds> (3,033)
5

$$$$
flavopiridol.cdx
csChFnd80/05111810222D

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 28 23  1  0  0  0  0
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M  END
>  <Mol_ID> (3,034)
3033

>  <Formula> (3,034)
C21H20ClNO5

>  <MolWeight> (3,034)
401.8402

>  <Item Name> (3,034)
Flavopiridol

>  <Catalog Number> (3,034)
S1230

>  <Synonyms> (3,034)
Alvocidib

>  <Target> (3,034)
CDK

>  <Form> (3,034)
free base

>  <URL> (3,034)
http://selleckchem.com/products/Flavopiridol.html

>  <CAS Number> (3,034)
146426-40-6

>  <ALogP> (3,034)
3.108

>  <HBA_Count> (3,034)
2

>  <HBD_Count> (3,034)
3

>  <Num_RotatableBonds> (3,034)
2

$$$$
Amikacin sulfate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,035)
3034

>  <Formula> (3,035)
C22H47N5O21S2

>  <MolWeight> (3,035)
781.75948

>  <Item Name> (3,035)
Amikacin disulfate

>  <Catalog Number> (3,035)
S3065

>  <Synonyms> (3,035)
N/A

>  <Target> (3,035)
Antifection

>  <Form> (3,035)
Sulfate

>  <URL> (3,035)
http://www.selleckchem.com/products/amikacin-sulfate.html

>  <CAS Number> (3,035)
39831-55-5

>  <ALogP> (3,035)
-9.64

>  <HBA_Count> (3,035)
5

>  <HBD_Count> (3,035)
13

>  <Num_RotatableBonds> (3,035)
10

$$$$
PJ34.cdx
csChFnd80/05111810222D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,036)
3035

>  <Formula> (3,036)
C17H17N3O2

>  <MolWeight> (3,036)
295.33578

>  <Item Name> (3,036)
PJ34

>  <Catalog Number> (3,036)
S2886

>  <Synonyms> (3,036)
N/A

>  <Target> (3,036)
PARP

>  <Form> (3,036)
Free Base

>  <URL> (3,036)
http://www.selleckchem.com/products/pj34.html

>  <CAS Number> (3,036)
344458-15-7

>  <ALogP> (3,036)
1.429

>  <HBA_Count> (3,036)
2

>  <HBD_Count> (3,036)
2

>  <Num_RotatableBonds> (3,036)
3

$$$$

csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,037)
3036

>  <Formula> (3,037)
C20H19N5Na2O6

>  <MolWeight> (3,037)
471.3743

>  <Item Name> (3,037)
Pemetrexed

>  <Catalog Number> (3,037)
S1135

>  <Synonyms> (3,037)
LY-231514

>  <Target> (3,037)
DHFR, DNA/RNA Synthesis

>  <Form> (3,037)
Disodium salt

>  <URL> (3,037)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

>  <CAS Number> (3,037)
150399-23-8

>  <ALogP> (3,037)
-1.804

>  <HBA_Count> (3,037)
3

>  <HBD_Count> (3,037)
4

>  <Num_RotatableBonds> (3,037)
9

$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,038)
3037

>  <Formula> (3,038)
C9H17NO2

>  <MolWeight> (3,038)
171.23678

>  <Item Name> (3,038)
Gabapentin (Neurontin)

>  <Catalog Number> (3,038)
S2133

>  <Synonyms> (3,038)
Fanatrex, Gabarone, Neurontin

>  <Target> (3,038)
GABA Receptor

>  <Form> (3,038)
Free Base

>  <URL> (3,038)
http://www.selleckchem.com/products/Gabapentin(Neurontin).html

>  <CAS Number> (3,038)
60142-96-3

>  <ALogP> (3,038)
-1.486

>  <HBA_Count> (3,038)
1

>  <HBD_Count> (3,038)
1

>  <Num_RotatableBonds> (3,038)
3

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,039)
3038

>  <Formula> (3,039)
C22H28FNa2O8P

>  <MolWeight> (3,039)
516.4046242

>  <Item Name> (3,039)
Dexamethasone Sodium Phosphate

>  <Catalog Number> (3,039)
S4028

>  <Synonyms> (3,039)
N/A

>  <Target> (3,039)
IL Receptor

>  <Form> (3,039)
Disodium salt

>  <URL> (3,039)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

>  <CAS Number> (3,039)
55203-24-2

>  <ALogP> (3,039)
-0.541

>  <HBA_Count> (3,039)
3

>  <HBD_Count> (3,039)
1

>  <Num_RotatableBonds> (3,039)
4

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,040)
3039

>  <Formula> (3,040)
C32H37NO8

>  <MolWeight> (3,040)
563.63808

>  <Item Name> (3,040)
Tamoxifen

>  <Catalog Number> (3,040)
S1238

>  <Synonyms> (3,040)
10540-29-1

>  <Target> (3,040)
Estrogen/progestogen Receptor

>  <Form> (3,040)
Free Base

>  <URL> (3,040)
http://www.selleckchem.com/products/Nolvadex.html

>  <CAS Number> (3,040)
ICI 46474

>  <ALogP> (3,040)
1.966

>  <HBA_Count> (3,040)
4

>  <HBD_Count> (3,040)
0

>  <Num_RotatableBonds> (3,040)
13

$$$$
Pantoprazole sodium.cdx
csChFnd80/05111810222D

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M  END
>  <Mol_ID> (3,041)
3040

>  <Formula> (3,041)
C16H14F2N3NaO4S

>  <MolWeight> (3,041)
405.3516364

>  <Item Name> (3,041)
Pantoprazole sodium

>  <Catalog Number> (3,041)
S4538

>  <Synonyms> (3,041)
SKF96022 sodium, BY-1023 sodium

>  <Target> (3,041)
Proton Pump

>  <Form> (3,041)
Free Base

>  <URL> (3,041)
http://www.selleckchem.com/products/pantoprazole-sodium.html

>  <CAS Number> (3,041)
138786-67-1

>  <ALogP> (3,041)
2.883

>  <HBA_Count> (3,041)
6

>  <HBD_Count> (3,041)
0

>  <Num_RotatableBonds> (3,041)
7

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/05111810222D

 30 31  0  0  0  0  0  0  0  0999 V2000
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 28 29  1  0  0  0  0
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M  END
>  <Mol_ID> (3,042)
3041

>  <Formula> (3,042)
C20H22N2O7S

>  <MolWeight> (3,042)
434.46288

>  <Item Name> (3,042)
Sivelestat (ONO-5046)

>  <Catalog Number> (3,042)
S8136

>  <Synonyms> (3,042)
ONO5046, LY544349, EI546

>  <Target> (3,042)
Serine Protease

>  <Form> (3,042)
Free Base

>  <URL> (3,042)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

>  <CAS Number> (3,042)
127373-66-4

>  <ALogP> (3,042)
2.321

>  <HBA_Count> (3,042)
6

>  <HBD_Count> (3,042)
2

>  <Num_RotatableBonds> (3,042)
9

$$$$
S4633 Isosorbide Mononitrate.cdx
csChFnd80/05111810222D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.1582    3.3601    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4956    2.9399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8155    2.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5003    5.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    4.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332    1.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    6.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,043)
3042

>  <Formula> (3,043)
C6H9NO6

>  <MolWeight> (3,043)
191.13876

>  <Item Name> (3,043)
Isosorbide Mononitrate

>  <Catalog Number> (3,043)
S4633

>  <Synonyms> (3,043)
Isosorbide-5-mononitrate, Elantan, Monoket, Mononit, Imdur, Corangin

>  <Target> (3,043)
Others

>  <Form> (3,043)
Free Base

>  <URL> (3,043)
http://www.selleckchem.com/products/isosorbide-mononitrate.html

>  <CAS Number> (3,043)
16051-77-7

>  <ALogP> (3,043)
1.003

>  <HBA_Count> (3,043)
3

>  <HBD_Count> (3,043)
1

>  <Num_RotatableBonds> (3,043)
2

$$$$
S4650 Atipamezole.cdx
csChFnd80/05111810222D

 16 18  0  0  0  0  0  0  0  0999 V2000
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    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,044)
3043

>  <Formula> (3,044)
C14H16N2

>  <MolWeight> (3,044)
212.29024

>  <Item Name> (3,044)
Atipamezole

>  <Catalog Number> (3,044)
S4650

>  <Synonyms> (3,044)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (3,044)
Adrenergic Receptor

>  <Form> (3,044)
Free Base

>  <URL> (3,044)
http://www.selleckchem.com/products/atipamezole.html

>  <CAS Number> (3,044)
104054-27-5

>  <ALogP> (3,044)
3.012

>  <HBA_Count> (3,044)
1

>  <HBD_Count> (3,044)
1

>  <Num_RotatableBonds> (3,044)
2

$$$$
S4675 Tiagabine.cdx
csChFnd80/05111810222D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2220    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7912    6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6469    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (3,045)
3044

>  <Formula> (3,045)
C20H25NO2S2

>  <MolWeight> (3,045)
375.548

>  <Item Name> (3,045)
Tiagabine

>  <Catalog Number> (3,045)
S4675

>  <Synonyms> (3,045)
Gabitril, NO050328, NO328, TGB

>  <Target> (3,045)
GABA Receptor

>  <Form> (3,045)
Free Base

>  <URL> (3,045)
http://www.selleckchem.com/products/tiagabine.html

>  <CAS Number> (3,045)
115103-54-3

>  <ALogP> (3,045)
2.252

>  <HBA_Count> (3,045)
1

>  <HBD_Count> (3,045)
0

>  <Num_RotatableBonds> (3,045)
6

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/05111810222D

 26 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (3,046)
3045

>  <Formula> (3,046)
C20H26ClNO2S2

>  <MolWeight> (3,046)
412.00894

>  <Item Name> (3,046)
Tiagabine hydrochloride

>  <Catalog Number> (3,046)
S4661

>  <Synonyms> (3,046)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (3,046)
GABA Receptor

>  <Form> (3,046)
hydrochloride

>  <URL> (3,046)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

>  <CAS Number> (3,046)
145821-59-6

>  <ALogP> (3,046)
2.634

>  <HBA_Count> (3,046)
1

>  <HBD_Count> (3,046)
0

>  <Num_RotatableBonds> (3,046)
6

$$$$
S4668 Procaine.cdx
csChFnd80/05111810222D

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Procaine

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S4668

>  <Synonyms> (3,047)
Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

>  <Target> (3,047)
Sodium Channel

>  <Form> (3,047)
Free Base

>  <URL> (3,047)
http://www.selleckchem.com/products/procaine.html

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59-46-1

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$$$$
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csChFnd80/05111810222D

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3047

>  <Formula> (3,048)
C19H18F5N5O5S

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523.433736

>  <Item Name> (3,048)
Verubecestat (MK-8931) Trifluoroacetat

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S8173

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MK-8931

>  <Target> (3,048)
BACE

>  <Form> (3,048)
Trifluoroacetat

>  <URL> (3,048)
http://www.selleckchem.com/products/verubecestat-mk-8931.html

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1286770-55-5(free base)

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4

$$$$
MK4827.cdx
csChFnd80/05111810222D

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C19H20N4O

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>  <Item Name> (3,049)
MK-4827(Niraparib)

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S2741

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N/A

>  <Target> (3,049)
PARP

>  <Form> (3,049)
Free Base

>  <URL> (3,049)
http://www.selleckchem.com/products/mk-4827.html

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1038915-60-4

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$$$$
S4734 Retigabine 2HCl.cdx
csChFnd80/05111810222D

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3049

>  <Formula> (3,050)
C16H20Cl2FN3O2

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>  <Item Name> (3,050)
Retigabine 2HCl

>  <Catalog Number> (3,050)
S4734

>  <Synonyms> (3,050)
N-(2-amino-4-[fluorobenzylamino]-phenyl) carbamic acid (2HCl), D-23129 2HCl

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Potassium Channel

>  <Form> (3,050)
dihydrochloride

>  <URL> (3,050)
http://www.selleckchem.com/products/retigabine-2hcl.html

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150812-13-8

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$$$$
S3647 Mafenide (Acetate).cdx
csChFnd80/05111810222D

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>  <Formula> (3,051)
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>  <Item Name> (3,051)
Mafenide Acetate

>  <Catalog Number> (3,051)
S3647

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N/A

>  <Target> (3,051)
carbonic anhydrase

>  <Form> (3,051)
acetate

>  <URL> (3,051)
http://www.selleckchem.com/products/mafenide-acetate.html

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13009-99-9

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2

$$$$
