untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C47H55ClF3N5O6S3

>  <MolWeight> (1)
974.6127096

>  <Item Name> (1)
ABT-263 (Navitoclax)

>  <Catalog Number> (1)
S1001

>  <Synonyms> (1)
N/A

>  <Target> (1)
Bcl-2

>  <Form> (1)
Free Base

>  <URL> (1)
http://www.selleckchem.com/products/ABT-263.html

>  <CAS Number> (1)
923564-51-6

$$$$
Molecule
csChFnd80/10191617512D

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>  <Mol_ID> (2)
2

>  <Formula> (2)
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>  <MolWeight> (2)
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>  <Item Name> (2)
ABT-737

>  <Catalog Number> (2)
S1002

>  <Synonyms> (2)
N/A

>  <Target> (2)
Bcl-2

>  <Form> (2)
Free Base

>  <URL> (2)
http://www.selleckchem.com/products/ABT-737.html

>  <CAS Number> (2)
852808-04-9

>  <ALogP> (2)
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>  <HBA_Count> (2)
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>  <HBD_Count> (2)
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>  <Num_RotatableBonds> (2)
16

$$$$
untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (3)
3

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C21H18FN5O

>  <MolWeight> (3)
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>  <Item Name> (3)
Linifanib (ABT-869)

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S1003

>  <Synonyms> (3)
AL-39324

>  <Target> (3)
PDGFR, VEGFR

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Free Base

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796967-16-3

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3

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csChFnd80/10191617512D

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4

>  <Formula> (4)
C13H16N4O

>  <MolWeight> (4)
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S1004

>  <Synonyms> (4)
N/A

>  <Target> (4)
PARP

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Free Base

>  <URL> (4)
http://www.selleckchem.com/products/ABT-888.html

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912444-00-9

>  <ALogP> (4)
0.986

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2

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3

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2

>  <Name> (4)
ABT-888(Veliparib).cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C22H18N4OS

>  <MolWeight> (5)
386.46952

>  <Item Name> (5)
Axitinib

>  <Catalog Number> (5)
S1005

>  <Synonyms> (5)
AG 013736

>  <Target> (5)
VEGFR, PDGFR, c-Kit

>  <Form> (5)
Free Base

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

>  <CAS Number> (5)
319460-85-0

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3

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2

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untitled.cdx

$$$$
untitled.cdx
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>  <Mol_ID> (6)
6

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Saracatinib (AZD0530)

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S1006

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N/A

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Src, Bcr-Abl

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Free Base

>  <URL> (6)
http://www.selleckchem.com/products/AZD0530.html

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379231-04-6

>  <ALogP> (6)
3.814

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7

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1

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>  <Name> (6)
untitled.cdx

$$$$
azd6244.cdx
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VEGFR, PDGFR, FGFR

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Free Base

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http://www.selleckchem.com/products/BIBF1120.html

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656247-17-5

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untitled.cdx
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Proteasome

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$$$$
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csChFnd80/10191617512D

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Src

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$$$$
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Recentin

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MEK

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Free Base

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212631-79-3

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CI1040.cdx

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Dasatinib.cdx
csChFnd80/10191617512D

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Dasatinib.cdx

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405169-16-6

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untitled.cdx
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Gefitinib (Iressa)

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ZD-1839

>  <Target> (15)
EGFR

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Free Base

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

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184475-35-2

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untitled.cdx

$$$$
Imatinib Mesylate.cdx
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PDGFR, c-Kit, Bcr-Abl

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Mesylate

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

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220127-57-1

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Imatinib Mesylate.cdx

$$$$
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M  END
>  <Mol_ID> (17)
17

>  <Formula> (17)
C43H42ClFN4O10S3

>  <MolWeight> (17)
925.4607832

>  <Item Name> (17)
Lapatinib Ditosylate (Tykerb)

>  <Catalog Number> (17)
S1028

>  <Synonyms> (17)
GW-57201

>  <Target> (17)
EGFR, HER2

>  <Form> (17)
Ditosylat

>  <URL> (17)
http://www.selleckchem.com/products/Lapatinib-Ditosylate.html

>  <CAS Number> (17)
388082-77-7

>  <ALogP> (17)
9.339

>  <HBA_Count> (17)
6

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2

>  <Num_RotatableBonds> (17)
13

>  <Name> (17)
Lapatinib Ditosylate.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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  9 18  2  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (18)
18

>  <Formula> (18)
C13H13N3O3

>  <MolWeight> (18)
259.26062

>  <Item Name> (18)
Lenalidomide

>  <Catalog Number> (18)
S1029

>  <Synonyms> (18)
CC-5013

>  <Target> (18)
TNF-alpha

>  <Form> (18)
Free Base

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

>  <CAS Number> (18)
191732-72-6

>  <ALogP> (18)
-0.515

>  <HBA_Count> (18)
3

>  <HBD_Count> (18)
2

>  <Num_RotatableBonds> (18)
1

>  <Name> (18)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0589    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (19)
19

>  <Formula> (19)
C21H23N3O2

>  <MolWeight> (19)
349.42622

>  <Item Name> (19)
Panobinostat

>  <Catalog Number> (19)
S1030

>  <Synonyms> (19)
N/A

>  <Target> (19)
HDAC

>  <Form> (19)
Free Base

>  <URL> (19)
http://www.selleckchem.com/products/LBH-589.html

>  <CAS Number> (19)
404950-80-7

>  <ALogP> (19)
3.194

>  <HBA_Count> (19)
1

>  <HBD_Count> (19)
3

>  <Num_RotatableBonds> (19)
7

>  <Name> (19)
untitled.cdx

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/10191617512D

 38 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (20)
20

>  <Formula> (20)
C22H29N5O9P2

>  <MolWeight> (20)
569.441282

>  <Item Name> (20)
Motesanib Diphosphate

>  <Catalog Number> (20)
S1032

>  <Synonyms> (20)
AMG-706

>  <Target> (20)
VEGFR, PDGFR, c-Kit

>  <Form> (20)
Diphosphate

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

>  <CAS Number> (20)
857876-30-3

>  <ALogP> (20)
1.783

>  <HBA_Count> (20)
3

>  <HBD_Count> (20)
3

>  <Num_RotatableBonds> (20)
5

>  <Name> (20)
Motesanib Diphosphate(AMG-706).cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (21)
21

>  <Formula> (21)
C28H22F3N7O

>  <MolWeight> (21)
529.5157896

>  <Item Name> (21)
Nilotinib (AMN-107)

>  <Catalog Number> (21)
S1033

>  <Synonyms> (21)
Tasigna

>  <Target> (21)
Bcr-Abl

>  <Form> (21)
Free Base

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

>  <CAS Number> (21)
641571-10-0

>  <ALogP> (21)
5.084

>  <HBA_Count> (21)
5

>  <HBD_Count> (21)
2

>  <Num_RotatableBonds> (21)
7

>  <Name> (21)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (22)
22

>  <Formula> (22)
C21H24ClN7O2S

>  <MolWeight> (22)
473.97896

>  <Item Name> (22)
Pazopanib HCl

>  <Catalog Number> (22)
S1035

>  <Synonyms> (22)
GW786034

>  <Target> (22)
VEGFR, PDGFR, c-Kit

>  <Form> (22)
Hydrochloride

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

>  <CAS Number> (22)
635702-64-6

>  <ALogP> (22)
4.123

>  <HBA_Count> (22)
5

>  <HBD_Count> (22)
2

>  <Num_RotatableBonds> (22)
5

>  <Name> (22)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (23)
23

>  <Formula> (23)
C16H14F3IN2O4

>  <MolWeight> (23)
482.1930396

>  <Item Name> (23)
PD0325901

>  <Catalog Number> (23)
S1036

>  <Synonyms> (23)
N/A

>  <Target> (23)
MEK

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/PD-0325901.html

>  <CAS Number> (23)
391210-10-9

>  <ALogP> (23)
2.578

>  <HBA_Count> (23)
2

>  <HBD_Count> (23)
4

>  <Num_RotatableBonds> (23)
7

>  <Name> (23)
untitled.cdx

$$$$
Dimesna.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (24)
24

>  <Formula> (24)
C4H8Na2O6S4

>  <MolWeight> (24)
326.34226

>  <Item Name> (24)
Dimesna

>  <Catalog Number> (24)
S1201

>  <Synonyms> (24)
BNP7787, Tavocept, BioNumerik

>  <Target> (24)
Others

>  <Form> (24)
Free Base

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

>  <CAS Number> (24)
16208-51-8

>  <ALogP> (24)
-4.295

>  <HBA_Count> (24)
0

>  <HBD_Count> (24)
0

>  <Num_RotatableBonds> (24)
7

>  <Name> (24)
Dimesna.cdx

$$$$
1.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (25)
25

>  <Formula> (25)
C19H16N4O3

>  <MolWeight> (25)
348.35534

>  <Item Name> (25)
PI-103

>  <Catalog Number> (25)
S1038

>  <Synonyms> (25)
N/A

>  <Target> (25)
DNA-PK, PI3K, mTOR

>  <Form> (25)
Free Base

>  <URL> (25)
http://www.selleckchem.com/products/PI-103.html

>  <CAS Number> (25)
371935-74-9

>  <ALogP> (25)
2.798

>  <HBA_Count> (25)
5

>  <HBD_Count> (25)
1

>  <Num_RotatableBonds> (25)
2

>  <Name> (25)
1.cdx

$$$$
S7448.cdx
csChFnd80/10191617512D

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;
M  END
>  <Mol_ID> (26)
26

>  <Formula> (26)
C5H6ClNO5RRu

>  <MolWeight> (26)
296.62784

>  <Item Name> (26)
CORM-3

>  <Catalog Number> (26)
S7448

>  <Synonyms> (26)
N/A

>  <Target> (26)
Others

>  <Form> (26)
Free Base

>  <URL> (26)
http://www.selleckchem.com/products/corm-3.html

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

>  <ALogP> (26)
-0.104

>  <HBA_Count> (26)
5

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1

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3

>  <Name> (26)
S7448.cdx

$$$$
RAPAMYCIN.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (27)
27

>  <Formula> (27)
C51H79NO13

>  <MolWeight> (27)
914.17186

>  <Item Name> (27)
Rapamycin (Sirolimus)

>  <Catalog Number> (27)
S1039

>  <Synonyms> (27)
N/A

>  <Target> (27)
mTOR

>  <Form> (27)
Free Base

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

>  <CAS Number> (27)
53123-88-9

>  <ALogP> (27)
6.295

>  <HBA_Count> (27)
10

>  <HBD_Count> (27)
2

>  <Num_RotatableBonds> (27)
6

>  <Name> (27)
RAPAMYCIN.cdx

$$$$

csChFnd80/10191617512D

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>  <Mol_ID> (28)
28

>  <Formula> (28)
C28H24ClF3N4O6S

>  <MolWeight> (28)
637.0265696

>  <Item Name> (28)
Sorafenib (Nexavar)

>  <Catalog Number> (28)
S1040

>  <Synonyms> (28)
Bay 43-9006

>  <Target> (28)
VEGFR, PDGFR, Raf

>  <Form> (28)
Tosylate

>  <URL> (28)
http://www.selleckchem.com/products/Sorafenib-Tosylate.html

>  <CAS Number> (28)
475207-59-1

>  <ALogP> (28)
5.824

>  <HBA_Count> (28)
4

>  <HBD_Count> (28)
3

>  <Num_RotatableBonds> (28)
7

$$$$

csChFnd80/10191617512D

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   16.5883   -5.1778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1397   -3.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9611   -5.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0639   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8853   -4.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9974  -11.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2140  -11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7849  -11.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9974  -13.3757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4265  -11.9733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6389  -11.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8513  -11.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6389   -9.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4265  -13.3733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  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  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
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 31 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
 34 38  1  1  0  0  0
M  END
>  <Mol_ID> (29)
29

>  <Formula> (29)
C26H33FN4O7

>  <MolWeight> (29)
532.5612232

>  <Item Name> (29)
Sunitinib Malate (Sutent)

>  <Catalog Number> (29)
S1042

>  <Synonyms> (29)
SU-11248

>  <Target> (29)
VEGFR, PDGFR, c-Kit, Flt

>  <Form> (29)
Malate

>  <URL> (29)
http://www.selleckchem.com/products/Sunitinib-Malate-(Sutent).html

>  <CAS Number> (29)
341031-54-7

>  <ALogP> (29)
-1.049

>  <HBA_Count> (29)
4

>  <HBD_Count> (29)
4

>  <Num_RotatableBonds> (29)
10

$$$$
Trichostatin A.cdx
csChFnd80/10191617512D

 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> (30)
30

>  <Formula> (30)
C17H22N2O3

>  <MolWeight> (30)
302.36818

>  <Item Name> (30)
Trichostatin A (TSA)

>  <Catalog Number> (30)
S1045

>  <Synonyms> (30)
TSA

>  <Target> (30)
HDAC

>  <Form> (30)
Free Base

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

>  <CAS Number> (30)
58880-19-6

>  <ALogP> (30)
2.772

>  <HBA_Count> (30)
2

>  <HBD_Count> (30)
1

>  <Num_RotatableBonds> (30)
6

>  <Name> (30)
Trichostatin A.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

 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
   12.1075    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    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
    6.0496    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 N   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
    2.4207    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0024    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  3 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
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (31)
31

>  <Formula> (31)
C22H24BrFN4O2

>  <MolWeight> (31)
475.3539632

>  <Item Name> (31)
Vandetanib (Zactima)

>  <Catalog Number> (31)
S1046

>  <Synonyms> (31)
ZD6474

>  <Target> (31)
VEGFR

>  <Form> (31)
Free Base

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

>  <CAS Number> (31)
443913-73-3

>  <ALogP> (31)
5.087

>  <HBA_Count> (31)
4

>  <HBD_Count> (31)
1

>  <Num_RotatableBonds> (31)
6

>  <Name> (31)
untitled.cdx

$$$$
vorinostat.cdx
csChFnd80/10191617512D

 19 19  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
    4.8413    0.7049    0.0000 O   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
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (32)
32

>  <Formula> (32)
C14H20N2O3

>  <MolWeight> (32)
264.3202

>  <Item Name> (32)
Vorinostat (SAHA)

>  <Catalog Number> (32)
S1047

>  <Synonyms> (32)
Zolinza, MK-0683

>  <Target> (32)
HDAC

>  <Form> (32)
Free Base

>  <URL> (32)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

>  <CAS Number> (32)
149647-78-9

>  <ALogP> (32)
2.005

>  <HBA_Count> (32)
2

>  <HBD_Count> (32)
2

>  <Num_RotatableBonds> (32)
8

>  <Name> (32)
vorinostat.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.9377    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5750    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9999    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3626    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4248    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6272    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9895    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8149    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
  3  9  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 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  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
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Aurora Kinase

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Y-27632 2HCl

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S1049

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N/A

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ROCK

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Dihydrochloric

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129830-38-2

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S1052

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HSP

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Free Base

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488832-69-5

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HDAC

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PARP

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c-Kit, PDGFR, FGFR, FAK

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Free Base

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http://www.selleckchem.com/products/Masitinib-(AB1010).html

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790299-79-5

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untitled.cdx

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>  <Mol_ID> (42)
42

>  <Formula> (42)
C23H27N7O3S2

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Pictilisib (GDC-0941)

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S1065

>  <Synonyms> (42)
N/A

>  <Target> (42)
PI3K

>  <Form> (42)
Free Base

>  <URL> (42)
http://www.selleckchem.com/products/GDC-0941.html

>  <CAS Number> (42)
957054-30-7

>  <ALogP> (42)
2.153

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6

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1

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5

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untitled.cdx

$$$$
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43

>  <Formula> (43)
C22H16N4O3

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N/A

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TGF-beta/Smad

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Free Base

>  <URL> (43)
http://www.selleckchem.com/products/SB-431542.html

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301836-41-9

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3.447

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5

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2

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4

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untitled.cdx

$$$$
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>  <Mol_ID> (44)
44

>  <Formula> (44)
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N/A

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HSP

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Free Base

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http://www.selleckchem.com/products/NVP-AUY922.html

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747412-49-3

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>  <Name> (44)
NVP-AUY922 .cdx

$$$$
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p38 MAPK

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M  END
>  <Mol_ID> (49)
49

>  <Formula> (49)
C25H23Cl2N5O

>  <MolWeight> (49)
480.38902

>  <Item Name> (49)
MK-2206 dihydrochloride

>  <Catalog Number> (49)
S1078

>  <Synonyms> (49)
N/A

>  <Target> (49)
Akt

>  <Form> (49)
Dihydrochloride

>  <URL> (49)
http://www.selleckchem.com/products/MK-2206.html

>  <CAS Number> (49)
1032350-13-2

>  <ALogP> (49)
4.183

>  <HBA_Count> (49)
3

>  <HBD_Count> (49)
2

>  <Num_RotatableBonds> (49)
3

$$$$
untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (50)
50

>  <Formula> (50)
C28H30ClN5O4S

>  <MolWeight> (50)
568.0869

>  <Item Name> (50)
SU11274

>  <Catalog Number> (50)
S1080

>  <Synonyms> (50)
PKI-SU11274

>  <Target> (50)
c-Met

>  <Form> (50)
Free Base

>  <URL> (50)
http://www.selleckchem.com/products/SU11274.html

>  <CAS Number> (50)
658084-23-2

>  <ALogP> (50)
3.477

>  <HBA_Count> (50)
4

>  <HBD_Count> (50)
2

>  <Num_RotatableBonds> (50)
5

>  <Name> (50)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (51)
51

>  <Formula> (51)
C19H14Cl2N2O3S

>  <MolWeight> (51)
421.29706

>  <Item Name> (51)
Vismodegib (GDC-0449)

>  <Catalog Number> (51)
S1082

>  <Synonyms> (51)
N/A

>  <Target> (51)
Hedgehog, P-gp

>  <Form> (51)
Free Base

>  <URL> (51)
http://www.selleckchem.com/products/GDC-0449.html

>  <CAS Number> (51)
879085-55-9

>  <ALogP> (51)
4.265

>  <HBA_Count> (51)
4

>  <HBD_Count> (51)
1

>  <Num_RotatableBonds> (51)
4

>  <Name> (51)
untitled.cdx

$$$$
Brivanib.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (52)
52

>  <Formula> (52)
C19H19FN4O3

>  <MolWeight> (52)
370.3775632

>  <Item Name> (52)
Brivanib (BMS-540215)

>  <Catalog Number> (52)
S1084

>  <Synonyms> (52)
N/A

>  <Target> (52)
VEGFR, FGFR

>  <Form> (52)
Free Base

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

>  <CAS Number> (52)
649735-46-6

>  <ALogP> (52)
3.481

>  <HBA_Count> (52)
4

>  <HBD_Count> (52)
2

>  <Num_RotatableBonds> (52)
5

>  <Name> (52)
Brivanib.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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IGF-1R

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untitled.cdx

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c-Met

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M  END
>  <Mol_ID> (61)
61

>  <Formula> (61)
C19H21FN3O5P

>  <MolWeight> (61)
421.3593042

>  <Item Name> (61)
Rucaparib (AG-014699 , PF-01367338)

>  <Catalog Number> (61)
S1098

>  <Synonyms> (61)
AG-014447

>  <Target> (61)
PARP

>  <Form> (61)
Phosphate

>  <URL> (61)
http://www.selleckchem.com/products/AG-014699.html

>  <CAS Number> (61)
459868-92-9

>  <ALogP> (61)
2.49

>  <HBA_Count> (61)
1

>  <HBD_Count> (61)
3

>  <Num_RotatableBonds> (61)
3

$$$$
1.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (62)
62

>  <Formula> (62)
C25H15ClF2N4O2

>  <MolWeight> (62)
476.8620064

>  <Item Name> (62)
MLN8054

>  <Catalog Number> (62)
S1100

>  <Synonyms> (62)
N/A

>  <Target> (62)
Aurora Kinase

>  <Form> (62)
Free Base

>  <URL> (62)
http://www.selleckchem.com/products/MLN8054.html

>  <CAS Number> (62)
869363-13-3

>  <ALogP> (62)
6.192

>  <HBA_Count> (62)
4

>  <HBD_Count> (62)
1

>  <Num_RotatableBonds> (62)
4

>  <Name> (62)
1.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (63)
63

>  <Formula> (63)
C20H17Cl3N4

>  <MolWeight> (63)
419.73478

>  <Item Name> (63)
Vatalanib dihydrochloride (PTK787)

>  <Catalog Number> (63)
S1101

>  <Synonyms> (63)
ZK222584

>  <Target> (63)
VEGFR, c-Kit, Flt

>  <Form> (63)
Dihydrochloride

>  <URL> (63)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

>  <CAS Number> (63)
212141-51-0

>  <ALogP> (63)
5.469

>  <HBA_Count> (63)
3

>  <HBD_Count> (63)
1

>  <Num_RotatableBonds> (63)
4

>  <Name> (63)
untitled.cdx

$$$$
zm447439.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (64)
64

>  <Formula> (64)
C29H31N5O4

>  <MolWeight> (64)
513.58754

>  <Item Name> (64)
ZM-447439

>  <Catalog Number> (64)
S1103

>  <Synonyms> (64)
N/A

>  <Target> (64)
Aurora Kinase

>  <Form> (64)
Free Base

>  <URL> (64)
http://www.selleckchem.com/products/ZM-447439.html

>  <CAS Number> (64)
331771-20-1

>  <ALogP> (64)
4.118

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c-Met

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Free Base

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http://www.selleckchem.com/products/JNJ-38877605.html

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943540-75-8

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untitled.cdx

$$$$
Everolimus.cdx
csChFnd80/10191617512D

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Everolimus (RAD001)

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S1120

>  <Synonyms> (77)
Certican, Zortress, Afinitor

>  <Target> (77)
mTOR

>  <Form> (77)
Free Base

>  <URL> (77)
http://www.selleckchem.com/products/Everolimus(RAD001).html

>  <CAS Number> (77)
159351-69-6

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6.164

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2

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>  <Name> (77)
Everolimus.cdx

$$$$
TW 37.cdx
csChFnd80/10191617512D

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TW 37.cdx

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Sirtuin

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M  END
>  <Mol_ID> (87)
87

>  <Formula> (87)
C19H18F3N3O6

>  <MolWeight> (87)
441.3579296

>  <Item Name> (87)
Andarine (GTX-007)

>  <Catalog Number> (87)
S1140

>  <Synonyms> (87)
GTX-007

>  <Target> (87)
Androgen Receptor

>  <Form> (87)
Free Base

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

>  <CAS Number> (87)
401900-40-1

>  <ALogP> (87)
2.314

>  <HBA_Count> (87)
3

>  <HBD_Count> (87)
2

>  <Num_RotatableBonds> (87)
8

>  <Name> (87)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (88)
88

>  <Formula> (88)
C31H43N3O8

>  <MolWeight> (88)
585.68842

>  <Item Name> (88)
17-AAG (Tanespimycin)

>  <Catalog Number> (88)
S1141

>  <Synonyms> (88)
N/A

>  <Target> (88)
HSP

>  <Form> (88)
Free Base

>  <URL> (88)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

>  <CAS Number> (88)
75747-14-7

>  <ALogP> (88)
2.524

>  <HBA_Count> (88)
7

>  <HBD_Count> (88)
4

>  <Num_RotatableBonds> (88)
7

>  <Name> (88)
untitled.cdx

$$$$

csChFnd80/10191617512D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (89)
89

>  <Formula> (89)
C22H24FN5O4

>  <MolWeight> (89)
441.4554632

>  <Item Name> (89)
Brivanib alaninate (BMS-582664)

>  <Catalog Number> (89)
S1138

>  <Synonyms> (89)
N/A

>  <Target> (89)
VEGFR, FGFR

>  <Form> (89)
Alaninate

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

>  <CAS Number> (89)
649735-63-7

>  <ALogP> (89)
3.383

>  <HBA_Count> (89)
6

>  <HBD_Count> (89)
2

>  <Num_RotatableBonds> (89)
8

$$$$
17-DMAG.cdx
csChFnd80/10191617512D

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JAK, EGFR

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133550-30-8

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CFTR

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$$$$
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AZD1152

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Aurora Kinase

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untitled.cdx

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Docetaxel.cdx
csChFnd80/10191617512D

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>  <Name> (95)
Docetaxel.cdx

$$$$
Paclitaxel.cdx
csChFnd80/10191617512D

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>  <Name> (96)
Paclitaxel.cdx

$$$$
untitled.cdx
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Raf

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CDK

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untitled.cdx

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Aurora Kinase

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SNS-314 Mesylate.cdx

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101

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C15H22FN3O6

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Capecitabine (Xeloda)

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S1156

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Captabin

>  <Target> (101)
DNA/RNA Synthesis

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Free Base

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http://www.selleckchem.com/products/Capecitabine(Xeloda).html

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154361-50-9

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0.82

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5

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3

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7

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Capecitabine.cdx

$$$$
abt-751.cdx
csChFnd80/10191617512D

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>  <Formula> (102)
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ABT-751

>  <Catalog Number> (102)
S1165

>  <Synonyms> (102)
N/A

>  <Target> (102)
Microtubule Associated

>  <Form> (102)
Free Base

>  <URL> (102)
http://www.selleckchem.com/products/ABT-751.html

>  <CAS Number> (102)
141430-65-1

>  <ALogP> (102)
2.997

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4

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3

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6

>  <Name> (102)
abt-751.cdx

$$$$
CP-724,714.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (103)
103

>  <Formula> (103)
C27H27N5O3

>  <MolWeight> (103)
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CP-724714

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S1167

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N/A

>  <Target> (103)
EGFR, HER2

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Free Base

>  <URL> (103)
http://www.selleckchem.com/products/CP-724714.html

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537705-08-1

>  <ALogP> (103)
3.987

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6

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2

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>  <Name> (103)
CP-724,714.cdx

$$$$
TGX-221.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (104)
104

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PI3K

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Free Base

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663619-89-4

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2.373

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3

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>  <Name> (104)
TGX-221.cdx

$$$$
WZ3146.cdx
csChFnd80/10191617512D

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  2  3  1  0  0  0  0
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M  END
>  <Mol_ID> (114)
114

>  <Formula> (114)
C14H11F3N2OS

>  <MolWeight> (114)
312.3101496

>  <Item Name> (114)
XAV-939

>  <Catalog Number> (114)
S1180

>  <Synonyms> (114)
N/A

>  <Target> (114)
Wnt/beta-catenin

>  <Form> (114)
Free Base

>  <URL> (114)
http://www.selleckchem.com/products/XAV-939.html

>  <CAS Number> (114)
284028-89-3

>  <ALogP> (114)
3.676

>  <HBA_Count> (114)
2

>  <HBD_Count> (114)
1

>  <Num_RotatableBonds> (114)
2

>  <Name> (114)
XAV-939.cdx

$$$$
ENMD-2076.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (115)
115

>  <Formula> (115)
C21H25N7

>  <MolWeight> (115)
375.4701

>  <Item Name> (115)
ENMD-2076

>  <Catalog Number> (115)
S1181

>  <Synonyms> (115)
N/A

>  <Target> (115)
Flt, Aurora Kinase, VEGFR

>  <Form> (115)
Tartaric Acid

>  <URL> (115)
http://www.selleckchem.com/products/ENMD-2076.html

>  <CAS Number> (115)
934353-76-1

>  <ALogP> (115)
4.015

>  <HBA_Count> (115)
3

>  <HBD_Count> (115)
2

>  <Num_RotatableBonds> (115)
5

>  <Name> (115)
ENMD-2076.cdx

$$$$
Danoprevir (RG7227,ITMN-191,RO5190591).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (116)
116

>  <Formula> (116)
C35H46FN5O9S

>  <MolWeight> (116)
731.8312432

>  <Item Name> (116)
Danoprevir

>  <Catalog Number> (116)
S1183

>  <Synonyms> (116)
RG7227, ITMN-191, RO5190591

>  <Target> (116)
Proteasome, HCV Protease

>  <Form> (116)
Free Base

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

>  <CAS Number> (116)
850876-88-9, 916881-67-9, 1001913-18-3, 1225266-12-5

>  <ALogP> (116)
2.922

>  <HBA_Count> (116)
9

>  <HBD_Count> (116)
3

>  <Num_RotatableBonds> (116)
8

>  <Name> (116)
Danoprevir (RG7227,ITMN-191,RO5190591).cdx

$$$$
Ritonavir.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (117)
117

>  <Formula> (117)
C37H48N6O5S2

>  <MolWeight> (117)
720.94422

>  <Item Name> (117)
Ritonavir

>  <Catalog Number> (117)
S1185

>  <Synonyms> (117)
Norvir, Norvir Softgel

>  <Target> (117)
HIV Protease

>  <Form> (117)
Free Base

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

>  <CAS Number> (117)
155213-67-5

>  <ALogP> (117)
4.978

>  <HBA_Count> (117)
6

>  <HBD_Count> (117)
4

>  <Num_RotatableBonds> (117)
18

>  <Name> (117)
Ritonavir.cdx

$$$$
Ostarine(MK-2866).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (118)
118

>  <Formula> (118)
C19H14F3N3O3

>  <MolWeight> (118)
389.3279696

>  <Item Name> (118)
Ostarine (MK-2866)

>  <Catalog Number> (118)
S1174

>  <Synonyms> (118)
GTx-024, MK-2866

>  <Target> (118)
Androgen Receptor

>  <Form> (118)
Free Base

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

>  <CAS Number> (118)
841205-47-8

>  <ALogP> (118)
3.057

>  <HBA_Count> (118)
2

>  <HBD_Count> (118)
1

>  <Num_RotatableBonds> (118)
6

>  <Name> (118)
Ostarine(MK-2866).cdx

$$$$
BIBR1532.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (119)
119

>  <Formula> (119)
C21H17NO3

>  <MolWeight> (119)
331.36458

>  <Item Name> (119)
BIBR1532

>  <Catalog Number> (119)
S1186

>  <Synonyms> (119)
N/A

>  <Target> (119)
Telomerase

>  <Form> (119)
Free Base

>  <URL> (119)
http://www.selleckchem.com/products/BIBR1532.html

>  <CAS Number> (119)
321674-73-1

>  <ALogP> (119)
4.067

>  <HBA_Count> (119)
2

>  <HBD_Count> (119)
1

>  <Num_RotatableBonds> (119)
4

>  <Name> (119)
BIBR1532.cdx

$$$$
Anastrozole.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (120)
120

>  <Formula> (120)
C17H19N5

>  <MolWeight> (120)
293.36626

>  <Item Name> (120)
Anastrozole

>  <Catalog Number> (120)
S1188

>  <Synonyms> (120)
Arimidex

>  <Target> (120)
Aromatase

>  <Form> (120)
Free Base

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

>  <CAS Number> (120)
120511-73-1

>  <ALogP> (120)
2.965

>  <HBA_Count> (120)
2

>  <HBD_Count> (120)
0

>  <Num_RotatableBonds> (120)
4

>  <Name> (120)
Anastrozole.cdx

$$$$
Aprepitant.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (121)
121

>  <Formula> (121)
C23H21F7N4O3

>  <MolWeight> (121)
534.4266624

>  <Item Name> (121)
Aprepitant (MK-0869)

>  <Catalog Number> (121)
S1189

>  <Synonyms> (121)
MK-0869, MK-869, L-754030, Emend

>  <Target> (121)
Substance P

>  <Form> (121)
Free Base

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

>  <CAS Number> (121)
170729-80-3

>  <ALogP> (121)
4.635

>  <HBA_Count> (121)
4

>  <HBD_Count> (121)
2

>  <Num_RotatableBonds> (121)
8

>  <Name> (121)
Aprepitant.cdx

$$$$
bicalutamide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (122)
122

>  <Formula> (122)
C18H14F4N2O4S

>  <MolWeight> (122)
430.3733728

>  <Item Name> (122)
Bicalutamide (Casodex)

>  <Catalog Number> (122)
S1190

>  <Synonyms> (122)
N/A

>  <Target> (122)
Androgen Receptor, P450

>  <Form> (122)
Free Base

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

>  <CAS Number> (122)
90357-06-5

>  <ALogP> (122)
2.926

>  <HBA_Count> (122)
3

>  <HBD_Count> (122)
1

>  <Num_RotatableBonds> (122)
6

>  <Name> (122)
bicalutamide.cdx

$$$$
Fulvestrant.cdx
csChFnd80/10191617512D

 44 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (123)
123

>  <Formula> (123)
C32H47F5O3S

>  <MolWeight> (123)
606.770796

>  <Item Name> (123)
Fulvestrant (Faslodex)

>  <Catalog Number> (123)
S1191

>  <Synonyms> (123)
N/A

>  <Target> (123)
Estrogen/progestogen Receptor

>  <Form> (123)
Free Base

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

>  <CAS Number> (123)
129453-61-8

>  <ALogP> (123)
8.437

>  <HBA_Count> (123)
1

>  <HBD_Count> (123)
2

>  <Num_RotatableBonds> (123)
15

>  <Name> (123)
Fulvestrant.cdx

$$$$
Raltitrexed.cdx
csChFnd80/10191617512D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (124)
124

>  <Formula> (124)
C21H22N4O6S

>  <MolWeight> (124)
458.48758

>  <Item Name> (124)
Raltitrexed (Tomudex)

>  <Catalog Number> (124)
S1192

>  <Synonyms> (124)
N/A

>  <Target> (124)
DNA/RNA Synthesis

>  <Form> (124)
Free Base

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

>  <CAS Number> (124)
112887-68-0

>  <ALogP> (124)
1.528

>  <HBA_Count> (124)
5

>  <HBD_Count> (124)
2

>  <Num_RotatableBonds> (124)
9

>  <Name> (124)
Raltitrexed.cdx

$$$$
S119401 CUDC-101.cdx
csChFnd80/10191617512D

 32 34  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (125)
125

>  <Formula> (125)
C24H26N4O4

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CUDC-101

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S1194

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N/A

>  <Target> (125)
HDAC, EGFR, HER2

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Free Base

>  <URL> (125)
http://www.selleckchem.com/products/CUDC-101.html

>  <CAS Number> (125)
1012054-59-9

>  <ALogP> (125)
5.376

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5

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S119401 CUDC-101.cdx

$$$$
Exemestane.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (126)
126

>  <Formula> (126)
C20H24O2

>  <MolWeight> (126)
296.40336

>  <Item Name> (126)
Exemestane

>  <Catalog Number> (126)
S1196

>  <Synonyms> (126)
Aromasin

>  <Target> (126)
Aromatase

>  <Form> (126)
Free Base

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

>  <CAS Number> (126)
107868-30-4

>  <ALogP> (126)
3.606

>  <HBA_Count> (126)
2

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0

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Exemestane.cdx

$$$$
Irinotecan.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (127)
127

>  <Formula> (127)
C33H38N4O6

>  <MolWeight> (127)
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>  <Item Name> (127)
Irinotecan

>  <Catalog Number> (127)
S1198

>  <Synonyms> (127)
Camptosar, Campto

>  <Target> (127)
Topoisomerase

>  <Form> (127)
Free Base

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

>  <CAS Number> (127)
97682-44-5

>  <ALogP> (127)
3.686

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6

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0

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Irinotecan.cdx

$$$$
Cladribine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (128)
128

>  <Formula> (128)
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Cladribine

>  <Catalog Number> (128)
S1199

>  <Synonyms> (128)
Leustatin

>  <Target> (128)
DNA/RNA Synthesis

>  <Form> (128)
Free Base

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

>  <CAS Number> (128)
4291-63-8

>  <ALogP> (128)
-0.259

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>  <Name> (128)
Cladribine.cdx

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/10191617512D

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    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (129)
129

>  <Formula> (129)
C8H12N4O4

>  <MolWeight> (129)
228.20528

>  <Item Name> (129)
Decitabine

>  <Catalog Number> (129)
S1200

>  <Synonyms> (129)
Dacogen

>  <Target> (129)
DNA/RNA Synthesis

>  <Form> (129)
Free Base

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

>  <CAS Number> (129)
2353-33-5

>  <ALogP> (129)
-1.093

>  <HBA_Count> (129)
4

>  <HBD_Count> (129)
3

>  <Num_RotatableBonds> (129)
2

>  <Name> (129)
decitabine (2¡ä-deoxy-5-azacytidine).cdx

$$$$
Dutasteride.cdx
csChFnd80/10191617512D

 41 45  0  0  0  0  0  0  0  0999 V2000
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    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (130)
130

>  <Formula> (130)
C27H30F6N2O2

>  <MolWeight> (130)
528.5297192

>  <Item Name> (130)
Dutasteride

>  <Catalog Number> (130)
S1202

>  <Synonyms> (130)
Avodart

>  <Target> (130)
5-alpha Reductase

>  <Form> (130)
Free Base

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

>  <CAS Number> (130)
164656-23-9

>  <ALogP> (130)
5.703

>  <HBA_Count> (130)
2

>  <HBD_Count> (130)
2

>  <Num_RotatableBonds> (130)
4

>  <Name> (130)
Dutasteride.cdx

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/10191617512D

 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
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 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  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 23 16  1  0  0  0  0
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M  END
>  <Mol_ID> (131)
131

>  <Formula> (131)
C16H15BrClN5O4S

>  <MolWeight> (131)
488.7434

>  <Item Name> (131)
PIK-75

>  <Catalog Number> (131)
S1205

>  <Synonyms> (131)
N/A

>  <Target> (131)
PI3K, DNA-PK

>  <Form> (131)
Hydrochloride

>  <URL> (131)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

>  <CAS Number> (131)
372196-77-5

>  <ALogP> (131)
3.272

>  <HBA_Count> (131)
4

>  <HBD_Count> (131)
0

>  <Num_RotatableBonds> (131)
5

>  <Name> (131)
PIK-75 Hydrochloride.cdx

$$$$
AV-951.cdx
csChFnd80/10191617512D

 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
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    4.6322    0.0000 O   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
    6.9927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6247    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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 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  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 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
 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
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 25 26  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 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> (132)
132

>  <Formula> (132)
C22H19ClN4O5

>  <MolWeight> (132)
454.86306

>  <Item Name> (132)
Tivozanib (AV-951)

>  <Catalog Number> (132)
S1207

>  <Synonyms> (132)
N/A

>  <Target> (132)
VEGFR, c-Kit, PDGFR

>  <Form> (132)
Free Base

>  <URL> (132)
http://www.selleckchem.com/products/AV-951.html

>  <CAS Number> (132)
475108-18-0

>  <ALogP> (132)
4.039

>  <HBA_Count> (132)
7

>  <HBD_Count> (132)
2

>  <Num_RotatableBonds> (132)
6

>  <Name> (132)
AV-951.cdx

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (133)
133

>  <Formula> (133)
C27H30ClNO11

>  <MolWeight> (133)
579.9802

>  <Item Name> (133)
Doxorubicin (Adriamycin)

>  <Catalog Number> (133)
S1208

>  <Synonyms> (133)
N/A

>  <Target> (133)
Topoisomerase

>  <Form> (133)
Hydrochloride

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

>  <CAS Number> (133)
25316-40-9

>  <ALogP> (133)
0.338

>  <HBA_Count> (133)
6

>  <HBD_Count> (133)
5

>  <Num_RotatableBonds> (133)
5

>  <Name> (133)
Adriamycin (Doxorubicin Hydrochloride).cdx

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (134)
134

>  <Formula> (134)
C4H3FN2O2

>  <MolWeight> (134)
130.0772232

>  <Item Name> (134)
Adrucil (Fluorouracil)

>  <Catalog Number> (134)
S1209

>  <Synonyms> (134)
5-FU, Carac, Efudex, Fluoroplex

>  <Target> (134)
DNA/RNA Synthesis

>  <Form> (134)
Free Base

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

>  <CAS Number> (134)
51-21-8

>  <ALogP> (134)
-1.102

>  <HBA_Count> (134)
2

>  <HBD_Count> (134)
2

>  <Num_RotatableBonds> (134)
0

>  <Name> (134)
Adrucil (Fluorouracil).cdx

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (135)
135

>  <Formula> (135)
C20H22N8O5

>  <MolWeight> (135)
454.43928

>  <Item Name> (135)
Abitrexate (Methotrexate)

>  <Catalog Number> (135)
S1210

>  <Synonyms> (135)
Methotrexate, Rheumatrex, Trexall

>  <Target> (135)
DHFR

>  <Form> (135)
Free Base

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

>  <CAS Number> (135)
59-05-2

>  <ALogP> (135)
0.114

>  <HBA_Count> (135)
7

>  <HBD_Count> (135)
3

>  <Num_RotatableBonds> (135)
9

>  <Name> (135)
Abitrexate (Methotrexate).cdx

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/10191617512D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (136)
136

>  <Formula> (136)
C16H22Cl3N3O2

>  <MolWeight> (136)
394.72378

>  <Item Name> (136)
Bendamustine HCL

>  <Catalog Number> (136)
S1212

>  <Synonyms> (136)
Ribomustin, Treanda, SDX-105

>  <Target> (136)
Others

>  <Form> (136)
Hydrochloride

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

>  <CAS Number> (136)
3543-75-7

>  <ALogP> (136)
3.988

>  <HBA_Count> (136)
2

>  <HBD_Count> (136)
0

>  <Num_RotatableBonds> (136)
9

>  <Name> (136)
Bendamustine Hydrochloride.cdx

$$$$
Arranon (Nelarabine).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (137)
137

>  <Formula> (137)
C11H15N5O5

>  <MolWeight> (137)
297.2673

>  <Item Name> (137)
Nelarabine (Arranon)

>  <Catalog Number> (137)
S1213

>  <Synonyms> (137)
Arranon

>  <Target> (137)
DNA/RNA Synthesis

>  <Form> (137)
Free Base

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

>  <CAS Number> (137)
121032-29-9

>  <ALogP> (137)
-1.376

>  <HBA_Count> (137)
5

>  <HBD_Count> (137)
4

>  <Num_RotatableBonds> (137)
3

>  <Name> (137)
Arranon (Nelarabine).cdx

$$$$
Bleomycin sulfate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (138)
138

>  <Formula> (138)
C55H85N17O25S4

>  <MolWeight> (138)
1512.6223

>  <Item Name> (138)
Bleomycin sulfate

>  <Catalog Number> (138)
S1214

>  <Synonyms> (138)
Blenoxane

>  <Target> (138)
DNA/RNA Synthesis

>  <Form> (138)
Sulfate

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

>  <CAS Number> (138)
9041-93-4

>  <ALogP> (138)
-10.534

>  <HBA_Count> (138)
18

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20

>  <Num_RotatableBonds> (138)
36

>  <Name> (138)
Bleomycin sulfate.cdx

$$$$
Clofarabine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (139)
139

>  <Formula> (139)
C10H11ClFN5O3

>  <MolWeight> (139)
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Clofarabine

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>  <Synonyms> (139)
Clolar, Evoltra

>  <Target> (139)
DNA/RNA Synthesis

>  <Form> (139)
Free Base

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

>  <CAS Number> (139)
123318-82-1

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-0.085

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4

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3

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2

>  <Name> (139)
Clofarabine.cdx

$$$$
OSI-930.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (140)
140

>  <Formula> (140)
C22H16F3N3O2S

>  <MolWeight> (140)
443.4415496

>  <Item Name> (140)
OSI-930

>  <Catalog Number> (140)
S1220

>  <Synonyms> (140)
N/A

>  <Target> (140)
c-Kit, VEGFR

>  <Form> (140)
Free Base

>  <URL> (140)
http://www.selleckchem.com/products/OSI-930.html

>  <CAS Number> (140)
728033-96-3

>  <ALogP> (140)
6.266

>  <HBA_Count> (140)
3

>  <HBD_Count> (140)
2

>  <Num_RotatableBonds> (140)
7

>  <Name> (140)
OSI-930.cdx

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (141)
141

>  <Formula> (141)
C11H17ClN4O4

>  <MolWeight> (141)
304.73008

>  <Item Name> (141)
Dexrazoxane Hydrochloride

>  <Catalog Number> (141)
S1222

>  <Synonyms> (141)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (141)
Others

>  <Form> (141)
Hydrochloride

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

>  <CAS Number> (141)
149003-01-0

>  <ALogP> (141)
-1.722

>  <HBA_Count> (141)
4

>  <HBD_Count> (141)
2

>  <Num_RotatableBonds> (141)
3

>  <Name> (141)
Dexrazoxane Hydrochloride.cdx

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (142)
142

>  <Formula> (142)
C27H30ClNO11

>  <MolWeight> (142)
579.9802

>  <Item Name> (142)
Epirubicin Hydrochloride

>  <Catalog Number> (142)
S1223

>  <Synonyms> (142)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (142)
Topoisomerase

>  <Form> (142)
Hydrochloride

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

>  <CAS Number> (142)
56390-09-1

>  <ALogP> (142)
0.338

>  <HBA_Count> (142)
6

>  <HBD_Count> (142)
5

>  <Num_RotatableBonds> (142)
5

>  <Name> (142)
Ellence (Epirubicin Hydrochloride).cdx

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (143)
143

>  <Formula> (143)
C8H14N2O4Pt

>  <MolWeight> (143)
397.28576

>  <Item Name> (143)
Oxaliplatin (Eloxatin)

>  <Catalog Number> (143)
S1224

>  <Synonyms> (143)
Eloxatin

>  <Target> (143)
DNA/RNA Synthesis

>  <Form> (143)
Free Base

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

>  <CAS Number> (143)
61825-94-3

>  <ALogP> (143)
-3.423

>  <HBA_Count> (143)
0

>  <HBD_Count> (143)
2

>  <Num_RotatableBonds> (143)
1

>  <Name> (143)
Eloxatin (Oxaliplatin).cdx

$$$$
Etoposide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (144)
144

>  <Formula> (144)
C29H32O13

>  <MolWeight> (144)
588.55658

>  <Item Name> (144)
Etoposide (VP-16)
Etoposide

>  <Catalog Number> (144)
S1225

>  <Synonyms> (144)
Vepesid

>  <Target> (144)
Topoisomerase

>  <Form> (144)
Free Base

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

>  <CAS Number> (144)
33419-42-0

>  <ALogP> (144)
0.935

>  <HBA_Count> (144)
10

>  <HBD_Count> (144)
3

>  <Num_RotatableBonds> (144)
5

>  <Name> (144)
Etoposide.cdx

$$$$
KU-0063794.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (145)
145

>  <Formula> (145)
C25H31N5O4

>  <MolWeight> (145)
465.54474

>  <Item Name> (145)
Ku-0063794

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S1226

>  <Synonyms> (145)
N/A

>  <Target> (145)
mTOR

>  <Form> (145)
Free Base

>  <URL> (145)
http://www.selleckchem.com/products/KU-0063794.html

>  <CAS Number> (145)
938440-64-3

>  <ALogP> (145)
3.274

>  <HBA_Count> (145)
6

>  <HBD_Count> (145)
1

>  <Num_RotatableBonds> (145)
5

>  <Name> (145)
KU-0063794.cdx

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (146)
146

>  <Formula> (146)
C28H28ClNO4S

>  <MolWeight> (146)
510.04422

>  <Item Name> (146)
Evista (Raloxifene Hydrochloride)

>  <Catalog Number> (146)
S1227

>  <Synonyms> (146)
Raloxifene Hydrochloride, keoxifene

>  <Target> (146)
Estrogen/progestogen Receptor

>  <Form> (146)
Hydrochloride

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

>  <CAS Number> (146)
82640-04-8

>  <ALogP> (146)
6.843

>  <HBA_Count> (146)
2

>  <HBD_Count> (146)
2

>  <Num_RotatableBonds> (146)
7

>  <Name> (146)
Evista (Raloxifene Hydrochloride).cdx

$$$$
Idarubicin Hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (147)
147

>  <Formula> (147)
C26H28ClNO9

>  <MolWeight> (147)
533.95482

>  <Item Name> (147)
Idarubicin HCl

>  <Catalog Number> (147)
S1228

>  <Synonyms> (147)
Idamycin, Zavedos, 4-demethoxydaunorubicin

>  <Target> (147)
Topoisomerase

>  <Form> (147)
Hydrochloride

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

>  <CAS Number> (147)
57852-57-0

>  <ALogP> (147)
1.026

>  <HBA_Count> (147)
5

>  <HBD_Count> (147)
4

>  <Num_RotatableBonds> (147)
3

>  <Name> (147)
Idarubicin Hydrochloride.cdx

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/10191617512D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (148)
148

>  <Formula> (148)
C10H13FN5O7P

>  <MolWeight> (148)
365.2116842

>  <Item Name> (148)
Fludarabine Phosphate (Fludara)

>  <Catalog Number> (148)
S1229

>  <Synonyms> (148)
N/A

>  <Target> (148)
DNA/RNA Synthesis

>  <Form> (148)
Phosphate

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

>  <CAS Number> (148)
75607-67-9

>  <ALogP> (148)
-1.384

>  <HBA_Count> (148)
5

>  <HBD_Count> (148)
3

>  <Num_RotatableBonds> (148)
4

>  <Name> (148)
Fludara (Fludarabine Phosphate).cdx

$$$$
Topotecan.cdx
csChFnd80/10191617512D

 32 35  0  0  0  0  0  0  0  0999 V2000
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 29 30  1  0  0  0  0
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M  END
>  <Mol_ID> (149)
149

>  <Formula> (149)
C23H24ClN3O5

>  <MolWeight> (149)
457.90676

>  <Item Name> (149)
Topotecan HCl

>  <Catalog Number> (149)
S1231

>  <Synonyms> (149)
Hycamtin, NSC 609699

>  <Target> (149)
Topoisomerase

>  <Form> (149)
Hydrochloride

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

>  <CAS Number> (149)
119413-54-6

>  <ALogP> (149)
1.959

>  <HBA_Count> (149)
4

>  <HBD_Count> (149)
1

>  <Num_RotatableBonds> (149)
3

>  <Name> (149)
Topotecan.cdx

$$$$
2-Methoxyestradiol.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (150)
150

>  <Formula> (150)
C19H26O3

>  <MolWeight> (150)
302.40794

>  <Item Name> (150)
2-Methoxyestradiol

>  <Catalog Number> (150)
S1233

>  <Synonyms> (150)
2-ME2

>  <Target> (150)
HIF

>  <Form> (150)
Free Base

>  <URL> (150)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

>  <CAS Number> (150)
362-07-2

>  <ALogP> (150)
3.821

>  <HBA_Count> (150)
1

>  <HBD_Count> (150)
2

>  <Num_RotatableBonds> (150)
1

>  <Name> (150)
2-Methoxyestradiol.cdx

$$$$
Letrozole.cdx
csChFnd80/10191617512D

 22 24  0  0  0  0  0  0  0  0999 V2000
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C17H11N5

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Letrozole

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Femara, Piroxicam

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Aromatase

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Free Base

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112809-51-5

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csChFnd80/10191617512D

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152

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C6H6N6O2

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S1237

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Methazolastone, Temodar, Temodal

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Others

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Free Base

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Methazolastone (Temozolomide).cdx

$$$$
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csChFnd80/10191617512D

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153

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C15H17NO2

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243.30098

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Agomelatine

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S1243

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Valdoxan, Melitor, Thymanax

>  <Target> (153)
5-HT Receptor

>  <Form> (153)
Free Base

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

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138112-76-2

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Agomelatine.cdx

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csChFnd80/10191617512D

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154

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C23H21N5O3S

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Amuvatinib (MP-470)

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S1244

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N/A

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c-Met, c-Kit, PDGFR, Flt, c-RET

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csChFnd80/10191617512D

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155

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C12H9F3N2O2

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Leflunomide

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S1247

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Arava

>  <Target> (155)
Others

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Free Base

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

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75706-12-6

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leflunomide.cdx

$$$$
JNJ-7706621.cdx
csChFnd80/10191617512D

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Free Base

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http://www.selleckchem.com/products/JNJ-7706621.html

>  <CAS Number> (156)
443797-96-4

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JNJ-7706621.cdx

$$$$
MDV3100.cdx
csChFnd80/10191617512D

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Androgen Receptor, P450

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MDV3100.cdx

$$$$
Dienogest.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (158)
158

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C20H25NO2

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311.418

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Dienogest

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S1251

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Natazia

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Estrogen/progestogen Receptor

>  <Form> (158)
Free Base

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

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65928-58-7

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>  <Name> (158)
Dienogest.cdx

$$$$
nepafenac.cdx
csChFnd80/10191617512D

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Others

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Free Base

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78281-72-8

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nepafenac.cdx

$$$$
Posaconazole.cdx
csChFnd80/10191617512D

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 49 50  1  0  0  0  0
 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (160)
160

>  <Formula> (160)
C37H42F2N8O4

>  <MolWeight> (160)
700.7773864

>  <Item Name> (160)
Posaconazole

>  <Catalog Number> (160)
S1257

>  <Synonyms> (160)
Noxafil

>  <Target> (160)
Others

>  <Form> (160)
Free Base

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

>  <CAS Number> (160)
171228-49-2

>  <ALogP> (160)
5.096

>  <HBA_Count> (160)
6

>  <HBD_Count> (160)
1

>  <Num_RotatableBonds> (160)
12

>  <Name> (160)
Posaconazole.cdx

$$$$
prasugrel.cdx
csChFnd80/10191617512D

 26 29  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
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 10 12  1  0  0  0  0
  1 10  1  0  0  0  0
 13 14  1  0  0  0  0
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 20 22  1  0  0  0  0
  2 18  1  0  0  0  0
  1 26  2  0  0  0  0
M  END
>  <Mol_ID> (161)
161

>  <Formula> (161)
C20H20FNO3S

>  <MolWeight> (161)
373.4411032

>  <Item Name> (161)
Prasugrel (Effient)

>  <Catalog Number> (161)
S1258

>  <Synonyms> (161)
Effient, Efient, Prasita

>  <Target> (161)
P2 Receptor

>  <Form> (161)
Free Base

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

>  <CAS Number> (161)
150322-43-3

>  <ALogP> (161)
3.801

>  <HBA_Count> (161)
3

>  <HBD_Count> (161)
0

>  <Num_RotatableBonds> (161)
6

>  <Name> (161)
prasugrel.cdx

$$$$
Ramelteon.cdx
csChFnd80/10191617512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.0404    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1889    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    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
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  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (162)
162

>  <Formula> (162)
C16H21NO2

>  <MolWeight> (162)
259.34344

>  <Item Name> (162)
Ramelteon (TAK-375)

>  <Catalog Number> (162)
S1259

>  <Synonyms> (162)
Rozerem, TAK-375

>  <Target> (162)
Others

>  <Form> (162)
Free Base

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

>  <CAS Number> (162)
196597-26-9

>  <ALogP> (162)
2.826

>  <HBA_Count> (162)
2

>  <HBD_Count> (162)
1

>  <Num_RotatableBonds> (162)
4

>  <Name> (162)
Ramelteon.cdx

$$$$
s4261.cdx
csChFnd80/10191617512D

 26 30  0  0  0  0  0  0  0  0999 V2000
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 10  1  1  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (163)
163

>  <Formula> (163)
C18H18ClMnN2O4

>  <MolWeight> (163)
416.737569

>  <Item Name> (163)
EUK 134

>  <Catalog Number> (163)
S4261

>  <Synonyms> (163)
N/A

>  <Target> (163)
Beta Amyloid

>  <Form> (163)
Free Base

>  <URL> (163)
http://www.selleckchem.com/products/euk-134.html

>  <CAS Number> (163)
81065-76-1

>  <ALogP> (163)
3.526

>  <HBA_Count> (163)
4

>  <HBD_Count> (163)
0

>  <Num_RotatableBonds> (163)
2

>  <Name> (163)
s4261.cdx

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/10191617512D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (164)
164

>  <Formula> (164)
C22H23ClF3N

>  <MolWeight> (164)
393.8729296

>  <Item Name> (164)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Catalog Number> (164)
S1260

>  <Synonyms> (164)
Mimpara, Sensipar

>  <Target> (164)
CaSR

>  <Form> (164)
Hydrochloride

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

>  <CAS Number> (164)
364782-34-3

>  <ALogP> (164)
6.338

>  <HBA_Count> (164)
0

>  <HBD_Count> (164)
1

>  <Num_RotatableBonds> (164)
7

>  <Name> (164)
Cinacalcet Hydrochloride.cdx

$$$$
Celecoxib.cdx
csChFnd80/10191617512D

 26 28  0  0  0  0  0  0  0  0999 V2000
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COX

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Free Base

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Celecoxib.cdx

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N/A

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Gamma-secretase

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BMS-708163.cdx

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PD173074.cdx
csChFnd80/10191617512D

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167

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FGFR, VEGFR

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Free Base

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PD173074.cdx

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WYE-354.cdx
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mTOR

>  <Form> (168)
Free Base

>  <URL> (168)
http://www.selleckchem.com/products/WYE-354.html

>  <CAS Number> (168)
1062169-56-5

>  <ALogP> (168)
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>  <Name> (168)
WYE-354.cdx

$$$$
PLX-4032.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (169)
169

>  <Formula> (169)
C23H18ClF2N3O3S

>  <MolWeight> (169)
489.9221264

>  <Item Name> (169)
Vemurafenib (PLX4032)

>  <Catalog Number> (169)
S1267

>  <Synonyms> (169)
RG7204

>  <Target> (169)
Raf

>  <Form> (169)
Free Base

>  <URL> (169)
http://www.selleckchem.com/products/PLX-4032.html

>  <CAS Number> (169)
918504-65-1

>  <ALogP> (169)
4.953

>  <HBA_Count> (169)
4

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7

>  <Name> (169)
PLX-4032.cdx

$$$$
Adapalene.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (170)
170

>  <Formula> (170)
C28H28O3

>  <MolWeight> (170)
412.52012

>  <Item Name> (170)
Adapalene

>  <Catalog Number> (170)
S1276

>  <Synonyms> (170)
Differin

>  <Target> (170)
Others

>  <Form> (170)
Free Base

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

>  <CAS Number> (170)
106685-40-9

>  <ALogP> (170)
6.279

>  <HBA_Count> (170)
2

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0

>  <Num_RotatableBonds> (170)
4

>  <Name> (170)
Adapalene.cdx

$$$$
Altretamine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (171)
171

>  <Formula> (171)
C9H18N6

>  <MolWeight> (171)
210.27942

>  <Item Name> (171)
Altretamine (Hexalen)

>  <Catalog Number> (171)
S1278

>  <Synonyms> (171)
Hexalen

>  <Target> (171)
Others

>  <Form> (171)
Free Base

>  <URL> (171)
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>  <CAS Number> (171)
645-05-6

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1.995

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3

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0

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3

>  <Name> (171)
Altretamine.cdx

$$$$
Amisulpride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (172)
172

>  <Formula> (172)
C17H27N3O4S

>  <MolWeight> (172)
369.47898

>  <Item Name> (172)
Amisulpride

>  <Catalog Number> (172)
S1280

>  <Synonyms> (172)
Solian

>  <Target> (172)
Dopamine Receptor

>  <Form> (172)
Free Base

>  <URL> (172)
http://www.selleckchem.com/products/Amisulpride.html

>  <CAS Number> (172)
71675-85-9

>  <ALogP> (172)
1.127

>  <HBA_Count> (172)
4

>  <HBD_Count> (172)
2

>  <Num_RotatableBonds> (172)
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>  <Name> (172)
Amisulpride.cdx

$$$$
Aniracetam.cdx
csChFnd80/10191617512D

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 15  8  1  0  0  0  0
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M  END
>  <Mol_ID> (173)
173

>  <Formula> (173)
C12H13NO3

>  <MolWeight> (173)
219.23652

>  <Item Name> (173)
Aniracetam

>  <Catalog Number> (173)
S1281

>  <Synonyms> (173)
Draganon, Sarpul, Ampamet

>  <Target> (173)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (173)
Free Base

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

>  <CAS Number> (173)
72432-10-1

>  <ALogP> (173)
1.267

>  <HBA_Count> (173)
3

>  <HBD_Count> (173)
0

>  <Num_RotatableBonds> (173)
2

>  <Name> (173)
Aniracetam.cdx

$$$$
Asenapine maleate.cdx
csChFnd80/10191617512D

 30 32  0  0  0  0  0  0  0  0999 V2000
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (174)
174

>  <Formula> (174)
C21H20ClNO5

>  <MolWeight> (174)
401.8402

>  <Item Name> (174)
Asenapine maleate

>  <Catalog Number> (174)
S1283

>  <Synonyms> (174)
Saphris

>  <Target> (174)
Adrenergic Receptor, 5-HT Receptor

>  <Form> (174)
Maleate

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

>  <CAS Number> (174)
65576-45-6, 135883-08-8 (Maleic acid)

>  <ALogP> (174)
0.883

>  <HBA_Count> (174)
3

>  <HBD_Count> (174)
0

>  <Num_RotatableBonds> (174)
2

>  <Name> (174)
Asenapine maleate.cdx

$$$$
Benazepril hydrochloride.cdx
csChFnd80/10191617512D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.2370    3.6864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (175)
175

>  <Formula> (175)
C24H29ClN2O5

>  <MolWeight> (175)
460.95046

>  <Item Name> (175)
Benazepril hydrochloride

>  <Catalog Number> (175)
S1284

>  <Synonyms> (175)
Lotensin

>  <Target> (175)
RAAS

>  <Form> (175)
Hydrochloride

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

>  <CAS Number> (175)
86541-74-4

>  <ALogP> (175)
1.003

>  <HBA_Count> (175)
4

>  <HBD_Count> (175)
1

>  <Num_RotatableBonds> (175)
10

>  <Name> (175)
Benazepril hydrochloride.cdx

$$$$
Budesonide.cdx
csChFnd80/10191617512D

 35 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (176)
176

>  <Formula> (176)
C25H34O6

>  <MolWeight> (176)
430.53386

>  <Item Name> (176)
Budesonide

>  <Catalog Number> (176)
S1286

>  <Synonyms> (176)
Rhinocort, Pulmicort , Entocort, Symbicort, Noex. Entocort EC

>  <Target> (176)
Others

>  <Form> (176)
Free Base

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

>  <CAS Number> (176)
51333-22-3

>  <ALogP> (176)
2.198

>  <HBA_Count> (176)
4

>  <HBD_Count> (176)
2

>  <Num_RotatableBonds> (176)
4

>  <Name> (176)
Budesonide.cdx

$$$$
Bumetanide.cdx
csChFnd80/10191617512D

 25 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (177)
177

>  <Formula> (177)
C17H20N2O5S

>  <MolWeight> (177)
364.4161

>  <Item Name> (177)
Bumetanide

>  <Catalog Number> (177)
S1287

>  <Synonyms> (177)
Bumex

>  <Target> (177)
Others

>  <Form> (177)
Free Base

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

>  <CAS Number> (177)
28395-03-1

>  <ALogP> (177)
2.862

>  <HBA_Count> (177)
4

>  <HBD_Count> (177)
2

>  <Num_RotatableBonds> (177)
8

>  <Name> (177)
Bumetanide.cdx

$$$$
Carmofur.cdx
csChFnd80/10191617512D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (178)
178

>  <Formula> (178)
C11H16FN3O3

>  <MolWeight> (178)
257.2614432

>  <Item Name> (178)
Carmofur

>  <Catalog Number> (178)
S1289

>  <Synonyms> (178)
HCFU

>  <Target> (178)
Antimetabolites

>  <Form> (178)
Free Base

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

>  <CAS Number> (178)
61422-45-5

>  <ALogP> (178)
1.125

>  <HBA_Count> (178)
3

>  <HBD_Count> (178)
2

>  <Num_RotatableBonds> (178)
5

>  <Name> (178)
Carmofur.cdx

$$$$
Celastrol.cdx
csChFnd80/10191617512D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (179)
179

>  <Formula> (179)
C29H38O4

>  <MolWeight> (179)
450.60962

>  <Item Name> (179)
Celastrol

>  <Catalog Number> (179)
S1290

>  <Synonyms> (179)
N/A

>  <Target> (179)
Others

>  <Form> (179)
Free Base

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

>  <CAS Number> (179)
34157-83-0

>  <ALogP> (179)
5.475

>  <HBA_Count> (179)
2

>  <HBD_Count> (179)
1

>  <Num_RotatableBonds> (179)
1

>  <Name> (179)
Celastrol.cdx

$$$$
CETIRIZINE DI HCL.cdx
csChFnd80/10191617512D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (180)
180

>  <Formula> (180)
C21H27Cl3N2O3

>  <MolWeight> (180)
461.80968

>  <Item Name> (180)
Cetirizine Dihydrochloride

>  <Catalog Number> (180)
S1291

>  <Synonyms> (180)
Zyrtec, Reactine

>  <Target> (180)
Histamine Receptor

>  <Form> (180)
Hydrochloride

>  <URL> (180)
http://www.selleckchem.com/products/Cetirizine-di-hcl.html

>  <CAS Number> (180)
83881-52-1

>  <ALogP> (180)
1.217

>  <HBA_Count> (180)
2

>  <HBD_Count> (180)
0

>  <Num_RotatableBonds> (180)
8

>  <Name> (180)
CETIRIZINE DI HCL.cdx

$$$$
Cilnidipine.cdx
csChFnd80/10191617512D

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  8  9  2  0  0  0  0
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M  END
>  <Mol_ID> (181)
181

>  <Formula> (181)
C27H28N2O7

>  <MolWeight> (181)
492.52042

>  <Item Name> (181)
Cilnidipine

>  <Catalog Number> (181)
S1293

>  <Synonyms> (181)
FRC 8653

>  <Target> (181)
Calcium Channel

>  <Form> (181)
Free Base

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

>  <CAS Number> (181)
132203-70-4

>  <ALogP> (181)
3.686

>  <HBA_Count> (181)
5

>  <HBD_Count> (181)
1

>  <Num_RotatableBonds> (181)
12

>  <Name> (181)
Cilnidipine.cdx

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (182)
182

>  <Formula> (182)
C18H20O2

>  <MolWeight> (182)
268.3502

>  <Item Name> (182)
Diethylstilbestrol (Stilbestrol)

>  <Catalog Number> (182)
S1859

>  <Synonyms> (182)
diethylstilboestrol, DES, Stilbestrol, Agostilben

>  <Target> (182)
Others

>  <Form> (182)
Free Base

>  <URL> (182)
http://www.selleckchem.com/products/Diethylstilbestrol(Stilbestrol).html

>  <CAS Number> (182)
56-53-1

>  <ALogP> (182)
5.137

>  <HBA_Count> (182)
0

>  <HBD_Count> (182)
2

>  <Num_RotatableBonds> (182)
4

>  <Name> (182)
DIETHYLSTILBESTROL (diethylstilbestrol).cdx

$$$$
Diltiazem HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (183)
183

>  <Formula> (183)
C22H27ClN2O4S

>  <MolWeight> (183)
450.97878

>  <Item Name> (183)
Diltiazem HCl (Tiazac)

>  <Catalog Number> (183)
S1865

>  <Synonyms> (183)
Cardizem

>  <Target> (183)
Others

>  <Form> (183)
Hydrochloric

>  <URL> (183)
http://www.selleckchem.com/products/Diltiazem-HCl(Tiazac).html

>  <CAS Number> (183)
33286-22-5

>  <ALogP> (183)
3.475

>  <HBA_Count> (183)
4

>  <HBD_Count> (183)
0

>  <Num_RotatableBonds> (183)
7

>  <Name> (183)
Diltiazem HCl.cdx

$$$$
Diphenhydramine hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (184)
184

>  <Formula> (184)
C17H22ClNO

>  <MolWeight> (184)
291.81568

>  <Item Name> (184)
Diphenhydramine HCl (Benadryl)

>  <Catalog Number> (184)
S1866

>  <Synonyms> (184)
Dimedrol

>  <Target> (184)
Others

>  <Form> (184)
Hydrochloride

>  <URL> (184)
http://www.selleckchem.com/products/Diphenhydramine-hydrochloride(Benadryl).html

>  <CAS Number> (184)
147-24-0

>  <ALogP> (184)
3.766

>  <HBA_Count> (184)
1

>  <HBD_Count> (184)
0

>  <Num_RotatableBonds> (184)
6

>  <Name> (184)
Diphenhydramine hydrochloride.cdx

$$$$
Dapoxetine hydrochloride.cdx
csChFnd80/10191617512D

 24 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (185)
185

>  <Formula> (185)
C21H24ClNO

>  <MolWeight> (185)
341.87436

>  <Item Name> (185)
Dapoxetine hydrochloride (Priligy)

>  <Catalog Number> (185)
S1869

>  <Synonyms> (185)
Priligy, LY-210448 hydrochloride

>  <Target> (185)
5-HT Receptor

>  <Form> (185)
Hydrochloride

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

>  <CAS Number> (185)
129938-20-1

>  <ALogP> (185)
4.917

>  <HBA_Count> (185)
1

>  <HBD_Count> (185)
0

>  <Num_RotatableBonds> (185)
6

>  <Name> (185)
Dapoxetine hydrochloride.cdx

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (186)
186

>  <Formula> (186)
C10H8Cl3N3O

>  <MolWeight> (186)
292.54902

>  <Item Name> (186)
Anagrelide hydrochloride

>  <Catalog Number> (186)
S3172

>  <Synonyms> (186)
N/A

>  <Target> (186)
PDE

>  <Form> (186)
Hydrochloride

>  <URL> (186)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

>  <CAS Number> (186)
58579-51-4

>  <ALogP> (186)
2.347

>  <HBA_Count> (186)
2

>  <HBD_Count> (186)
1

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0

>  <Name> (186)
Anagrelide hydrochloride.cdx

$$$$
Antipyrine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (187)
187

>  <Formula> (187)
C11H12N2O

>  <MolWeight> (187)
188.22578

>  <Item Name> (187)
Antipyrine

>  <Catalog Number> (187)
S3173

>  <Synonyms> (187)
N/A

>  <Target> (187)
Others

>  <Form> (187)
Free Base

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

>  <CAS Number> (187)
60-80-0

>  <ALogP> (187)
1.218

>  <HBA_Count> (187)
1

>  <HBD_Count> (187)
0

>  <Num_RotatableBonds> (187)
1

>  <Name> (187)
Antipyrine.cdx

$$$$
Felodipine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (188)
188

>  <Formula> (188)
C18H19Cl2NO4

>  <MolWeight> (188)
384.25376

>  <Item Name> (188)
Felodipine (Plendil)

>  <Catalog Number> (188)
S1885

>  <Synonyms> (188)
Renedil, Feloday

>  <Target> (188)
NULL

>  <Form> (188)
Free Base

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

>  <CAS Number> (188)
72509-76-3

>  <ALogP> (188)
3.549

>  <HBA_Count> (188)
4

>  <HBD_Count> (188)
1

>  <Num_RotatableBonds> (188)
6

>  <Name> (188)
Felodipine.cdx

$$$$
Deflazacort.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (189)
189

>  <Formula> (189)
C25H31NO6

>  <MolWeight> (189)
441.51674

>  <Item Name> (189)
Deflazacort (Calcort)

>  <Catalog Number> (189)
S1888

>  <Synonyms> (189)
Cortax, Decortil, Deflanil

>  <Target> (189)
Others

>  <Form> (189)
Free Base

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

>  <CAS Number> (189)
14484-47-0

>  <ALogP> (189)
1.67

>  <HBA_Count> (189)
6

>  <HBD_Count> (189)
1

>  <Num_RotatableBonds> (189)
4

>  <Name> (189)
Deflazacort.cdx

$$$$
Nizatidine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (190)
190

>  <Formula> (190)
C12H21N5O2S2

>  <MolWeight> (190)
331.45744

>  <Item Name> (190)
Nizatidine

>  <Catalog Number> (190)
S1890

>  <Synonyms> (190)
Axid

>  <Target> (190)
Others

>  <Form> (190)
Free Base

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

>  <CAS Number> (190)
76963-41-2

>  <ALogP> (190)
0.643

>  <HBA_Count> (190)
1

>  <HBD_Count> (190)
2

>  <Num_RotatableBonds> (190)
10

>  <Name> (190)
Nizatidine.cdx

$$$$
Dyclonine hydrochloride.cdx
csChFnd80/10191617512D

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 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (191)
191

>  <Formula> (191)
C18H28ClNO2

>  <MolWeight> (191)
325.87342

>  <Item Name> (191)
Dyclonine hydrochloride

>  <Catalog Number> (191)
S2041

>  <Synonyms> (191)
N/A

>  <Target> (191)
Others

>  <Form> (191)
Hydrochloride

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

>  <CAS Number> (191)
536-43-6

>  <ALogP> (191)
4.435

>  <HBA_Count> (191)
2

>  <HBD_Count> (191)
0

>  <Num_RotatableBonds> (191)
8

>  <Name> (191)
Dyclonine hydrochloride.cdx

$$$$
CARBILEV (carbidopa).cdx
csChFnd80/10191617512D

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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (192)
192

>  <Formula> (192)
C10H14N2O4

>  <MolWeight> (192)
226.22916

>  <Item Name> (192)
Carbidopa

>  <Catalog Number> (192)
S1891

>  <Synonyms> (192)
Lodosyn

>  <Form> (192)
Free Base

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

>  <CAS Number> (192)
28860-95-9

>  <ALogP> (192)
0.364

>  <HBA_Count> (192)
1

>  <HBD_Count> (192)
4

>  <Num_RotatableBonds> (192)
4

>  <Name> (192)
CARBILEV (carbidopa).cdx

$$$$
VALSARTAN (valsartan).cdx
csChFnd80/10191617512D

 33 35  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1806    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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M  END
>  <Mol_ID> (193)
193

>  <Formula> (193)
C24H29N5O3

>  <MolWeight> (193)
435.51876

>  <Item Name> (193)
Valsartan (Diovan)

>  <Catalog Number> (193)
S1894

>  <Synonyms> (193)
N/A

>  <Target> (193)
RAAS

>  <Form> (193)
Free Base

>  <URL> (193)
http://www.selleckchem.com/products/Valsartan(Diovan).html

>  <CAS Number> (193)
137862-53-4

>  <ALogP> (193)
4.538

>  <HBA_Count> (193)
5

>  <HBD_Count> (193)
1

>  <Num_RotatableBonds> (193)
10

>  <Name> (193)
VALSARTAN (valsartan).cdx

$$$$

csChFnd80/10191617512D

 36 39  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (194)
194

>  <Formula> (194)
C24H40N8O4

>  <MolWeight> (194)
504.6256

>  <Item Name> (194)
Dipyridamole (Persantine)

>  <Catalog Number> (194)
S1895

>  <Synonyms> (194)
Permole

>  <Target> (194)
Others

>  <Form> (194)
Free Base

>  <URL> (194)
http://www.selleckchem.com/products/Dipyridamole(Permole,-Persantine).html

>  <CAS Number> (194)
58-32-2

>  <ALogP> (194)
2.483

>  <HBA_Count> (194)
4

>  <HBD_Count> (194)
4

>  <Num_RotatableBonds> (194)
12

$$$$
Hydroxyurea.cdx
csChFnd80/10191617512D

  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
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  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (195)
195

>  <Formula> (195)
CH4N2O2

>  <MolWeight> (195)
76.05466

>  <Item Name> (195)
Hydroxyurea (Cytodrox)

>  <Catalog Number> (195)
S1896

>  <Synonyms> (195)
Hydrea, Biosupressin

>  <Target> (195)
Others

>  <Form> (195)
Free Base

>  <URL> (195)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

>  <CAS Number> (195)
127-07-1

>  <ALogP> (195)
-1.03

>  <HBA_Count> (195)
1

>  <HBD_Count> (195)
2

>  <Num_RotatableBonds> (195)
0

>  <Name> (195)
Hydroxyurea.cdx

$$$$
IOSAT (potassium iodide).cdx
csChFnd80/10191617512D

  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> (196)
196

>  <Formula> (196)
IK

>  <MolWeight> (196)
166.00277

>  <Item Name> (196)
Potassium iodide

>  <Catalog Number> (196)
S1897

>  <Synonyms> (196)
N/A

>  <Target> (196)
Others

>  <Form> (196)
Inorganic salt

>  <URL> (196)
http://www.selleckchem.com/products/Potassium-iodide.html

>  <CAS Number> (196)
7681-11-0

>  <ALogP> (196)
-3.113

>  <HBA_Count> (196)
0

>  <HBD_Count> (196)
0

>  <Num_RotatableBonds> (196)
0

>  <Name> (196)
IOSAT (potassium iodide).cdx

$$$$
Tropisetron hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (197)
197

>  <Formula> (197)
C17H21ClN2O2

>  <MolWeight> (197)
320.81384

>  <Item Name> (197)
Tropisetron HCl

>  <Catalog Number> (197)
S1898

>  <Synonyms> (197)
Navoban

>  <Target> (197)
Others

>  <Form> (197)
Hydrochloride

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

>  <CAS Number> (197)
105826-92-4

>  <ALogP> (197)
2.366

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3

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0

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3

>  <Name> (197)
Tropisetron hydrochloride.cdx

$$$$
Nicotinamide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (198)
198

>  <Formula> (198)
C6H6N2O

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>  <Item Name> (198)
Nicotinamide (Niacinamide)

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S1899

>  <Synonyms> (198)
Niacinamide, Nicotinic acid amide

>  <Target> (198)
NULL

>  <Form> (198)
Free Base

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

>  <CAS Number> (198)
98-92-0

>  <ALogP> (198)
-0.319

>  <HBA_Count> (198)
2

>  <HBD_Count> (198)
1

>  <Num_RotatableBonds> (198)
1

>  <Name> (198)
Nicotinamide.cdx

$$$$
Vitamin B12.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (199)
199

>  <Formula> (199)
C63H88CoN14O14P

>  <MolWeight> (199)
1355.365181

>  <Item Name> (199)
Vitamin B12

>  <Catalog Number> (199)
S1902

>  <Synonyms> (199)
Cobalamin, vitamin B-12, Cyanocobalamin

>  <Target> (199)
Others

>  <Form> (199)
Free Base

>  <URL> (199)
http://www.selleckchem.com/products/Vitamin-B12.html

>  <CAS Number> (199)
68-19-9

>  <ALogP> (199)
-1.129

>  <HBA_Count> (199)
14

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9

>  <Num_RotatableBonds> (199)
26

>  <Name> (199)
Vitamin B12.cdx

$$$$
ARTHROTEC (diclofenac sodium).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (200)
200

>  <Formula> (200)
C14H10Cl2NNaO2

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318.13047

>  <Item Name> (200)
Diclofenac

>  <Catalog Number> (200)
S1903

>  <Synonyms> (200)
Voltaren, Solaraze, Ecofenac

>  <Target> (200)
COX

>  <Form> (200)
Sodium Salt

>  <URL> (200)
http://www.selleckchem.com/products/Diclofenac-sodium.html

>  <CAS Number> (200)
15307-79-6

>  <ALogP> (200)
2.899

>  <HBA_Count> (200)
0

>  <HBD_Count> (200)
1

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4

>  <Name> (200)
ARTHROTEC (diclofenac sodium).cdx

$$$$
FLAGYL (metronidazole).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (201)
201

>  <Formula> (201)
C6H9N3O3

>  <MolWeight> (201)
171.15396

>  <Item Name> (201)
Metronidazole (Flagyl)

>  <Catalog Number> (201)
S1907

>  <Synonyms> (201)
Nidagyl, Mepagyl, Anagiardil, Bayer 5360, NSC 50364, NSC69587

>  <Target> (201)
Others

>  <Form> (201)
Free Base

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

>  <CAS Number> (201)
443-48-1

>  <ALogP> (201)
-0.337

>  <HBA_Count> (201)
1

>  <HBD_Count> (201)
1

>  <Num_RotatableBonds> (201)
3

>  <Name> (201)
FLAGYL (metronidazole).cdx

$$$$
Flutamide .cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (202)
202

>  <Formula> (202)
C11H11F3N2O3

>  <MolWeight> (202)
276.2118496

>  <Item Name> (202)
Flutamide (Eulexin)

>  <Catalog Number> (202)
S1908

>  <Synonyms> (202)
Flutamin, Drogenil

>  <Target> (202)
P450

>  <Form> (202)
Free Base

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

>  <CAS Number> (202)
13311-84-7

>  <ALogP> (202)
2.916

>  <HBA_Count> (202)
1

>  <HBD_Count> (202)
1

>  <Num_RotatableBonds> (202)
4

>  <Name> (202)
Flutamide .cdx

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (203)
203

>  <Formula> (203)
C24H25FNNaO4

>  <MolWeight> (203)
433.4477732

>  <Item Name> (203)
Fluvastatin sodium (Lescol)

>  <Catalog Number> (203)
S1909

>  <Synonyms> (203)
Vastin

>  <Target> (203)
HMG-CoA Reductase

>  <Form> (203)
Sodium

>  <URL> (203)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

>  <CAS Number> (203)
93957-55-2

>  <ALogP> (203)
2.77

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0

>  <HBD_Count> (203)
2

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8

>  <Name> (203)
FLUVASTATIN SODIUM.cdx

$$$$
GANTANOL (sulfamethoxazole).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (204)
204

>  <Formula> (204)
C10H11N3O3S

>  <MolWeight> (204)
253.27764

>  <Item Name> (204)
Sulfamethoxazole

>  <Catalog Number> (204)
S1915

>  <Synonyms> (204)
Gantanol

>  <Target> (204)
Others

>  <Form> (204)
Free Base

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

>  <CAS Number> (204)
723-46-6

>  <ALogP> (204)
0.709

>  <HBA_Count> (204)
4

>  <HBD_Count> (204)
2

>  <Num_RotatableBonds> (204)
3

>  <Name> (204)
GANTANOL (sulfamethoxazole).cdx

$$$$
GANTRISIN (sulfisoxazole).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (205)
205

>  <Formula> (205)
C11H13N3O3S

>  <MolWeight> (205)
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>  <Item Name> (205)
Sulfisoxazole

>  <Catalog Number> (205)
S1916

>  <Synonyms> (205)
Sulfafurazole, Gantrisin Pediatric

>  <Target> (205)
Others

>  <Form> (205)
Free Base

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

>  <CAS Number> (205)
127-69-5

>  <ALogP> (205)
0.918

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>  <Name> (205)
GANTRISIN (sulfisoxazole).cdx

$$$$

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   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6412   -2.7999    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> (206)
206

>  <Formula> (206)
C25H30ClN3

>  <MolWeight> (206)
407.9788

>  <Item Name> (206)
Crystal violet

>  <Catalog Number> (206)
S1917

>  <Synonyms> (206)
Gentian violet, Hexamethyl pararosaniline chloride

>  <Target> (206)
Others

>  <Form> (206)
Chlorate

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

>  <CAS Number> (206)
548-62-9

>  <ALogP> (206)
2.25

>  <HBA_Count> (206)
0

>  <HBD_Count> (206)
0

>  <Num_RotatableBonds> (206)
4

$$$$
HALDOL (haloperidol).cdx
csChFnd80/10191617512D

 26 28  0  0  0  0  0  0  0  0999 V2000
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    2.4207    2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  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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 21 22  1  0  0  0  0
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 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (207)
207

>  <Formula> (207)
C21H23ClFNO2

>  <MolWeight> (207)
375.8642232

>  <Item Name> (207)
Haloperidol (Haldol)

>  <Catalog Number> (207)
S1920

>  <Synonyms> (207)
Aloperidin, Bioperidolo, Brotopon, Dozic, Duraperidol, Einalon S

>  <Target> (207)
Others

>  <Form> (207)
Free Base

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

>  <CAS Number> (207)
52-86-8

>  <ALogP> (207)
3.887

>  <HBA_Count> (207)
1

>  <HBD_Count> (207)
0

>  <Num_RotatableBonds> (207)
6

>  <Name> (207)
HALDOL (haloperidol).cdx

$$$$
HEDULIN (phenindione).cdx
csChFnd80/10191617512D

 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
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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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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  7 11  2  0  0  0  0
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 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (208)
208

>  <Formula> (208)
C15H10O2

>  <MolWeight> (208)
222.2387

>  <Item Name> (208)
Phenindione (Rectadione)

>  <Catalog Number> (208)
S1921

>  <Synonyms> (208)
Dindevan, Rectadione

>  <Target> (208)
Others

>  <Form> (208)
Free Base

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

>  <CAS Number> (208)
83-12-5

>  <ALogP> (208)
2.819

>  <HBA_Count> (208)
2

>  <HBD_Count> (208)
0

>  <Num_RotatableBonds> (208)
1

>  <Name> (208)
HEDULIN (phenindione).cdx

$$$$
Irsogladine.cdx
csChFnd80/10191617512D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (209)
209

>  <Formula> (209)
C9H7Cl2N5

>  <MolWeight> (209)
256.09138

>  <Item Name> (209)
Irsogladine

>  <Catalog Number> (209)
S1929

>  <Synonyms> (209)
N/A

>  <Target> (209)
Others

>  <Form> (209)
Free Base

>  <URL> (209)
http://www.selleckchem.com/products/Irsogladine-maleate.html

>  <CAS Number> (209)
57381-26-7

>  <ALogP> (209)
2.443

>  <HBA_Count> (209)
3

>  <HBD_Count> (209)
2

>  <Num_RotatableBonds> (209)
1

>  <Name> (209)
Irsogladine.cdx

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/10191617512D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (210)
210

>  <Formula> (210)
C21H27FO6

>  <MolWeight> (210)
394.4338832

>  <Item Name> (210)
Triamcinolone (Aristocort)

>  <Catalog Number> (210)
S1933

>  <Synonyms> (210)
Kenacort, Tri-Nasal, Triaderm, Azmacort, Trilone, Volon A, Tristoject, Fougera, Tricortone

>  <Target> (210)
Others

>  <Form> (210)
Free Base

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

>  <CAS Number> (210)
124-94-7

>  <ALogP> (210)
0.422

>  <HBA_Count> (210)
2

>  <HBD_Count> (210)
3

>  <Num_RotatableBonds> (210)
2

>  <Name> (210)
KENACORT (triamcinolone).cdx

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/10191617512D

 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
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    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> (211)
211

>  <Formula> (211)
C30H24N4O8

>  <MolWeight> (211)
568.53356

>  <Item Name> (211)
Azilsartan Medoxomil (TAK-491)

>  <Catalog Number> (211)
S3057

>  <Synonyms> (211)
N/A

>  <Target> (211)
RAAS

>  <Form> (211)
Free Base

>  <URL> (211)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

>  <CAS Number> (211)
863031-21-4

>  <ALogP> (211)
5.27

>  <HBA_Count> (211)
10

>  <HBD_Count> (211)
1

>  <Num_RotatableBonds> (211)
10

>  <Name> (211)
Azilsartan MedoxoMil.cdx

$$$$
Medetomidine hcl.cdx
csChFnd80/10191617512D

 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> (212)
212

>  <Formula> (212)
C13H17ClN2

>  <MolWeight> (212)
236.74048

>  <Item Name> (212)
Medetomidine HCl

>  <Catalog Number> (212)
S3060

>  <Synonyms> (212)
N/A

>  <Target> (212)
Adrenergic Receptor

>  <Form> (212)
HCl

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

>  <CAS Number> (212)
86347-15-1

>  <ALogP> (212)
3.515

>  <HBA_Count> (212)
1

>  <HBD_Count> (212)
1

>  <Num_RotatableBonds> (212)
2

>  <Name> (212)
Medetomidine hcl.cdx

$$$$
Prucalopride.cdx
csChFnd80/10191617512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4288    8.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    7.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    9.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   11.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   10.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    6.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037    8.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    6.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   12.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2306    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   10.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    9.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    0.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0446    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  2  0  0  0  0
  4  2  2  0  0  0  0
 10  2  1  0  0  0  0
  8  3  1  0  0  0  0
 11  3  2  0  0  0  0
 19  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  2  0  0  0  0
 13  6  1  0  0  0  0
 18  7  1  0  0  0  0
 12  8  1  0  0  0  0
  9 17  1  0  0  0  0
 21  9  1  0  0  0  0
  9 16  1  0  0  0  0
 20 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (213)
213

>  <Formula> (213)
C18H26ClN3O3

>  <MolWeight> (213)
367.87034

>  <Item Name> (213)
Prucalopride

>  <Catalog Number> (213)
S2875

>  <Synonyms> (213)
N/A

>  <Target> (213)
5-HT Receptor

>  <Form> (213)
Free Base

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

>  <CAS Number> (213)
179474-81-8

>  <ALogP> (213)
1.056

>  <HBA_Count> (213)
3

>  <HBD_Count> (213)
2

>  <Num_RotatableBonds> (213)
6

>  <Name> (213)
Prucalopride.cdx

$$$$
Cilostazol.cdx
csChFnd80/10191617512D

 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
 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  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
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (214)
214

>  <Formula> (214)
C20H27N5O2

>  <MolWeight> (214)
369.46068

>  <Item Name> (214)
Cilostazol

>  <Catalog Number> (214)
S1294

>  <Synonyms> (214)
Pletal

>  <Target> (214)
PDE

>  <Form> (214)
Free Base

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

>  <CAS Number> (214)
73963-72-1

>  <ALogP> (214)
3.23

>  <HBA_Count> (214)
5

>  <HBD_Count> (214)
1

>  <Num_RotatableBonds> (214)
7

>  <Name> (214)
Cilostazol.cdx

$$$$
Epothilone A.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (215)
215

>  <Formula> (215)
C26H39NO6S

>  <MolWeight> (215)
493.65596

>  <Item Name> (215)
Epothilone A

>  <Catalog Number> (215)
S1297

>  <Synonyms> (215)
N/A

>  <Target> (215)
Microtubule Associated

>  <Form> (215)
Free Base

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

>  <CAS Number> (215)
152044-53-6

>  <ALogP> (215)
3.574

>  <HBA_Count> (215)
5

>  <HBD_Count> (215)
2

>  <Num_RotatableBonds> (215)
2

>  <Name> (215)
Epothilone A.cdx

$$$$
Floxuridine.cdx
csChFnd80/10191617512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (216)
216

>  <Formula> (216)
C9H11FN2O5

>  <MolWeight> (216)
246.1924432

>  <Item Name> (216)
Floxuridine

>  <Catalog Number> (216)
S1299

>  <Synonyms> (216)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP

>  <Target> (216)
DNA/RNA Synthesis

>  <Form> (216)
Free Base

>  <URL> (216)
http://www.selleckchem.com/products/Floxuridine.html

>  <CAS Number> (216)
50-91-9

>  <ALogP> (216)
-1.775

>  <HBA_Count> (216)
3

>  <HBD_Count> (216)
3

>  <Num_RotatableBonds> (216)
2

>  <Name> (216)
Floxuridine.cdx

$$$$
Ftorafur.cdx
csChFnd80/10191617512D

 14 15  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  1  0  0  0
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M  END
>  <Mol_ID> (217)
217

>  <Formula> (217)
C8H9FN2O3

>  <MolWeight> (217)
200.1670632

>  <Item Name> (217)
Tegafur (FT-207, NSC 148958)

>  <Catalog Number> (217)
S1300

>  <Synonyms> (217)
N/A

>  <Target> (217)
DNA/RNA Synthesis

>  <Form> (217)
Free Base

>  <URL> (217)
http://www.selleckchem.com/products/Ftorafur.html

>  <CAS Number> (217)
17902-23-7

>  <ALogP> (217)
-0.625

>  <HBA_Count> (217)
3

>  <HBD_Count> (217)
1

>  <Num_RotatableBonds> (217)
1

>  <Name> (217)
Ftorafur.cdx

$$$$
1.cdx
csChFnd80/10191617512D

 28 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (218)
218

>  <Formula> (218)
C18H16F2N4O2S

>  <MolWeight> (218)
390.4070464

>  <Item Name> (218)
LY2886721

>  <Catalog Number> (218)
S2156

>  <Synonyms> (218)
N/A

>  <Target> (218)
Others

>  <Form> (218)
Free Base

>  <URL> (218)
http://www.selleckchem.com/products/LY-2886721.html

>  <CAS Number> (218)
1262036-50-9

>  <ALogP> (218)
2.134

>  <HBA_Count> (218)
4

>  <HBD_Count> (218)
2

>  <Num_RotatableBonds> (218)
3

>  <Name> (218)
1.cdx

$$$$
Ifosfamide.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (219)
219

>  <Formula> (219)
C7H15Cl2N2O2P

>  <MolWeight> (219)
261.085961

>  <Item Name> (219)
Ifosfamide

>  <Catalog Number> (219)
S1302

>  <Synonyms> (219)
Mitoxana, Ifex

>  <Target> (219)
DNA/RNA Synthesis

>  <Form> (219)
Free Base

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

>  <CAS Number> (219)
3778-73-2

>  <ALogP> (219)
0.144

>  <HBA_Count> (219)
2

>  <HBD_Count> (219)
1

>  <Num_RotatableBonds> (219)
5

>  <Name> (219)
Ifosfamide.cdx

$$$$
Megestrol Acetate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (220)
220

>  <Formula> (220)
C24H32O4

>  <MolWeight> (220)
384.50848

>  <Item Name> (220)
Megestrol Acetate

>  <Catalog Number> (220)
S1304

>  <Synonyms> (220)
Megace, Megace ES

>  <Target> (220)
Androgen Receptor

>  <Form> (220)
Acetate

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

>  <CAS Number> (220)
595-33-5

>  <ALogP> (220)
3.505

>  <HBA_Count> (220)
4

>  <HBD_Count> (220)
0

>  <Num_RotatableBonds> (220)
3

>  <Name> (220)
Megestrol Acetate.cdx

$$$$
Mercaptopurine.cdx
csChFnd80/10191617512D

 10 11  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (221)
221

>  <Formula> (221)
C5H4N4S

>  <MolWeight> (221)
152.17706

>  <Item Name> (221)
Mercaptopurine

>  <Catalog Number> (221)
S1305

>  <Synonyms> (221)
Purinethol, 6-mercaptopurine, 6-MP

>  <Target> (221)
DNA/RNA Synthesis

>  <Form> (221)
Free Base

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

>  <CAS Number> (221)
50-44-2

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2

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0

>  <Name> (221)
Mercaptopurine.cdx

$$$$
Streptozocin.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (222)
222

>  <Formula> (222)
C8H15N3O7

>  <MolWeight> (222)
265.2206

>  <Item Name> (222)
Streptozotocin (Zanosar)

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S1312

>  <Synonyms> (222)
Streptozocin, Zanosar, STZ

>  <Target> (222)
Others

>  <Form> (222)
Free Base

>  <URL> (222)
http://www.selleckchem.com/products/Streptozotocin.html

>  <CAS Number> (222)
18883-66-4

>  <ALogP> (222)
-2.285

>  <HBA_Count> (222)
3

>  <HBD_Count> (222)
4

>  <Num_RotatableBonds> (222)
3

>  <Name> (222)
Streptozocin.cdx

$$$$
ki16425.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (223)
223

>  <Formula> (223)
C23H23ClN2O5S

>  <MolWeight> (223)
474.95712

>  <Item Name> (223)
Ki16425

>  <Catalog Number> (223)
S1315

>  <Synonyms> (223)
N/A

>  <Target> (223)
LPA Receptor

>  <Form> (223)
Free Base

>  <URL> (223)
http://www.selleckchem.com/products/Ki16425.html

>  <CAS Number> (223)
355025-24-0

>  <ALogP> (223)
5.043

>  <HBA_Count> (223)
5

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1

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10

>  <Name> (223)
ki16425.cdx

$$$$
Alizarin.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (224)
224

>  <Formula> (224)
C14H8O4

>  <MolWeight> (224)
240.21092

>  <Item Name> (224)
Alizarin

>  <Catalog Number> (224)
S2526

>  <Synonyms> (224)
Rubia, alizarin crimson, crimson madder, rose madder

>  <Target> (224)
Others

>  <Form> (224)
Free Base

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

>  <CAS Number> (224)
72-48-0

>  <ALogP> (224)
2.324

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2

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2

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0

>  <Name> (224)
Alizarin.cdx

$$$$
Costunolide.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (225)
225

>  <Formula> (225)
C15H20O2

>  <MolWeight> (225)
232.3181

>  <Item Name> (225)
Costunolide

>  <Catalog Number> (225)
S1319

>  <Synonyms> (225)
N/A

>  <Target> (225)
Telomerase

>  <Form> (225)
Free Base

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

>  <CAS Number> (225)
553-21-9

>  <ALogP> (225)
4.022

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2

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0

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0

>  <Name> (225)
Costunolide.cdx

$$$$
Dexamethasone.cdx
csChFnd80/10191617512D

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IL Receptor

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Cardura, Carduran

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Adrenergic Receptor

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77883-43-3

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Doxazosin mesylate.cdx

$$$$
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Lodine, Lodine XL

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COX
COX

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GABA Receptor

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Free Base

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Etomidate.cdx

$$$$
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    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
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  5  7  1  0  0  0  0
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  7  8  1  0  0  0  0
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  9 11  1  0  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 17 13  1  0  0  0  0
 10 18  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (230)
230

>  <Formula> (230)
C13H12F2N6O

>  <MolWeight> (230)
306.2707864

>  <Item Name> (230)
Fluconazole

>  <Catalog Number> (230)
S1331

>  <Synonyms> (230)
Diflucan, Trican, Alfumet

>  <Target> (230)
Others

>  <Form> (230)
Free Base

>  <URL> (230)
http://www.selleckchem.com/products/Fluconazole.html

>  <CAS Number> (230)
86386-73-4

>  <ALogP> (230)
0.75

>  <HBA_Count> (230)
4

>  <HBD_Count> (230)
0

>  <Num_RotatableBonds> (230)
5

>  <Name> (230)
Fluconazole.cdx

$$$$
Flumazenil.cdx
csChFnd80/10191617512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3927    4.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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> (231)
231

>  <Formula> (231)
C15H14FN3O3

>  <MolWeight> (231)
303.2883632

>  <Item Name> (231)
Flumazenil

>  <Catalog Number> (231)
S1332

>  <Synonyms> (231)
Flumazepil, Ro 15-1788, Anexate, Lanexat, Mazicon, Roma

>  <Target> (231)
GABA Receptor

>  <Form> (231)
Free Base

>  <URL> (231)
http://www.selleckchem.com/products/Flumazenil.html

>  <CAS Number> (231)
78755-81-4

>  <ALogP> (231)
1.583

>  <HBA_Count> (231)
4

>  <HBD_Count> (231)
0

>  <Num_RotatableBonds> (231)
3

>  <Name> (231)
Flumazenil.cdx

$$$$
Fluoxetine hydrochloride.cdx
csChFnd80/10191617512D

 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
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   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
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  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
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 10 15  2  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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 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> (232)
232

>  <Formula> (232)
C17H19ClF3NO

>  <MolWeight> (232)
345.7870696

>  <Item Name> (232)
Fluoxetine  HCl

>  <Catalog Number> (232)
S1333

>  <Synonyms> (232)
Prozac, Sarafem

>  <Target> (232)
5-HT Receptor

>  <Form> (232)
Hydrochloride

>  <URL> (232)
http://www.selleckchem.com/products/Fluoxetine-hydrochloride.html

>  <CAS Number> (232)
56296-78-7

>  <ALogP> (232)
4.415

>  <HBA_Count> (232)
1

>  <HBD_Count> (232)
1

>  <Num_RotatableBonds> (232)
7

>  <Name> (232)
Fluoxetine hydrochloride.cdx

$$$$
Flupirtine maleate.cdx
csChFnd80/10191617512D

 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
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    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
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   10.9288    4.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5882    3.4610    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  2  0  0  0  0
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 14  9  1  0  0  0  0
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 20 21  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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 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> (233)
233

>  <Formula> (233)
C19H21FN4O6

>  <MolWeight> (233)
420.3916432

>  <Item Name> (233)
Flupirtine maleate

>  <Catalog Number> (233)
S1334

>  <Synonyms> (233)
Katadolon

>  <Target> (233)
Antimetabolites

>  <Form> (233)
Maleate

>  <URL> (233)
http://www.selleckchem.com/products/Flupirtine-maleate.html

>  <CAS Number> (233)
75507-68-5

>  <ALogP> (233)
2.76

>  <HBA_Count> (233)
5

>  <HBD_Count> (233)
3

>  <Num_RotatableBonds> (233)
8

>  <Name> (233)
Flupirtine maleate.cdx

$$$$
Gatifloxacin.cdx
csChFnd80/10191617512D

 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
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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
 12  2  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  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 15  1  0  0  0  0
  7 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (234)
234

>  <Formula> (234)
C19H22FN3O4

>  <MolWeight> (234)
375.3940832

>  <Item Name> (234)
Gatifloxacin

>  <Catalog Number> (234)
S1340

>  <Synonyms> (234)
Gatiflo,Tequin and Zymar

>  <Target> (234)
Others

>  <Form> (234)
Free Base

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

>  <CAS Number> (234)
112811-59-3

>  <ALogP> (234)
-0.909

>  <HBA_Count> (234)
3

>  <HBD_Count> (234)
1

>  <Num_RotatableBonds> (234)
4

>  <Name> (234)
Gatifloxacin.cdx

$$$$
Genistein.cdx
csChFnd80/10191617512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (235)
235

>  <Formula> (235)
C15H10O5

>  <MolWeight> (235)
270.2369

>  <Item Name> (235)
Genistein

>  <Catalog Number> (235)
S1342

>  <Synonyms> (235)
N/A

>  <Target> (235)
Topoisomerase
EGFR

>  <Form> (235)
Free Base

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

>  <CAS Number> (235)
446-72-0

>  <ALogP> (235)
2.14

>  <HBA_Count> (235)
2

>  <HBD_Count> (235)
3

>  <Num_RotatableBonds> (235)
1

>  <Name> (235)
Genistein.cdx

$$$$
Ginkgolide B.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (236)
236

>  <Formula> (236)
C20H24O10

>  <MolWeight> (236)
424.39856

>  <Item Name> (236)
Ginkgolide B

>  <Catalog Number> (236)
S1343

>  <Synonyms> (236)
BN 52021

>  <Target> (236)
PAFR

>  <Form> (236)
Free Base

>  <URL> (236)
http://www.selleckchem.com/products/Ginkgolide-B.html

>  <CAS Number> (236)
15291-77-7

>  <ALogP> (236)
-0.854

>  <HBA_Count> (236)
7

>  <HBD_Count> (236)
2

>  <Num_RotatableBonds> (236)
1

>  <Name> (236)
Ginkgolide B.cdx

$$$$
Glimepiride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (237)
237

>  <Formula> (237)
C24H34N4O5S

>  <MolWeight> (237)
490.61556

>  <Item Name> (237)
Glimepiride

>  <Catalog Number> (237)
S1344

>  <Synonyms> (237)
Amaryl, Glista OD

>  <Target> (237)
DPP-4

>  <Form> (237)
Free Base

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

>  <CAS Number> (237)
93479-97-1

>  <ALogP> (237)
3.781

>  <HBA_Count> (237)
5

>  <HBD_Count> (237)
3

>  <Num_RotatableBonds> (237)
7

>  <Name> (237)
Glimepiride.cdx

$$$$
TG100-115.cdx
csChFnd80/10191617512D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (238)
238

>  <Formula> (238)
C18H14N6O2

>  <MolWeight> (238)
346.34276

>  <Item Name> (238)
TG100-115

>  <Catalog Number> (238)
S1352

>  <Synonyms> (238)
N/A

>  <Target> (238)
PI3K

>  <Form> (238)
Free Base

>  <URL> (238)
http://www.selleckchem.com/products/TG100-115.html

>  <CAS Number> (238)
677297-51-7

>  <ALogP> (238)
2.687

>  <HBA_Count> (238)
4

>  <HBD_Count> (238)
4

>  <Num_RotatableBonds> (238)
2

>  <Name> (238)
TG100-115.cdx

$$$$
Ketoconazole.cdx
csChFnd80/10191617512D

 36 40  0  0  0  0  0  0  0  0999 V2000
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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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M  END
>  <Mol_ID> (239)
239

>  <Formula> (239)
C26H28Cl2N4O4

>  <MolWeight> (239)
531.43092

>  <Item Name> (239)
Ketoconazole

>  <Catalog Number> (239)
S1353

>  <Synonyms> (239)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (239)
P450

>  <Form> (239)
Free Base

>  <URL> (239)
http://www.selleckchem.com/products/Ketoconazole.html

>  <CAS Number> (239)
65277-42-1

>  <ALogP> (239)
3.61

>  <HBA_Count> (239)
5

>  <HBD_Count> (239)
0

>  <Num_RotatableBonds> (239)
7

>  <Name> (239)
Ketoconazole.cdx

$$$$
Lansoprazole.cdx
csChFnd80/10191617512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (240)
240

>  <Formula> (240)
C16H14F3N3O2S

>  <MolWeight> (240)
369.3614696

>  <Item Name> (240)
Lansoprazole

>  <Catalog Number> (240)
S1354

>  <Synonyms> (240)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (240)
Proton Pump

>  <Form> (240)
Free Base

>  <URL> (240)
http://www.selleckchem.com/products/Lansoprazole.html

>  <CAS Number> (240)
103577-45-3

>  <ALogP> (240)
3.442

>  <HBA_Count> (240)
4

>  <HBD_Count> (240)
1

>  <Num_RotatableBonds> (240)
6

>  <Name> (240)
Lansoprazole.cdx

$$$$
Levetiracetam.cdx
csChFnd80/10191617512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.5536    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  1  0  0  0  0
  1 12  2  0  0  0  0
M  END
>  <Mol_ID> (241)
241

>  <Formula> (241)
C8H14N2O2

>  <MolWeight> (241)
170.20896

>  <Item Name> (241)
Levetiracetam

>  <Catalog Number> (241)
S1356

>  <Synonyms> (241)
Keppra, Keppra XR

>  <Target> (241)
Others

>  <Form> (241)
Free Base

>  <URL> (241)
http://www.selleckchem.com/products/Levetiracetam.html

>  <CAS Number> (241)
102767-28-2

>  <ALogP> (241)
-0.304

>  <HBA_Count> (241)
2

>  <HBD_Count> (241)
1

>  <Num_RotatableBonds> (241)
3

>  <Name> (241)
Levetiracetam.cdx

$$$$
Loratadine(Alavert, Claritin).cdx
csChFnd80/10191617512D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (242)
242

>  <Formula> (242)
C22H23ClN2O2

>  <MolWeight> (242)
382.88322

>  <Item Name> (242)
Loratadine

>  <Catalog Number> (242)
S1358

>  <Synonyms> (242)
Alavert, Claritin

>  <Target> (242)
Histamine Receptor

>  <Form> (242)
Free Base

>  <URL> (242)
http://www.selleckchem.com/products/Loratadine.html

>  <CAS Number> (242)
79794-75-5

>  <ALogP> (242)
5

>  <HBA_Count> (242)
3

>  <HBD_Count> (242)
0

>  <Num_RotatableBonds> (242)
2

>  <Name> (242)
Loratadine(Alavert, Claritin).cdx

$$$$
mgcd265.cdx
csChFnd80/10191617512D

 36 40  0  0  0  0  0  0  0  0999 V2000
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ON-01910

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PLK

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Sodium Salt

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$$$$
KI8751.cdx
csChFnd80/10191617512D

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KI8751.cdx

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CHIR-99021 (CT99021) HCl

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N/A

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PI3K/Akt/mTOR

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HCl

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252917-06-9 (free base)

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$$$$
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Integrase

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>  <URL> (248)
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BMS707035.cdx

$$$$
Amonafide.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (249)
249

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C16H17N3O2

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Topoisomerase

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69408-81-7

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>  <Name> (249)
Amonafide.cdx

$$$$
Acitretin.cdx
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>  <Mol_ID> (250)
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>  <MolWeight> (250)
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>  <Item Name> (250)
Acitretin

>  <Catalog Number> (250)
S1368

>  <Synonyms> (250)
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>  <Target> (250)
Others

>  <Form> (250)
Free Base

>  <URL> (250)
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>  <CAS Number> (250)
55079-83-9

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>  <Name> (250)
Acitretin.cdx

$$$$
Bafetinib.cdx
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M  END
>  <Mol_ID> (251)
251

>  <Formula> (251)
C30H31F3N8O

>  <MolWeight> (251)
576.6153496

>  <Item Name> (251)
Bafetinib (INNO-406)

>  <Catalog Number> (251)
S1369

>  <Synonyms> (251)
NS-187

>  <Target> (251)
Bcr-Abl

>  <Form> (251)
Free Base

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

>  <CAS Number> (251)
859212-16-1

>  <ALogP> (251)
4.197

>  <HBA_Count> (251)
5

>  <HBD_Count> (251)
2

>  <Num_RotatableBonds> (251)
9

>  <Name> (251)
Bafetinib.cdx

$$$$
Gestodene.cdx
csChFnd80/10191617512D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (252)
252

>  <Formula> (252)
C21H26O2

>  <MolWeight> (252)
310.42994

>  <Item Name> (252)
Gestodene

>  <Catalog Number> (252)
S1376

>  <Synonyms> (252)
N/A

>  <Target> (252)
Estrogen/progestogen Receptor

>  <Form> (252)
Free Base

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

>  <CAS Number> (252)
60282-87-3

>  <ALogP> (252)
4.462

>  <HBA_Count> (252)
1

>  <HBD_Count> (252)
0

>  <Num_RotatableBonds> (252)
1

>  <Name> (252)
Gestodene.cdx

$$$$
Drospirenone.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (253)
253

>  <Formula> (253)
C24H30O3

>  <MolWeight> (253)
366.4932

>  <Item Name> (253)
Drospirenone

>  <Catalog Number> (253)
S1377

>  <Synonyms> (253)
Angeliq

>  <Target> (253)
Estrogen/progestogen Receptor

>  <Form> (253)
Free Base

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

>  <CAS Number> (253)
67392-87-4

>  <ALogP> (253)
3.383

>  <HBA_Count> (253)
3

>  <HBD_Count> (253)
0

>  <Num_RotatableBonds> (253)
0

>  <Name> (253)
Drospirenone.cdx

$$$$
Isotretinoin.cdx
csChFnd80/10191617512D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (254)
254

>  <Formula> (254)
C20H28O2

>  <MolWeight> (254)
300.43512

>  <Item Name> (254)
Isotretinoin

>  <Catalog Number> (254)
S1379

>  <Synonyms> (254)
Accutane, Amnesteem, Claravis, Sotret

>  <Target> (254)
Hydroxylase

>  <Form> (254)
Free Base

>  <URL> (254)
http://www.selleckchem.com/products/Isotretinoin.html

>  <CAS Number> (254)
4759-48-2

>  <ALogP> (254)
5.551

>  <HBA_Count> (254)
1

>  <HBD_Count> (254)
0

>  <Num_RotatableBonds> (254)
5

>  <Name> (254)
Isotretinoin.cdx

$$$$
LOPINAVIR (lopinavir).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (255)
255

>  <Formula> (255)
C37H48N4O5

>  <MolWeight> (255)
628.80082

>  <Item Name> (255)
Lopinavir (ABT-378)

>  <Catalog Number> (255)
S1380

>  <Synonyms> (255)
ABT-378

>  <Target> (255)
HIV Protease

>  <Form> (255)
Free Base

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

>  <CAS Number> (255)
192725-17-0

>  <ALogP> (255)
4.926

>  <HBA_Count> (255)
4

>  <HBD_Count> (255)
4

>  <Num_RotatableBonds> (255)
15

>  <Name> (255)
LOPINAVIR (lopinavir).cdx

$$$$
Meropenem.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (256)
256

>  <Formula> (256)
C17H25N3O5S

>  <MolWeight> (256)
383.4625

>  <Item Name> (256)
Meropenem

>  <Catalog Number> (256)
S1381

>  <Synonyms> (256)
Merrem, Meronem

>  <Target> (256)
Others

>  <Form> (256)
Free Base

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

>  <CAS Number> (256)
96036-03-2

>  <ALogP> (256)
-4.129

>  <HBA_Count> (256)
3

>  <HBD_Count> (256)
2

>  <Num_RotatableBonds> (256)
5

>  <Name> (256)
Meropenem.cdx

$$$$
Mianserin hydrochloride.cdx
csChFnd80/10191617512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7824    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 15  3  1  0  0  0  0
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 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (257)
257

>  <Formula> (257)
C18H21ClN2

>  <MolWeight> (257)
300.82574

>  <Item Name> (257)
Mianserin hydrochloride

>  <Catalog Number> (257)
S1382

>  <Synonyms> (257)
Bolvidon, Norval, Tolvon

>  <Target> (257)
Others

>  <Form> (257)
Hydrochloride

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

>  <CAS Number> (257)
21535-47-7

>  <ALogP> (257)
4.088

>  <HBA_Count> (257)
0

>  <HBD_Count> (257)
0

>  <Num_RotatableBonds> (257)
0

>  <Name> (257)
Mianserin hydrochloride.cdx

$$$$
Mosapride citrate.cdx
csChFnd80/10191617512D

 42 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (258)
258

>  <Formula> (258)
C27H33ClFN3O10

>  <MolWeight> (258)
614.0164232

>  <Item Name> (258)
Mosapride citrate

>  <Catalog Number> (258)
S1385

>  <Synonyms> (258)
TAK-370, AS-4370, Gasmot

>  <Target> (258)
5-HT Receptor

>  <Form> (258)
Citrate

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

>  <CAS Number> (258)
112885-42-4

>  <ALogP> (258)
-1.422

>  <HBA_Count> (258)
6

>  <HBD_Count> (258)
2

>  <Num_RotatableBonds> (258)
12

>  <Name> (258)
Mosapride citrate.cdx

$$$$
Nafamostat mesylate.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (259)
259

>  <Formula> (259)
C21H25N5O8S2

>  <MolWeight> (259)
539.5819

>  <Item Name> (259)
Nafamostat mesylate

>  <Catalog Number> (259)
S1386

>  <Synonyms> (259)
Futhan, FUT-175

>  <Target> (259)
Proteasome

>  <Form> (259)
Mesylate

>  <URL> (259)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

>  <CAS Number> (259)
82956-11-4

>  <ALogP> (259)
1.364

>  <HBA_Count> (259)
2

>  <HBD_Count> (259)
3

>  <Num_RotatableBonds> (259)
6

>  <Name> (259)
Nafamostat mesylate.cdx

$$$$
Naftopidil.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (260)
260

>  <Formula> (260)
C24H30Cl2N2O3

>  <MolWeight> (260)
465.4126

>  <Item Name> (260)
Naftopidil Dihydrochloride

>  <Catalog Number> (260)
S1387

>  <Synonyms> (260)
Flivas, KT-611, Avishot

>  <Target> (260)
Adrenergic Receptor

>  <Form> (260)
Dihydrochloride

>  <URL> (260)
http://www.selleckchem.com/products/Naftopidil-Dihydrochloride.html

>  <CAS Number> (260)
57149-08-3

>  <ALogP> (260)
4.726

>  <HBA_Count> (260)
2

>  <HBD_Count> (260)
1

>  <Num_RotatableBonds> (260)
7

>  <Name> (260)
Naftopidil.cdx

$$$$
Omeprazole.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (261)
261

>  <Formula> (261)
C17H19N3O3S

>  <MolWeight> (261)
345.41606

>  <Item Name> (261)
Omeprazole (Prilosec)

>  <Catalog Number> (261)
S1389

>  <Synonyms> (261)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (261)
Proton Pump, ATPase

>  <Form> (261)
Free Base

>  <URL> (261)
http://www.selleckchem.com/products/Omeprazole.html

>  <CAS Number> (261)
73590-58-6

>  <ALogP> (261)
2.904

>  <HBA_Count> (261)
5

>  <HBD_Count> (261)
1

>  <Num_RotatableBonds> (261)
5

>  <Name> (261)
Omeprazole.cdx

$$$$
Ondansetron hydrochloride.cdx
csChFnd80/10191617512D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (262)
262

>  <Formula> (262)
C18H20ClN3O

>  <MolWeight> (262)
329.8239

>  <Item Name> (262)
Ondansetron hydrochloride (Zofran)

>  <Catalog Number> (262)
S1390

>  <Synonyms> (262)
Ondemet, Emeset, Emetron

>  <Target> (262)
5-HT Receptor

>  <Form> (262)
Hydrochloride

>  <URL> (262)
http://www.selleckchem.com/products/Ondansetron-hydrochloride.html

>  <CAS Number> (262)
99614-01-4

>  <ALogP> (262)
3.016

>  <HBA_Count> (262)
2

>  <HBD_Count> (262)
0

>  <Num_RotatableBonds> (262)
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>  <Name> (262)
Ondansetron hydrochloride.cdx

$$$$
Pelitinib.cdx
csChFnd80/10191617512D

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   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
    7.2494    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6247    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2082    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
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   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
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  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
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  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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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 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> (263)
263

>  <Formula> (263)
C24H23ClFN5O2

>  <MolWeight> (263)
467.9231232

>  <Item Name> (263)
Pelitinib (EKB-569)

>  <Catalog Number> (263)
S1392

>  <Synonyms> (263)
WAY-EKB 569

>  <Target> (263)
EGFR

>  <Form> (263)
Free Base

>  <URL> (263)
http://www.selleckchem.com/products/Pelitinib.html

>  <CAS Number> (263)
257933-82-7

>  <ALogP> (263)
4.455

>  <HBA_Count> (263)
3

>  <HBD_Count> (263)
2

>  <Num_RotatableBonds> (263)
8

>  <Name> (263)
Pelitinib.cdx

$$$$
Pizotifen malate.cdx
csChFnd80/10191617512D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.0330    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9522    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4383    4.6484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6466    3.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    4.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    6.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0630    3.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
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 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  3  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 15  1  0  0  0  0
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 22 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 25 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (264)
264

>  <Formula> (264)
C23H27NO5S

>  <MolWeight> (264)
429.52918

>  <Item Name> (264)
Pizotifen malate

>  <Catalog Number> (264)
S1394

>  <Synonyms> (264)
Sandomigran, pizotyline

>  <Target> (264)
Others

>  <Form> (264)
Malate

>  <URL> (264)
http://www.selleckchem.com/products/Pizotifen-malate.html

>  <CAS Number> (264)
5189-11-7

>  <ALogP> (264)
0.292

>  <HBA_Count> (264)
2

>  <HBD_Count> (264)
1

>  <Num_RotatableBonds> (264)
3

>  <Name> (264)
Pizotifen malate.cdx

$$$$
resveratrol.cdx
csChFnd80/10191617512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  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> (265)
265

>  <Formula> (265)
C14H12O3

>  <MolWeight> (265)
228.24328

>  <Item Name> (265)
Resveratrol

>  <Catalog Number> (265)
S1396

>  <Synonyms> (265)
N/A

>  <Target> (265)
Sirtuin

>  <Form> (265)
Free Base

>  <URL> (265)
http://www.selleckchem.com/products/Resveratrol.html

>  <CAS Number> (265)
501-36-0

>  <ALogP> (265)
3.09

>  <HBA_Count> (265)
0

>  <HBD_Count> (265)
3

>  <Num_RotatableBonds> (265)
2

>  <Name> (265)
resveratrol.cdx

$$$$
Rocuronium bromide.cdx
csChFnd80/10191617512D

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9555    9.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3992    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0677    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6114    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 12  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  1  0  0  0
 12 20  1  1  0  0  0
  9 21  1  1  0  0  0
  5 22  1  1  0  0  0
  1 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
  2 29  1  6  0  0  0
  4 30  1  6  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 19 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 18  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (266)
266

>  <Formula> (266)
C32H53BrN2O4

>  <MolWeight> (266)
609.67822

>  <Item Name> (266)
Rocuronium bromide

>  <Catalog Number> (266)
S1397

>  <Synonyms> (266)
Zemuron, Esmeron

>  <Target> (266)
AChR

>  <Form> (266)
Bromide

>  <URL> (266)
http://www.selleckchem.com/products/Rocuronium-bromide.html

>  <CAS Number> (266)
119302-91-9

>  <ALogP> (266)
0.282

>  <HBA_Count> (266)
3

>  <HBD_Count> (266)
1

>  <Num_RotatableBonds> (266)
6

>  <Name> (266)
Rocuronium bromide.cdx

$$$$
Stavudine.cdx
csChFnd80/10191617512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.1380    2.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3504    2.7798    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0593    4.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Reverse Transcriptase

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Free Base

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3056-17-5

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Stavudine.cdx

$$$$

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>  <Mol_ID> (268)
268

>  <Formula> (268)
C23H34N5O14P

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Tenofovir Disoproxil Fumarate

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S1400

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Viread

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Reverse Transcriptase

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Fumarate

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

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202138-50-9

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1.729

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14

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19

$$$$
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csChFnd80/10191617512D

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Viread

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Reverse Transcriptase

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

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-0.772

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Tenofovir(PMPA).cdx

$$$$
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csChFnd80/10191617512D

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270

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Survivin

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>  <URL> (270)
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781661-94-7

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S1130.cdx

$$$$
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csChFnd80/10191617512D

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M  END
>  <Mol_ID> (271)
271

>  <Formula> (271)
C29H39N5O8

>  <MolWeight> (271)
585.64866

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Tigecycline

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S1403

>  <Synonyms> (271)
Tygacil, GAR-936, WAY-GAR-936, TBG-MINO

>  <Target> (271)
Others

>  <Form> (271)
Free Base

>  <URL> (271)
http://www.selleckchem.com/products/Tigecycline.html

>  <CAS Number> (271)
220620-09-7

>  <ALogP> (271)
-0.381

>  <HBA_Count> (271)
4

>  <HBD_Count> (271)
6

>  <Num_RotatableBonds> (271)
7

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Tigecycline.cdx

$$$$
Trilostane.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (272)
272

>  <Formula> (272)
C20H27NO3

>  <MolWeight> (272)
329.43328

>  <Item Name> (272)
Trilostane

>  <Catalog Number> (272)
S1404

>  <Synonyms> (272)
Vetoryl

>  <Target> (272)
Dehydrogenase

>  <Form> (272)
Free Base

>  <URL> (272)
http://www.selleckchem.com/products/Trilostane.html

>  <CAS Number> (272)
13647-35-3

>  <ALogP> (272)
2.434

>  <HBA_Count> (272)
1

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2

>  <Num_RotatableBonds> (272)
0

>  <Name> (272)
Trilostane.cdx

$$$$
Vecuronium Bromide.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (273)
273

>  <Formula> (273)
C34H57BrN2O4

>  <MolWeight> (273)
637.73138

>  <Item Name> (273)
Vecuronium Bromide

>  <Catalog Number> (273)
S1405

>  <Synonyms> (273)
Norcuron, Org NC 45

>  <Target> (273)
Others

>  <Form> (273)
Bromide

>  <URL> (273)
http://www.selleckchem.com/products/Vecuronium-Bromide.html#

>  <CAS Number> (273)
50700-72-6

>  <ALogP> (273)
1.73

>  <HBA_Count> (273)
4

>  <HBD_Count> (273)
0

>  <Num_RotatableBonds> (273)
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>  <Name> (273)
Vecuronium Bromide.cdx

$$$$
bimatoprost.cdx
csChFnd80/10191617512D

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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 17  1  0  0  0  0
 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
 20 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 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (274)
274

>  <Formula> (274)
C25H37NO4

>  <MolWeight> (274)
415.56558

>  <Item Name> (274)
Bimatoprost

>  <Catalog Number> (274)
S1407

>  <Synonyms> (274)
Lumigan

>  <Target> (274)
Others

>  <Form> (274)
Free Base

>  <URL> (274)
http://www.selleckchem.com/products/Bimatoprost.html

>  <CAS Number> (274)
155206-00-1

>  <ALogP> (274)
3.03

>  <HBA_Count> (274)
1

>  <HBD_Count> (274)
4

>  <Num_RotatableBonds> (274)
12

>  <Name> (274)
bimatoprost.cdx

$$$$
Linezolid.cdx
csChFnd80/10191617512D

 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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   13.6722    7.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6722    5.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  1  0  0  0
 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
>  <Mol_ID> (275)
275

>  <Formula> (275)
C16H20FN3O4

>  <MolWeight> (275)
337.3461032

>  <Item Name> (275)
Linezolid (Zyvox)

>  <Catalog Number> (275)
S1408

>  <Synonyms> (275)
Zyvoxid, Zyvoxam

>  <Target> (275)
Others

>  <Form> (275)
Free Base

>  <URL> (275)
http://www.selleckchem.com/products/Linezolid(Zyvox).html

>  <CAS Number> (275)
165800-03-3

>  <ALogP> (275)
0.894

>  <HBA_Count> (275)
4

>  <HBD_Count> (275)
1

>  <Num_RotatableBonds> (275)
4

>  <Name> (275)
Linezolid.cdx

$$$$
Alfuzosin HCl.cdx
csChFnd80/10191617512D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4207    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.3521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5198    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.2545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4786    1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    5.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0903    1.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4884    1.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9901    3.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9021    4.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  2  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (276)
276

>  <Formula> (276)
C19H28ClN5O4

>  <MolWeight> (276)
425.90972

>  <Item Name> (276)
Alfuzosin hydrochloride (Uroxatral)

>  <Catalog Number> (276)
S1409

>  <Synonyms> (276)
Uroxatral

>  <Target> (276)
Adrenergic Receptor

>  <Form> (276)
Hydrochloride

>  <URL> (276)
http://www.selleckchem.com/products/Alfuzosin-hydrochloride.html

>  <CAS Number> (276)
81403-68-1

>  <ALogP> (276)
1.8

>  <HBA_Count> (276)
6

>  <HBD_Count> (276)
2

>  <Num_RotatableBonds> (276)
8

>  <Name> (276)
Alfuzosin HCl.cdx

$$$$
Clopidogrel bisulfate.cdx
csChFnd80/10191617512D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4392    4.1665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2392    4.1665    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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  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  7 18  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 22 23  1  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> (277)
277

>  <Formula> (277)
C16H18ClNO6S2

>  <MolWeight> (277)
419.90022

>  <Item Name> (277)
Clopidogrel (Plavix)

>  <Catalog Number> (277)
S1415

>  <Synonyms> (277)
Iscover

>  <Target> (277)
P2 Receptor

>  <Form> (277)
Sulfate

>  <URL> (277)
http://www.selleckchem.com/products/Clopidogrel-bisulfate.html

>  <CAS Number> (277)
120202-66-6

>  <ALogP> (277)
3.128

>  <HBA_Count> (277)
2

>  <HBD_Count> (277)
0

>  <Num_RotatableBonds> (277)
4

>  <Name> (277)
Clopidogrel bisulfate.cdx

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/10191617512D

 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
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  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (278)
278

>  <Formula> (278)
C5H10ClNO3

>  <MolWeight> (278)
167.5908

>  <Item Name> (278)
5-Aminolevulinic acid hydrochloride

>  <Catalog Number> (278)
S2553

>  <Synonyms> (278)
Levulan, ALA

>  <Target> (278)
Others

>  <Form> (278)
Hydrochloride

>  <URL> (278)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

>  <CAS Number> (278)
5451-09-2

>  <ALogP> (278)
-3.318

>  <HBA_Count> (278)
2

>  <HBD_Count> (278)
1

>  <Num_RotatableBonds> (278)
4

>  <Name> (278)
5-Aminolevulinic acid hydrochloride.cdx

$$$$
Droxinostat.cdx
csChFnd80/10191617512D

 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
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    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
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 11 12  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> (279)
279

>  <Formula> (279)
C11H14ClNO3

>  <MolWeight> (279)
243.68676

>  <Item Name> (279)
Droxinostat

>  <Catalog Number> (279)
S1422

>  <Synonyms> (279)
N/A

>  <Target> (279)
HDAC

>  <Form> (279)
Free Base

>  <URL> (279)
http://www.selleckchem.com/products/Droxinostat.html

>  <CAS Number> (279)
99873-43-5

>  <ALogP> (279)
2.4

>  <HBA_Count> (279)
2

>  <HBD_Count> (279)
1

>  <Num_RotatableBonds> (279)
5

>  <Name> (279)
Droxinostat.cdx

$$$$
Ranolazine dihydrochloride.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (280)
280

>  <Formula> (280)
C24H35Cl2N3O4

>  <MolWeight> (280)
500.4584

>  <Item Name> (280)
Ranolazine dihydrochloride

>  <Catalog Number> (280)
S1425

>  <Synonyms> (280)
RS 43285-193, RS-43285, Ranexa, renolazine

>  <Target> (280)
Calcium Channel

>  <Form> (280)
Dihydrochloride

>  <URL> (280)
http://www.selleckchem.com/products/Ranolazine-dihydrochloride.html

>  <CAS Number> (280)
95635-56-6

>  <ALogP> (280)
3.755

>  <HBA_Count> (280)
3

>  <HBD_Count> (280)
2

>  <Num_RotatableBonds> (280)
9

>  <Name> (280)
Ranolazine dihydrochloride.cdx

$$$$
Repaglinide.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (281)
281

>  <Formula> (281)
C27H36N2O4

>  <MolWeight> (281)
452.58574

>  <Item Name> (281)
Repaglinide

>  <Catalog Number> (281)
S1426

>  <Synonyms> (281)
Prandin, GlucoNorm, NovoNorm

>  <Target> (281)
Potassium Channel

>  <Form> (281)
Free Base

>  <URL> (281)
http://www.selleckchem.com/products/Repaglinide.html

>  <CAS Number> (281)
135062-02-1

>  <ALogP> (281)
5.307

>  <HBA_Count> (281)
3

>  <HBD_Count> (281)
1

>  <Num_RotatableBonds> (281)
10

>  <Name> (281)
Repaglinide.cdx

$$$$
Rolipram.cdx
csChFnd80/10191617512D

 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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  1  2  2  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> (282)
282

>  <Formula> (282)
C16H21NO3

>  <MolWeight> (282)
275.34284

>  <Item Name> (282)
Rolipram

>  <Catalog Number> (282)
S1430

>  <Synonyms> (282)
N/A

>  <Target> (282)
PDE

>  <Form> (282)
Free Base

>  <URL> (282)
http://www.selleckchem.com/products/Rolipram.html

>  <CAS Number> (282)
61413-54-5

>  <ALogP> (282)
2.349

>  <HBA_Count> (282)
3

>  <HBD_Count> (282)
1

>  <Num_RotatableBonds> (282)
4

>  <Name> (282)
Rolipram.cdx

$$$$
A 922500.cdx
csChFnd80/10191617512D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (283)
283

>  <Formula> (283)
C26H24N2O4

>  <MolWeight> (283)
428.47976

>  <Item Name> (283)
A 922500

>  <Catalog Number> (283)
S2674

>  <Synonyms> (283)
N/A

>  <Target> (283)
Diacylglycerol Acyltransferase 1

>  <Form> (283)
Free Base

>  <URL> (283)
http://www.selleckchem.com/products/a-922500.html

>  <CAS Number> (283)
959122-11-3

>  <ALogP> (283)
4.636

>  <HBA_Count> (283)
3

>  <HBD_Count> (283)
2

>  <Num_RotatableBonds> (283)
6

>  <Name> (283)
A 922500.cdx

$$$$
Sildenafil citrate.cdx
csChFnd80/10191617512D

 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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    0.7000    9.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    5.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    7.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    8.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    7.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0662   10.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0662   11.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3977   10.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3977   12.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288   13.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    8.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935    8.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6246    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0163    2.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0874    4.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0975    5.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1768    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8081    4.5158    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
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 15  8  1  0  0  0  0
 13 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
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 25 20  1  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 35 46  2  0  0  0  0
M  END
>  <Mol_ID> (284)
284

>  <Formula> (284)
C28H38N6O11S

>  <MolWeight> (284)
666.69992

>  <Item Name> (284)
Sildenafil citrate

>  <Catalog Number> (284)
S1431

>  <Synonyms> (284)
Viagra, Revatio

>  <Target> (284)
PDE

>  <Form> (284)
Citrate

>  <URL> (284)
http://www.selleckchem.com/products/Sildenafil-citrate.html

>  <CAS Number> (284)
171599-83-0

>  <ALogP> (284)
-2.107

>  <HBA_Count> (284)
9

>  <HBD_Count> (284)
1

>  <Num_RotatableBonds> (284)
12

>  <Name> (284)
Sildenafil citrate.cdx

$$$$

csChFnd80/10191617512D

 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
    7.6498   -8.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8665   -9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
    8.8665   -6.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -9.0677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2450   -7.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4193   -6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8519   -5.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2213   -5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7171   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -7.2287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -6.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7645   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9770   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1894   -7.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -7.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6143   -7.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4018   -9.2768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 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
  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
 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
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (285)
285

>  <Formula> (285)
C18H27N3O6S

>  <MolWeight> (285)
413.48848

>  <Item Name> (285)
Sumatriptan succinate

>  <Catalog Number> (285)
S1432

>  <Synonyms> (285)
Imigran, mitrex, Imitrex, Suminat, Sumitrex

>  <Target> (285)
5-HT Receptor

>  <Form> (285)
Succinate

>  <URL> (285)
http://www.selleckchem.com/products/Sumatriptan-succinate.html

>  <CAS Number> (285)
103628-48-4

>  <ALogP> (285)
-1.958

>  <HBA_Count> (285)
4

>  <HBD_Count> (285)
2

>  <Num_RotatableBonds> (285)
9

$$$$
Tianeptine sodium salt.cdx
csChFnd80/10191617512D

 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
   11.6521   11.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   11.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   10.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155    9.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    8.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    7.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    6.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9809    5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6477    4.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    3.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6937    1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0501    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    2.3091    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8964    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.4832    9.0707    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
  6 14  2  0  0  0  0
  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 10 30  1  0  0  0  0
M  END
>  <Mol_ID> (286)
286

>  <Formula> (286)
C21H24ClN2NaO4S

>  <MolWeight> (286)
458.93403

>  <Item Name> (286)
Tianeptine sodium

>  <Catalog Number> (286)
S1436

>  <Synonyms> (286)
Stablon, Coaxil, Tatinol

>  <Target> (286)
5-HT Receptor

>  <Form> (286)
Sodium Salt

>  <URL> (286)
http://www.selleckchem.com/products/Tianeptine-sodium-salt.html

>  <CAS Number> (286)
30123-17-2

>  <ALogP> (286)
2.453

>  <HBA_Count> (286)
2

>  <HBD_Count> (286)
1

>  <Num_RotatableBonds> (286)
8

>  <Name> (286)
Tianeptine sodium salt.cdx

$$$$
Topiramate.cdx
csChFnd80/10191617512D

 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
    6.5139    4.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7608    0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3920    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    4.6511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1956    4.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    6.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8480    3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546    2.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    2.1121    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  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> (287)
287

>  <Formula> (287)
C12H21NO8S

>  <MolWeight> (287)
339.36204

>  <Item Name> (287)
Topiramate

>  <Catalog Number> (287)
S1438

>  <Synonyms> (287)
Topamax

>  <Target> (287)
Carbonic Anhydrase

>  <Form> (287)
Free Base

>  <URL> (287)
http://www.selleckchem.com/products/Topiramate.html

>  <CAS Number> (287)
97240-79-4

>  <ALogP> (287)
-1.932

>  <HBA_Count> (287)
6

>  <HBD_Count> (287)
1

>  <Num_RotatableBonds> (287)
3

>  <Name> (287)
Topiramate.cdx

$$$$
Tranilast.cdx
csChFnd80/10191617512D

 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
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   10.5122    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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 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> (288)
288

>  <Formula> (288)
C18H17NO5

>  <MolWeight> (288)
327.33128

>  <Item Name> (288)
Tranilast (SB 252218)

>  <Catalog Number> (288)
S1439

>  <Synonyms> (288)
Rizaben, MK 341, Tranpro

>  <Target> (288)
Others

>  <Form> (288)
Free Base

>  <URL> (288)
http://www.selleckchem.com/products/Tranilast.html

>  <CAS Number> (288)
53902-12-8
53902-12-8

>  <ALogP> (288)
2.679

>  <HBA_Count> (288)
4

>  <HBD_Count> (288)
1

>  <Num_RotatableBonds> (288)
6

>  <Name> (288)
Tranilast.cdx

$$$$
Venlafaxine hydrochloride.cdx
csChFnd80/10191617512D

 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
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    3.2240    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    3.2240    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 10 14  2  0  0  0  0
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 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (289)
289

>  <Formula> (289)
C17H28ClNO2

>  <MolWeight> (289)
313.86272

>  <Item Name> (289)
Venlafaxine

>  <Catalog Number> (289)
S1441

>  <Synonyms> (289)
Effexor, Efexor

>  <Target> (289)
5-HT Receptor

>  <Form> (289)
Hydrochloride

>  <URL> (289)
http://www.selleckchem.com/products/Venlafaxine-hydrochloride.html

>  <CAS Number> (289)
99300-78-4

>  <ALogP> (289)
3.404

>  <HBA_Count> (289)
1

>  <HBD_Count> (289)
0

>  <Num_RotatableBonds> (289)
5

>  <Name> (289)
Venlafaxine hydrochloride.cdx

$$$$
Voriconazole.cdx
csChFnd80/10191617512D

 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
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    4.8903    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
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 11 14  2  0  0  0  0
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 18 11  1  0  0  0  0
 18 19  1  0  0  0  0
  8 20  1  6  0  0  0
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 21 22  1  0  0  0  0
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M  END
>  <Mol_ID> (290)
290

>  <Formula> (290)
C16H14F3N5O

>  <MolWeight> (290)
349.3104696

>  <Item Name> (290)
Voriconazole

>  <Catalog Number> (290)
S1442

>  <Synonyms> (290)
Vfend

>  <Target> (290)
P450

>  <Form> (290)
Free Base

>  <URL> (290)
http://www.selleckchem.com/products/Voriconazole.html

>  <CAS Number> (290)
137234-62-9

>  <ALogP> (290)
2.071

>  <HBA_Count> (290)
4

>  <HBD_Count> (290)
0

>  <Num_RotatableBonds> (290)
5

>  <Name> (290)
Voriconazole.cdx

$$$$
Zileuton.cdx
csChFnd80/10191617512D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (291)
291

>  <Formula> (291)
C11H12N2O2S

>  <MolWeight> (291)
236.29018

>  <Item Name> (291)
Zileuton

>  <Catalog Number> (291)
S1443

>  <Synonyms> (291)
ZYFLO

>  <Target> (291)
Others

>  <Form> (291)
Free Base

>  <URL> (291)
http://www.selleckchem.com/products/Zileuton.html

>  <CAS Number> (291)
111406-87-2

>  <ALogP> (291)
2.184

>  <HBA_Count> (291)
1

>  <HBD_Count> (291)
1

>  <Num_RotatableBonds> (291)
2

>  <Name> (291)
Zileuton.cdx

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/10191617512D

 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
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   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (292)
292

>  <Formula> (292)
C21H22Cl2N4OS

>  <MolWeight> (292)
449.39658

>  <Item Name> (292)
Ziprasidone hydrochloride

>  <Catalog Number> (292)
S1444

>  <Synonyms> (292)
Geodon, Zeldox

>  <Target> (292)
Others

>  <Form> (292)
Hydrochloride

>  <URL> (292)
http://www.selleckchem.com/products/Ziprasidone-hydrochloride.html

>  <CAS Number> (292)
122883-93-6

>  <ALogP> (292)
4.641

>  <HBA_Count> (292)
2

>  <HBD_Count> (292)
1

>  <Num_RotatableBonds> (292)
4

>  <Name> (292)
Ziprasidone hydrochloride.cdx

$$$$
Zonisamide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (293)
293

>  <Formula> (293)
C8H8N2O3S

>  <MolWeight> (293)
212.22572

>  <Item Name> (293)
Zonisamide

>  <Catalog Number> (293)
S1445

>  <Synonyms> (293)
Zonegran

>  <Target> (293)
Others

>  <Form> (293)
Free Base

>  <URL> (293)
http://www.selleckchem.com/products/Zonisamide.html

>  <CAS Number> (293)
68291-97-4

>  <ALogP> (293)
0.411

>  <HBA_Count> (293)
4

>  <HBD_Count> (293)
1

>  <Num_RotatableBonds> (293)
2

>  <Name> (293)
Zonisamide.cdx

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (294)
294

>  <Formula> (294)
C31H31ClFN7O2

>  <MolWeight> (294)
588.0749432

>  <Item Name> (294)
Aurora A Inhibitor I

>  <Catalog Number> (294)
S1451

>  <Synonyms> (294)
N/A

>  <Target> (294)
Aurora Kinase

>  <Form> (294)
Free Base

>  <URL> (294)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

>  <CAS Number> (294)
1158838-45-9

>  <ALogP> (294)
5.621

>  <HBA_Count> (294)
4

>  <HBD_Count> (294)
3

>  <Num_RotatableBonds> (294)
9

>  <Name> (294)
Aurora A Inhibitor I.cdx

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/10191617512D

 37 40  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (295)
295

>  <Formula> (295)
C30H33ClN4O2

>  <MolWeight> (295)
517.06162

>  <Item Name> (295)
Ispinesib (SB-715992)

>  <Catalog Number> (295)
S1452

>  <Synonyms> (295)
N/A

>  <Target> (295)
Kinesin

>  <Form> (295)
Free Base

>  <URL> (295)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

>  <CAS Number> (295)
336113-53-2

>  <ALogP> (295)
5.259

>  <HBA_Count> (295)
3

>  <HBD_Count> (295)
1

>  <Num_RotatableBonds> (295)
9

>  <Name> (295)
Ispinesib, SB-715992.cdx

$$$$
Tipifarnib.cdx
csChFnd80/10191617512D

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Aurora Kinase

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PDE

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Thiazovivin

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ROCK

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Free Base

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1226056-71-8

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Thiazovivin.cdx

$$$$
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csChFnd80/10191617512D

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C14H8N2O

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SP600125

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S1460

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N/A

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JNK

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Free Base

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129-56-6

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sp600125.cdx

$$$$
FG-4592.cdx
csChFnd80/10191617512D

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302

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C19H16N2O5

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352.34074

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Roxadustat (FG-4592)

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S1007

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N/A

>  <Target> (302)
HIF

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Free Base

>  <URL> (302)
http://www.selleckchem.com/products/fg-4592.html

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808118-40-3

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4

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FG-4592.cdx

$$$$
Marbofloxacin.cdx
csChFnd80/10191617512D

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303

>  <Formula> (303)
C17H19FN4O4

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362.3555632

>  <Item Name> (303)
Marbofloxacin

>  <Catalog Number> (303)
S1464

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Marbocyl, Zeniquin

>  <Target> (303)
Others

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Free Base

>  <URL> (303)
http://www.selleckchem.com/products/Marbofloxacin.html

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115550-35-1

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-2.038

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Marbofloxacin.cdx

$$$$
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csChFnd80/10191617512D

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C27H44O3

>  <MolWeight> (304)
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>  <Item Name> (304)
Calcitriol (Rocaltrol)

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S1466

>  <Synonyms> (304)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol

>  <Target> (304)
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>  <Form> (304)
Free Base

>  <URL> (304)
http://www.selleckchem.com/products/Calcitriol-(Rocaltrol).html

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32222-06-3

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Calcitriol .cdx

$$$$
Doxercalciferol.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (305)
305

>  <Formula> (305)
C28H44O2

>  <MolWeight> (305)
412.64776

>  <Item Name> (305)
Doxercalciferol (Hectorol)

>  <Catalog Number> (305)
S1467

>  <Synonyms> (305)
Hectorol

>  <Target> (305)
Others

>  <Form> (305)
Free Base

>  <URL> (305)
http://www.selleckchem.com/products/Doxercalciferol(Hectorol).html

>  <CAS Number> (305)
54573-75-0

>  <ALogP> (305)
6.337

>  <HBA_Count> (305)
0

>  <HBD_Count> (305)
2

>  <Num_RotatableBonds> (305)
5

>  <Name> (305)
Doxercalciferol.cdx

$$$$
Alfacalcidol.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (306)
306

>  <Formula> (306)
C27H44O2

>  <MolWeight> (306)
400.63706

>  <Item Name> (306)
Alfacalcidol

>  <Catalog Number> (306)
S1468

>  <Synonyms> (306)
Alpha D3, Etalpha

>  <Target> (306)
Others

>  <Form> (306)
Free Base

>  <URL> (306)
http://www.selleckchem.com/products/Alfacalcidol.html

>  <CAS Number> (306)
41294-56-8

>  <ALogP> (306)
6.53

>  <HBA_Count> (306)
0

>  <HBD_Count> (306)
2

>  <Num_RotatableBonds> (306)
6

>  <Name> (306)
Alfacalcidol.cdx

$$$$
Moxifloxacin hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (307)
307

>  <Formula> (307)
C21H25ClFN3O4

>  <MolWeight> (307)
437.8923032

>  <Item Name> (307)
Moxifloxacin hydrochloride

>  <Catalog Number> (307)
S1465

>  <Synonyms> (307)
Avelox, Avalox

>  <Target> (307)
Topoisomerase

>  <Form> (307)
Hydrochloride

>  <URL> (307)
http://www.selleckchem.com/products/Moxifloxacin.html

>  <CAS Number> (307)
186826-86-8

>  <ALogP> (307)
-0.32

>  <HBA_Count> (307)
3

>  <HBD_Count> (307)
1

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4

>  <Name> (307)
Moxifloxacin hydrochloride.cdx

$$$$
Cyclamic acid.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (308)
308

>  <Formula> (308)
C6H13NO3S

>  <MolWeight> (308)
179.23732

>  <Item Name> (308)
Cyclamic acid

>  <Catalog Number> (308)
S4015

>  <Synonyms> (308)
N/A

>  <Target> (308)
Others

>  <Form> (308)
Free Base

>  <URL> (308)
http://www.selleckchem.com/products/cyclamic-acid.html

>  <CAS Number> (308)
100-88-9

>  <ALogP> (308)
0.829

>  <HBA_Count> (308)
0

>  <HBD_Count> (308)
1

>  <Num_RotatableBonds> (308)
2

>  <Name> (308)
Cyclamic acid.cdx

$$$$
TSU-68 (SU6668).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (309)
309

>  <Formula> (309)
C18H18N2O3

>  <MolWeight> (309)
310.34712

>  <Item Name> (309)
TSU-68

>  <Catalog Number> (309)
S1470

>  <Synonyms> (309)
SU6668

>  <Target> (309)
VEGFR, PDGFR , FGFR

>  <Form> (309)
Free Base

>  <URL> (309)
http://www.selleckchem.com/products/TSU-68(SU6668).html

>  <CAS Number> (309)
252916-29-3

>  <ALogP> (309)
2.868

>  <HBA_Count> (309)
2

>  <HBD_Count> (309)
2

>  <Num_RotatableBonds> (309)
4

>  <Name> (309)
TSU-68 (SU6668).cdx

$$$$
FCE28073.cdx
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ATPase

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HCV Protease

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VX-222.cdx

$$$$
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>  <Mol_ID> (317)
317

>  <Formula> (317)
C40H50N8O6

>  <MolWeight> (317)
738.875

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Daclatasvir (BMS-790052)

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S1482

>  <Synonyms> (317)
N/A

>  <Target> (317)
HCV Protease

>  <Form> (317)
Free Base

>  <URL> (317)
http://www.selleckchem.com/products/BMS-790052.html

>  <CAS Number> (317)
1009119-64-5

>  <ALogP> (317)
5.048

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8

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4

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>  <Name> (317)
BMS-790052.cdx

$$$$
Iloperidone.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (318)
318

>  <Formula> (318)
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Iloperidone (Fanapt)

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S1483

>  <Synonyms> (318)
Fanapta, Zomaril

>  <Target> (318)
Others

>  <Form> (318)
Free Base

>  <URL> (318)
http://www.selleckchem.com/products/Iloperidone(Fanapt).html

>  <CAS Number> (318)
133454-47-4

>  <ALogP> (318)
4.016

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5

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0

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8

>  <Name> (318)
Iloperidone.cdx

$$$$
MC-1568.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (319)
319

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C17H15FN2O3

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MC1568

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S1484

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N/A

>  <Target> (319)
HDAC

>  <Form> (319)
Free Base

>  <URL> (319)
http://www.selleckchem.com/products/MC1568.html

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852475-26-4

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2.981

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2

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1

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5

>  <Name> (319)
MC-1568.cdx

$$$$
HMN-214.cdx
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M  END
>  <Mol_ID> (320)
320

>  <Formula> (320)
C22H20N2O5S

>  <MolWeight> (320)
424.4696

>  <Item Name> (320)
HMN-214

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S1485

>  <Synonyms> (320)
N/A

>  <Target> (320)
PLK

>  <Form> (320)
Free Base

>  <URL> (320)
http://www.selleckchem.com/products/HMN-214.html

>  <CAS Number> (320)
173529-46-9

>  <ALogP> (320)
2.282

>  <HBA_Count> (320)
4

>  <HBD_Count> (320)
0

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6

>  <Name> (320)
HMN-214.cdx

$$$$
AEE-788.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (321)
321

>  <Formula> (321)
C27H32N6

>  <MolWeight> (321)
440.58318

>  <Item Name> (321)
AEE788 (NVP-AEE788)

>  <Catalog Number> (321)
S1486

>  <Synonyms> (321)
N/A

>  <Target> (321)
EGFR, Flt, VEGFR, HER2

>  <Form> (321)
Free Base

>  <URL> (321)
http://www.selleckchem.com/products/AEE788.html

>  <CAS Number> (321)
497839-62-0

>  <ALogP> (321)
5.042

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2

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2

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7

>  <Name> (321)
AEE-788.cdx

$$$$
PHA-793887.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (322)
322

>  <Formula> (322)
C19H31N5O2

>  <MolWeight> (322)
361.48174

>  <Item Name> (322)
PHA-793887

>  <Catalog Number> (322)
S1487

>  <Synonyms> (322)
N/A

>  <Target> (322)
CDK

>  <Form> (322)
Free Base

>  <URL> (322)
http://www.selleckchem.com/products/PHA-793887.html

>  <CAS Number> (322)
718630-59-2

>  <ALogP> (322)
1.895

>  <HBA_Count> (322)
3

>  <HBD_Count> (322)
2

>  <Num_RotatableBonds> (322)
4

>  <Name> (322)
PHA-793887.cdx

$$$$
Naratriptan Hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (323)
323

>  <Formula> (323)
C17H26ClN3O2S

>  <MolWeight> (323)
371.92524

>  <Item Name> (323)
Naratriptan HCl

>  <Catalog Number> (323)
S1488

>  <Synonyms> (323)
Amerge, Naramig

>  <Target> (323)
5-HT Receptor

>  <Form> (323)
Free Base

>  <URL> (323)
http://www.selleckchem.com/products/Naratriptan(Amerge).html

>  <CAS Number> (323)
143388-64-1

>  <ALogP> (323)
2.435

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2

>  <HBD_Count> (323)
2

>  <Num_RotatableBonds> (323)
5

>  <Name> (323)
Naratriptan Hydrochloride.cdx

$$$$

csChFnd80/10191617512D

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>  <Mol_ID> (324)
324

>  <Formula> (324)
C14H16ClN3O4S2

>  <MolWeight> (324)
389.87754

>  <Item Name> (324)
PIK-93

>  <Catalog Number> (324)
S1489

>  <Synonyms> (324)
N/A

>  <Target> (324)
PI3K, VEGFR

>  <Form> (324)
Free Base

>  <URL> (324)
http://www.selleckchem.com/products/PIK-93.html

>  <CAS Number> (324)
593960-11-3

>  <ALogP> (324)
1.076

>  <HBA_Count> (324)
4

>  <HBD_Count> (324)
3

>  <Num_RotatableBonds> (324)
6

$$$$
AP24534.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (325)
325

>  <Formula> (325)
C29H27F3N6O

>  <MolWeight> (325)
532.5594896

>  <Item Name> (325)
Ponatinib (AP24534)

>  <Catalog Number> (325)
S1490

>  <Synonyms> (325)
N/A

>  <Target> (325)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (325)
Free Base

>  <URL> (325)
http://www.selleckchem.com/products/AP24534.html

>  <CAS Number> (325)
943319-70-8

>  <ALogP> (325)
4.884

>  <HBA_Count> (325)
3

>  <HBD_Count> (325)
1

>  <Num_RotatableBonds> (325)
7

>  <Name> (325)
AP24534.cdx

$$$$
Fludarabine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (326)
326

>  <Formula> (326)
C10H12FN5O4

>  <MolWeight> (326)
285.2317832

>  <Item Name> (326)
Fludarabine (Fludara)

>  <Catalog Number> (326)
S1491

>  <Synonyms> (326)
F-ara-A, NSC 118218

>  <Target> (326)
STAT, DNA/RNA Synthesis

>  <Form> (326)
Free Base

>  <URL> (326)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

>  <CAS Number> (326)
21679-14-1

>  <ALogP> (326)
-1.312

>  <HBA_Count> (326)
4

>  <HBD_Count> (326)
4

>  <Num_RotatableBonds> (326)
2

>  <Name> (326)
Fludarabine.cdx

$$$$
LY2228820.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (327)
327

>  <Formula> (327)
C26H37FN6O6S2

>  <MolWeight> (327)
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>  <Item Name> (327)
LY2228820

>  <Catalog Number> (327)
S1494

>  <Synonyms> (327)
N/A

>  <Target> (327)
p38 MAPK

>  <Form> (327)
Mesylate

>  <URL> (327)
http://www.selleckchem.com/products/LY2228820.html

>  <CAS Number> (327)
862507-23-1

>  <ALogP> (327)
5.117

>  <HBA_Count> (327)
3

>  <HBD_Count> (327)
2

>  <Num_RotatableBonds> (327)
5

>  <Name> (327)
LY2228820.cdx

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/10191617512D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (328)
328

>  <Formula> (328)
C22H29FO5

>  <MolWeight> (328)
392.4610632

>  <Item Name> (328)
Betamethasone (Celestone)

>  <Catalog Number> (328)
S1500

>  <Synonyms> (328)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470

>  <Target> (328)
Others

>  <Form> (328)
Free Base

>  <URL> (328)
http://www.selleckchem.com/products/Betamethasone-(Celestone).html

>  <CAS Number> (328)
378-44-9

>  <ALogP> (328)
1.708

>  <HBA_Count> (328)
2

>  <HBD_Count> (328)
2

>  <Num_RotatableBonds> (328)
2

>  <Name> (328)
CELESTONE (betamethasone).cdx

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (329)
329

>  <Formula> (329)
C23H31NO7

>  <MolWeight> (329)
433.49474

>  <Item Name> (329)
Mycophenolate mofetil (CellCept)

>  <Catalog Number> (329)
S1501

>  <Synonyms> (329)
CellCept, RS 61443, TM-MMF

>  <Target> (329)
Others

>  <Form> (329)
Free Base

>  <URL> (329)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

>  <CAS Number> (329)
128794-94-5

>  <ALogP> (329)
3.209

>  <HBA_Count> (329)
6

>  <HBD_Count> (329)
1

>  <Num_RotatableBonds> (329)
10

>  <Name> (329)
CELLCEPT (mycophenolate mofetil).cdx

$$$$
NEOTHYLLINE (dyphylline).cdx
csChFnd80/10191617512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  5  1  0  0  0  0
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 16 17  1  0  0  0  0
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M  END
>  <Mol_ID> (330)
330

>  <Formula> (330)
C10H14N4O4

>  <MolWeight> (330)
254.24256

>  <Item Name> (330)
Dyphylline (Dilor)

>  <Catalog Number> (330)
S1504

>  <Synonyms> (330)
Neothylline, Lufyllin, diprophylline

>  <Target> (330)
PDE

>  <Form> (330)
Free Base

>  <URL> (330)
http://www.selleckchem.com/products/Dyphylline(Dilor).html

>  <CAS Number> (330)
479-18-5

>  <ALogP> (330)
-1.151

>  <HBA_Count> (330)
3

>  <HBD_Count> (330)
2

>  <Num_RotatableBonds> (330)
3

>  <Name> (330)
NEOTHYLLINE (dyphylline).cdx

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/10191617512D

 28 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (331)
331

>  <Formula> (331)
C13H17N5O8S2

>  <MolWeight> (331)
435.43278

>  <Item Name> (331)
Aztreonam (Azactam, Cayston)

>  <Catalog Number> (331)
S1505

>  <Synonyms> (331)
Monobactam, SQ 26776, Squibb 26776

>  <Target> (331)
Others

>  <Form> (331)
Free Base

>  <URL> (331)
http://www.selleckchem.com/products/Aztreonam(Azactam).html

>  <CAS Number> (331)
78110-38-0

>  <ALogP> (331)
-1.035

>  <HBA_Count> (331)
6

>  <HBD_Count> (331)
2

>  <Num_RotatableBonds> (331)
7

>  <Name> (331)
AZACTAM (aztreonam).cdx

$$$$
CIALIS (tadalafil).cdx
csChFnd80/10191617512D

 30 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (332)
332

>  <Formula> (332)
C22H19N3O4

>  <MolWeight> (332)
389.40396

>  <Item Name> (332)
Tadalafil (Cialis)

>  <Catalog Number> (332)
S1512

>  <Synonyms> (332)
IC 351

>  <Target> (332)
PDE

>  <Form> (332)
Free Base

>  <URL> (332)
http://www.selleckchem.com/products/Tadalafil(Cialis).html

>  <CAS Number> (332)
171596-29-5

>  <ALogP> (332)
2.183

>  <HBA_Count> (332)
4

>  <HBD_Count> (332)
1

>  <Num_RotatableBonds> (332)
1

>  <Name> (332)
CIALIS (tadalafil).cdx

$$$$
NEORAL (cyclosporine).cdx
csChFnd80/10191617512D

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333

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C62H111N11O12

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Cyclosporine (Neoral)

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S1514

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Sandimmune, Gengraf, Restasis, Atopica, Sangcya

>  <Target> (333)
Others

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Free Base

>  <URL> (333)
http://www.selleckchem.com/products/Cyclosporine.html

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79217-60-0

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4.333

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11

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5

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15

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NEORAL (cyclosporine).cdx

$$$$
SB 939.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (334)
334

>  <Formula> (334)
C20H30N4O2

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>  <Item Name> (334)
SB939 (Pracinostat)

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S1515

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N/A

>  <Target> (334)
HDAC

>  <Form> (334)
Free Base

>  <URL> (334)
http://www.selleckchem.com/products/SB939.html

>  <CAS Number> (334)
929016-96-6

>  <ALogP> (334)
3.71

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2

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1

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10

>  <Name> (334)
SB 939.cdx

$$$$
XL-765.cdx
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C27H28N4O2

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S1531

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N/A

>  <Target> (343)
MEK

>  <Form> (343)
Free Base

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http://www.selleckchem.com/products/BIX-02189.html

>  <CAS Number> (343)
1094614-85-3

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BIX02189.cdx

$$$$
Milnacipran hydrochloride.cdx
csChFnd80/10191617512D

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344

>  <Formula> (344)
C15H23ClN2O

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>  <Item Name> (344)
Milnacipran HCl

>  <Catalog Number> (344)
S3140

>  <Synonyms> (344)
N/A

>  <Target> (344)
Others

>  <Form> (344)
HCl

>  <URL> (344)
http://www.selleckchem.com/products/milnacipran-hydrochloride.html

>  <CAS Number> (344)
101152-94-7

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Milnacipran hydrochloride.cdx

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (345)
345

>  <Formula> (345)
C28H31BrN2O2

>  <MolWeight> (345)
507.46194

>  <Item Name> (345)
Darifenacin HBr

>  <Catalog Number> (345)
S3144

>  <Synonyms> (345)
N/A

>  <Target> (345)
AChR

>  <Form> (345)
HBr

>  <URL> (345)
http://www.selleckchem.com/products/darifenacin-hydrobromide.html

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133099-07-7

>  <ALogP> (345)
5.048

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>  <Name> (345)
Darifenacin hydrobromide.cdx

$$$$
Tripelennamine hydrochloride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (346)
346

>  <Formula> (346)
C16H22ClN3

>  <MolWeight> (346)
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>  <Item Name> (346)
Tripelennamine HCl

>  <Catalog Number> (346)
S3146

>  <Synonyms> (346)
N/A

>  <Target> (346)
Histamine Receptor

>  <Form> (346)
HCl

>  <URL> (346)
http://www.selleckchem.com/products/tripelennamine-hydrochloride.html

>  <CAS Number> (346)
154-69-8

>  <ALogP> (346)
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>  <Name> (346)
Tripelennamine hydrochloride.cdx

$$$$
2-Thiouracil.cdx
csChFnd80/10191617512D

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C4H4N2OS

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N/A

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Others

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Free Base

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141-90-2

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2-Thiouracil.cdx

$$$$
AZD7762.cdx
csChFnd80/10191617512D

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Chk

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Syk

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DMXAA.cdx

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Adenuric

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Febuxostat.cdx

$$$$
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M  END
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352

>  <Formula> (352)
C21H25ClO6

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408.8726

>  <Item Name> (352)
Dapagliflozin

>  <Catalog Number> (352)
S1548

>  <Synonyms> (352)
BMS-512148

>  <Target> (352)
SGLT

>  <Form> (352)
Free Base

>  <URL> (352)
http://www.selleckchem.com/products/Dapagliflozin.html

>  <CAS Number> (352)
461432-26-8

>  <ALogP> (352)
2.409

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>  <Name> (352)
Dapagliflozin (BMS-512148).cdx

$$$$
Pimobendan.cdx
csChFnd80/10191617512D

 25 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (353)
353

>  <Formula> (353)
C19H18N4O2

>  <MolWeight> (353)
334.37182

>  <Item Name> (353)
Pimobendan (Vetmedin)

>  <Catalog Number> (353)
S1550

>  <Synonyms> (353)
Acardi, pimobendane

>  <Target> (353)
PDE

>  <Form> (353)
Free Base

>  <URL> (353)
http://www.selleckchem.com/products/Pimobendan(Vetmedin).html

>  <CAS Number> (353)
74150-27-9

>  <ALogP> (353)
2.936

>  <HBA_Count> (353)
4

>  <HBD_Count> (353)
2

>  <Num_RotatableBonds> (353)
3

>  <Name> (353)
Pimobendan.cdx

$$$$
ABELCET (amphotericin b).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (354)
354

>  <Formula> (354)
C47H73NO17

>  <MolWeight> (354)
924.07902

>  <Item Name> (354)
Amphotericin B

>  <Catalog Number> (354)
S1636

>  <Synonyms> (354)
N/A

>  <Target> (354)
Others

>  <Form> (354)
Free Base

>  <URL> (354)
http://www.selleckchem.com/products/Amphotericin-B(Abelcet).

>  <CAS Number> (354)
1397-89-3

>  <ALogP> (354)
-2.617

>  <HBA_Count> (354)
6

>  <HBD_Count> (354)
10

>  <Num_RotatableBonds> (354)
3

>  <Name> (354)
ABELCET (amphotericin b).cdx

$$$$
Azelastine hydrochloride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (355)
355

>  <Formula> (355)
C22H25Cl2N3O

>  <MolWeight> (355)
418.3594

>  <Item Name> (355)
Azelastine hydrochloride (Astelin)

>  <Catalog Number> (355)
S2552

>  <Synonyms> (355)
Allergodil, Rhinolast, Astelin, Optilas, Optivar

>  <Target> (355)
Histamine Receptor

>  <Form> (355)
Hydrochloride

>  <URL> (355)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

>  <CAS Number> (355)
79307-93-0

>  <ALogP> (355)
4.476

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2

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0

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3

>  <Name> (355)
Azelastine hydrochloride.cdx

$$$$
Clarithromycin.cdx
csChFnd80/10191617512D

 52 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (356)
356

>  <Formula> (356)
C38H69NO13

>  <MolWeight> (356)
747.95336

>  <Item Name> (356)
Clarithromycin (Biaxin, Klacid)

>  <Catalog Number> (356)
S2555

>  <Synonyms> (356)
Crixan, Klaricid, Klabax, Claripen, Clarem, Claridar, Fromilid, Clacid, Clacee, Vikrol, Infex, Clari

>  <Target> (356)
P450

>  <Form> (356)
Free Base

>  <URL> (356)
http://www.selleckchem.com/products/clarithromycin.html

>  <CAS Number> (356)
81103-11-9

>  <ALogP> (356)
2.2

>  <HBA_Count> (356)
9

>  <HBD_Count> (356)
3

>  <Num_RotatableBonds> (356)
8

>  <Name> (356)
Clarithromycin.cdx

$$$$
AZD 8055.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (357)
357

>  <Formula> (357)
C25H31N5O4

>  <MolWeight> (357)
465.54474

>  <Item Name> (357)
AZD8055

>  <Catalog Number> (357)
S1555

>  <Synonyms> (357)
N/A

>  <Target> (357)
mTOR

>  <Form> (357)
Free Base

>  <URL> (357)
http://www.selleckchem.com/products/AZD8055.html

>  <CAS Number> (357)
1009298-09-2

>  <ALogP> (357)
3.274

>  <HBA_Count> (357)
6

>  <HBD_Count> (357)
1

>  <Num_RotatableBonds> (357)
5

>  <Name> (357)
AZD 8055.cdx

$$$$
EX527.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (358)
358

>  <Formula> (358)
C13H13ClN2O

>  <MolWeight> (358)
248.70812

>  <Item Name> (358)
EX 527

>  <Catalog Number> (358)
S1541

>  <Synonyms> (358)
SEN0014196

>  <Target> (358)
Sirtuin

>  <Form> (358)
Free Base

>  <URL> (358)
http://www.selleckchem.com/products/EX-527.html

>  <CAS Number> (358)
49843-98-3

>  <ALogP> (358)
3.149

>  <HBA_Count> (358)
1

>  <HBD_Count> (358)
2

>  <Num_RotatableBonds> (358)
1

>  <Name> (358)
EX527.cdx

$$$$
PHT-427.cdx
csChFnd80/10191617512D

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N/A

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Akt, PDK-1

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Free Base

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1191951-57-1

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C16H18N3NaO4S

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Ampicillin sodium

>  <Catalog Number> (360)
S3170

>  <Synonyms> (360)
N/A

>  <Target> (360)
Others

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Sodium

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69-52-3

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Ampicillin sodium.cdx

$$$$
KRN633.cdx
csChFnd80/10191617512D

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VEGFR, PDGFR

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KRN633.cdx

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AT7867.cdx
csChFnd80/10191617512D

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Akt, S6 kinase

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857531-00-1

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AT7867.cdx

$$$$
BMS777607.cdx
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c-Met

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TNF-alpha, COX

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MEK

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Free Base

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M  END
>  <Mol_ID> (368)
368

>  <Formula> (368)
C30H33N3O5S

>  <MolWeight> (368)
547.66512

>  <Item Name> (368)
KU-60019

>  <Catalog Number> (368)
S1570

>  <Synonyms> (368)
N/A

>  <Target> (368)
ATM

>  <Form> (368)
Free Base

>  <URL> (368)
http://www.selleckchem.com/products/KU-60019.html

>  <CAS Number> (368)
925701-49-1

>  <ALogP> (368)
3.818

>  <HBA_Count> (368)
5

>  <HBD_Count> (368)
1

>  <Num_RotatableBonds> (368)
5

>  <Name> (368)
KU-60019.cdx

$$$$
BS-181.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (369)
369

>  <Formula> (369)
C22H33ClN6

>  <MolWeight> (369)
416.99062

>  <Item Name> (369)
BS-181 HCl

>  <Catalog Number> (369)
S1572

>  <Synonyms> (369)
N/A

>  <Target> (369)
CDK

>  <Form> (369)
Hydrochloride

>  <URL> (369)
http://www.selleckchem.com/products/BS-181.html

>  <CAS Number> (369)
1397219-81-6

>  <ALogP> (369)
4.684

>  <HBA_Count> (369)
2

>  <HBD_Count> (369)
3

>  <Num_RotatableBonds> (369)
11

>  <Name> (369)
BS-181.cdx

$$$$
Fasudil HCl.cdx
csChFnd80/10191617512D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (370)
370

>  <Formula> (370)
C14H18ClN3O2S

>  <MolWeight> (370)
327.82962

>  <Item Name> (370)
Fasudil HCl (HA-1077)

>  <Catalog Number> (370)
S1573

>  <Synonyms> (370)
AT-877

>  <Target> (370)
ROCK

>  <Form> (370)
Hydrochloride

>  <URL> (370)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

>  <CAS Number> (370)
105628-07-7

>  <ALogP> (370)
0.57

>  <HBA_Count> (370)
3

>  <HBD_Count> (370)
1

>  <Num_RotatableBonds> (370)
2

>  <Name> (370)
Fasudil HCl.cdx

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/10191617512D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (371)
371

>  <Formula> (371)
C31H37N5O3

>  <MolWeight> (371)
527.65718

>  <Item Name> (371)
BIRB 796 (Doramapimod)

>  <Catalog Number> (371)
S1574

>  <Synonyms> (371)
N/A

>  <Target> (371)
p38 MAPK

>  <Form> (371)
Free Base

>  <URL> (371)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

>  <CAS Number> (371)
285983-48-4

>  <ALogP> (371)
5.907

>  <HBA_Count> (371)
4

>  <HBD_Count> (371)
2

>  <Num_RotatableBonds> (371)
8

>  <Name> (371)
BIRB 796 (Doramapimod).cdx

$$$$
RO4929097.cdx
csChFnd80/10191617512D

 33 35  0  0  0  0  0  0  0  0999 V2000
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 16  7  1  0  0  0  0
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M  END
>  <Mol_ID> (372)
372

>  <Formula> (372)
C22H20F5N3O3

>  <MolWeight> (372)
469.404516

>  <Item Name> (372)
RO4929097

>  <Catalog Number> (372)
S1575

>  <Synonyms> (372)
RO-4929097

>  <Target> (372)
Y-Secretase

>  <Form> (372)
Free Base

>  <URL> (372)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (372)
847925-91-1

>  <ALogP> (372)
3.184

>  <HBA_Count> (372)
3

>  <HBD_Count> (372)
3

>  <Num_RotatableBonds> (372)
6

>  <Name> (372)
RO4929097.cdx

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/10191617512D

 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
    4.8455    0.7000    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
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M  END
>  <Mol_ID> (373)
373

>  <Formula> (373)
C26H21N3O2S

>  <MolWeight> (373)
439.52884

>  <Item Name> (373)
Tie2 kinase inhibitor

>  <Catalog Number> (373)
S1577

>  <Synonyms> (373)
N/A

>  <Target> (373)
Tie-2

>  <Form> (373)
Free Base

>  <URL> (373)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

>  <CAS Number> (373)
948557-43-5

>  <ALogP> (373)
4.57

>  <HBA_Count> (373)
4

>  <HBD_Count> (373)
1

>  <Num_RotatableBonds> (373)
5

>  <Name> (373)
Tie 2k inase inhibitor.cdx

$$$$
Candesartan.cdx
csChFnd80/10191617512D

 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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  1  2  2  0  0  0  0
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 12  7  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (374)
374

>  <Formula> (374)
C24H20N6O3

>  <MolWeight> (374)
440.454

>  <Item Name> (374)
Candesartan (Atacand)

>  <Catalog Number> (374)
S1578

>  <Synonyms> (374)
Atacand, Blopress, Amias, Ratacand

>  <Target> (374)
RAAS

>  <Form> (374)
Free Base

>  <URL> (374)
http://www.selleckchem.com/products/Candesartan(Atacand).html

>  <CAS Number> (374)
139481-59-7

>  <ALogP> (374)
4.626

>  <HBA_Count> (374)
6

>  <HBD_Count> (374)
1

>  <Num_RotatableBonds> (374)
7

>  <Name> (374)
Candesartan.cdx

$$$$
Altrenogest.cdx
csChFnd80/10191617512D

 25 28  0  0  0  0  0  0  0  0999 V2000
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 10  5  2  0  0  0  0
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M  END
>  <Mol_ID> (375)
375

>  <Formula> (375)
C21H26O2

>  <MolWeight> (375)
310.42994

>  <Item Name> (375)
Altrenogest

>  <Catalog Number> (375)
S3167

>  <Synonyms> (375)
N/A

>  <Target> (375)
Estrogen/progestogen Receptor

>  <Form> (375)
Free Base

>  <URL> (375)
http://www.selleckchem.com/products/altrenogest.html

>  <CAS Number> (375)
850-52-2

>  <ALogP> (375)
3.561

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1

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0

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2

>  <Name> (375)
Altrenogest.cdx

$$$$
Apixaban.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (376)
376

>  <Formula> (376)
C25H25N5O4

>  <MolWeight> (376)
459.4971

>  <Item Name> (376)
Apixaban

>  <Catalog Number> (376)
S1593

>  <Synonyms> (376)
N/A

>  <Target> (376)
Factor Xa

>  <Form> (376)
Free Base

>  <URL> (376)
http://www.selleckchem.com/products/Apixaban(BMS-562247-01).html

>  <CAS Number> (376)
503612-47-3

>  <ALogP> (376)
2.865

>  <HBA_Count> (376)
5

>  <HBD_Count> (376)
1

>  <Num_RotatableBonds> (376)
5

>  <Name> (376)
Apixaban.cdx

$$$$
Semagacestat.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (377)
377

>  <Formula> (377)
C19H27N3O4

>  <MolWeight> (377)
361.43538

>  <Item Name> (377)
Semagacestat (LY450139)

>  <Catalog Number> (377)
S1594

>  <Synonyms> (377)
LY-450139, LY450139

>  <Target> (377)
Gamma-secretase

>  <Form> (377)
Free Base

>  <URL> (377)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

>  <CAS Number> (377)
425386-60-3

>  <ALogP> (377)
0.632

>  <HBA_Count> (377)
3

>  <HBD_Count> (377)
3

>  <Num_RotatableBonds> (377)
5

>  <Name> (377)
Semagacestat.cdx

$$$$
Reserpine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (378)
378

>  <Formula> (378)
C33H40N2O9

>  <MolWeight> (378)
608.6787

>  <Item Name> (378)
Reserpine

>  <Catalog Number> (378)
S1601

>  <Synonyms> (378)
N/A

>  <Target> (378)
Others

>  <Form> (378)
Free Base

>  <URL> (378)
http://www.selleckchem.com/products/Reserpine.html

>  <CAS Number> (378)
50-55-5

>  <ALogP> (378)
4.242

>  <HBA_Count> (378)
9

>  <HBD_Count> (378)
1

>  <Num_RotatableBonds> (378)
10

>  <Name> (378)
Reserpine.cdx

$$$$

csChFnd80/10191617512D

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M  END
>  <Mol_ID> (379)
379

>  <Formula> (379)
C27H30Cl2F2N6O

>  <MolWeight> (379)
563.4695064

>  <Item Name> (379)
NVP-BSK805 2HCl

>  <Catalog Number> (379)
S2686

>  <Synonyms> (379)
N/A

>  <Target> (379)
JAK

>  <Form> (379)
HCl

>  <URL> (379)
http://www.selleckchem.com/products/nvp-bsk805.html

>  <CAS Number> (379)
1092499-93-8 (free base)

>  <ALogP> (379)
3.92

>  <HBA_Count> (379)
4

>  <HBD_Count> (379)
1

>  <Num_RotatableBonds> (379)
5

$$$$
Furosemide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (380)
380

>  <Formula> (380)
C12H11ClN2O5S

>  <MolWeight> (380)
330.74414

>  <Item Name> (380)
Furosemide (Lasix)

>  <Catalog Number> (380)
S1603

>  <Synonyms> (380)
Lasix, Frusemide

>  <Target> (380)
Others

>  <Form> (380)
Free Base

>  <URL> (380)
http://www.selleckchem.com/products/Furosemide(Lasix).html

>  <CAS Number> (380)
54-31-9

>  <ALogP> (380)
1.403

>  <HBA_Count> (380)
4

>  <HBD_Count> (380)
2

>  <Num_RotatableBonds> (380)
5

>  <Name> (380)
Furosemide.cdx

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (381)
381

>  <Formula> (381)
C14H13N5O5S2

>  <MolWeight> (381)
395.41352

>  <Item Name> (381)
Cefdinir (Omnicef)

>  <Catalog Number> (381)
S1605

>  <Synonyms> (381)
FK-482, BMY-28488, PD 134393, CI-983

>  <Target> (381)
Others

>  <Form> (381)
Free Base

>  <URL> (381)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

>  <CAS Number> (381)
91832-40-5

>  <ALogP> (381)
-0.172

>  <HBA_Count> (381)
5

>  <HBD_Count> (381)
2

>  <Num_RotatableBonds> (381)
5

>  <Name> (381)
CEFDINIR (cefdinir).cdx

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (382)
382

>  <Formula> (382)
C22H17ClN2

>  <MolWeight> (382)
344.83678

>  <Item Name> (382)
Clotrimazole (Canesten)

>  <Catalog Number> (382)
S1606

>  <Synonyms> (382)
Lotrimin, Mycelex, Canesten

>  <Target> (382)
Others

>  <Form> (382)
Free Base

>  <URL> (382)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

>  <CAS Number> (382)
23593-75-1

>  <ALogP> (382)
5.222

>  <HBA_Count> (382)
1

>  <HBD_Count> (382)
0

>  <Num_RotatableBonds> (382)
4

>  <Name> (382)
LOTRIMIN (clotrimazole).cdx

$$$$
MAXALT (rizatriptan benzoate).cdx
csChFnd80/10191617512D

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 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> (383)
383

>  <Formula> (383)
C22H25N5O2

>  <MolWeight> (383)
391.4662

>  <Item Name> (383)
Rizatriptan Benzoate (Maxalt)

>  <Catalog Number> (383)
S1607

>  <Synonyms> (383)
MK-462, Maxalt

>  <Target> (383)
NULL

>  <Form> (383)
Benzoate

>  <URL> (383)
http://www.selleckchem.com/products/Rizatriptan-Benzoate(Maxalt).html

>  <CAS Number> (383)
145202-66-0

>  <ALogP> (383)
0.492

>  <HBA_Count> (383)
3

>  <HBD_Count> (383)
1

>  <Num_RotatableBonds> (383)
6

>  <Name> (383)
MAXALT (rizatriptan benzoate).cdx

$$$$
MESTINON (pyridostigmine bromide).cdx
csChFnd80/10191617512D

 14 13  0  0  0  0  0  0  0  0999 V2000
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    6.0664    1.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.4249    2.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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M  END
>  <Mol_ID> (384)
384

>  <Formula> (384)
C9H13BrN2O2

>  <MolWeight> (384)
261.11572

>  <Item Name> (384)
Pyridostigmine Bromide (Mestinon)

>  <Catalog Number> (384)
S1608

>  <Synonyms> (384)
Mestinon, Regonol

>  <Target> (384)
Others

>  <Form> (384)
Bromide

>  <URL> (384)
http://www.selleckchem.com/products/Pyridostigmine-Bromide(Mestinon).html

>  <CAS Number> (384)
101-26-8

>  <ALogP> (384)
-1.014

>  <HBA_Count> (384)
2

>  <HBD_Count> (384)
0

>  <Num_RotatableBonds> (384)
2

>  <Name> (384)
MESTINON (pyridostigmine bromide).cdx

$$$$
METHIMAZOLE (methimazole).cdx
csChFnd80/10191617512D

  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
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  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> (385)
385

>  <Formula> (385)
C4H6N2S

>  <MolWeight> (385)
114.16884

>  <Item Name> (385)
Methimazole (Tapazole, Northyx)

>  <Catalog Number> (385)
S1609

>  <Synonyms> (385)
Basolan, Metazolo, Thiamazole

>  <Target> (385)
Others

>  <Form> (385)
Free Base

>  <URL> (385)
http://www.selleckchem.com/products/Methimazole(Tapazole).html

>  <CAS Number> (385)
60-56-0

>  <ALogP> (385)
0.414

>  <HBA_Count> (385)
0

>  <HBD_Count> (385)
1

>  <Num_RotatableBonds> (385)
0

>  <Name> (385)
METHIMAZOLE (methimazole).cdx

$$$$
METOLAZONE (metolazone).cdx
csChFnd80/10191617512D

 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
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    7.2704    4.1976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   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
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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
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
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 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (386)
386

>  <Formula> (386)
C16H16ClN3O3S

>  <MolWeight> (386)
365.83454

>  <Item Name> (386)
Metolazone (Zaroxolyn)

>  <Catalog Number> (386)
S1610

>  <Synonyms> (386)
Mykrox, Zaroxolyn, Diulo

>  <Target> (386)
Others

>  <Form> (386)
Free Base

>  <URL> (386)
http://www.selleckchem.com/products/Metolazone(Zaroxolyn).html

>  <CAS Number> (386)
17560-51-9

>  <ALogP> (386)
2.463

>  <HBA_Count> (386)
3

>  <HBD_Count> (386)
2

>  <Num_RotatableBonds> (386)
2

>  <Name> (386)
METOLAZONE (metolazone).cdx

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/10191617512D

 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
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    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 17 12  1  0  0  0  0
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 17 21  1  1  0  0  0
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 22 23  3  0  0  0  0
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  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (387)
387

>  <Formula> (387)
C29H35NO2

>  <MolWeight> (387)
429.5937

>  <Item Name> (387)
Mifepristone (Mifeprex)

>  <Catalog Number> (387)
S2606

>  <Synonyms> (387)
RU-486, Mifegyne

>  <Target> (387)
Estrogen/progestogen Receptor

>  <Form> (387)
Free Base

>  <URL> (387)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

>  <CAS Number> (387)
84371-65-3

>  <ALogP> (387)
5.655

>  <HBA_Count> (387)
1

>  <HBD_Count> (387)
0

>  <Num_RotatableBonds> (387)
3

>  <Name> (387)
MIFEPREX (mifepristone).cdx

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/10191617512D

 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
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (388)
388

>  <Formula> (388)
C8H5F3N2OS

>  <MolWeight> (388)
234.1983096

>  <Item Name> (388)
Riluzole (Rilutek)

>  <Catalog Number> (388)
S1614

>  <Synonyms> (388)
PK-26124, RP-54274, Rilutek

>  <Target> (388)
Sodium Channel

>  <Form> (388)
Free Base

>  <URL> (388)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

>  <CAS Number> (388)
1744-22-5

>  <ALogP> (388)
3.828

>  <HBA_Count> (388)
2

>  <HBD_Count> (388)
1

>  <Num_RotatableBonds> (388)
2

>  <Name> (388)
RILUZOLE (riluzole).cdx

$$$$
RISPERIDONE (risperidone).cdx
csChFnd80/10191617512D

 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
   12.6402    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0651    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8526    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Mol_ID> (389)
389

>  <Formula> (389)
C23H27FN4O2

>  <MolWeight> (389)
410.4844832

>  <Item Name> (389)
Risperidone (Risperdal)

>  <Catalog Number> (389)
S1615

>  <Synonyms> (389)
R 64 766, Risperdal

>  <Target> (389)
5-HT Receptor

>  <Form> (389)
Free Base

>  <URL> (389)
http://www.selleckchem.com/products/Risperidone(Risperdal).html

>  <CAS Number> (389)
106266-06-2

>  <ALogP> (389)
3.317

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0

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RISPERIDONE (risperidone).cdx

$$$$
Artemether.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (390)
390

>  <Formula> (390)
C16H26O5

>  <MolWeight> (390)
298.37464

>  <Item Name> (390)
Artemether

>  <Catalog Number> (390)
S2264

>  <Synonyms> (390)
SM-224, CGP 56696

>  <Target> (390)
Others

>  <Form> (390)
Free Base

>  <URL> (390)
http://www.selleckchem.com/products/Artemether(SM-224).html

>  <CAS Number> (390)
71963-77-4

>  <ALogP> (390)
2.029

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5

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0

>  <Num_RotatableBonds> (390)
1

>  <Name> (390)
Artemether.cdx

$$$$
SULLA (sulfameter).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (391)
391

>  <Formula> (391)
C11H12N4O3S

>  <MolWeight> (391)
280.30298

>  <Item Name> (391)
Sulfameter (Bayrena)

>  <Catalog Number> (391)
S1618

>  <Synonyms> (391)
Sulfamethoxydiazine, Sulfametin, Sulfametorine, Sulfamethoxine, AHR-857, Berlicid

>  <Target> (391)
Others

>  <Form> (391)
Free Base

>  <URL> (391)
http://www.selleckchem.com/products/Sulfameter(Bayrena).html

>  <CAS Number> (391)
651-06-9

>  <ALogP> (391)
0.297

>  <HBA_Count> (391)
5

>  <HBD_Count> (391)
2

>  <Num_RotatableBonds> (391)
4

>  <Name> (391)
SULLA (sulfameter).cdx

$$$$
Prilocaine.cdx
csChFnd80/10191617512D

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392

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C13H20N2O

>  <MolWeight> (392)
220.3107

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Prilocaine

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S1619

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N/A

>  <Target> (392)
Others

>  <Form> (392)
Free Base

>  <URL> (392)
http://www.selleckchem.com/products/Prilocaine.html

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721-50-6

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2.263

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1

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2

>  <Num_RotatableBonds> (392)
5

>  <Name> (392)
Prilocaine.cdx

$$$$
FERNISONE (prednisone).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (393)
393

>  <Formula> (393)
C21H26O5

>  <MolWeight> (393)
358.42814

>  <Item Name> (393)
Prednisone (Adasone)

>  <Catalog Number> (393)
S1622

>  <Synonyms> (393)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (393)
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>  <Form> (393)
Free Base

>  <URL> (393)
http://www.selleckchem.com/products/Prednisone.html

>  <CAS Number> (393)
53-03-2

>  <ALogP> (393)
1.217

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>  <Name> (393)
FERNISONE (prednisone).cdx

$$$$
ACETADOTE (acetylcysteine).cdx
csChFnd80/10191617512D

 11 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (394)
394

>  <Formula> (394)
C5H9NO3S

>  <MolWeight> (394)
163.19486

>  <Item Name> (394)
Acetylcysteine

>  <Catalog Number> (394)
S1623

>  <Synonyms> (394)
N-acetylcysteine, N-acetyl-L-cysteine, NAC, A

>  <Target> (394)
AChR

>  <Form> (394)
Free Base

>  <URL> (394)
http://www.selleckchem.com/products/Acetylcysteine.html

>  <CAS Number> (394)
616-91-1

>  <ALogP> (394)
-0.578

>  <HBA_Count> (394)
2

>  <HBD_Count> (394)
1

>  <Num_RotatableBonds> (394)
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>  <Name> (394)
ACETADOTE (acetylcysteine).cdx

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (395)
395

>  <Formula> (395)
C20H24O2

>  <MolWeight> (395)
296.40336

>  <Item Name> (395)
Ethinyl Estradiol

>  <Catalog Number> (395)
S1625

>  <Synonyms> (395)
Ethynylestradiol

>  <Target> (395)
Others

>  <Form> (395)
Free Base

>  <URL> (395)
http://www.selleckchem.com/products/Ethinyl-Estradiol.html

>  <CAS Number> (395)
57-63-6

>  <ALogP> (395)
4.886

>  <HBA_Count> (395)
0

>  <HBD_Count> (395)
1

>  <Num_RotatableBonds> (395)
0

>  <Name> (395)
ALESSE (ethinyl estradiol).cdx

$$$$
Naproxen sodium.cdx
csChFnd80/10191617512D

 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
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    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
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 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (396)
396

>  <Formula> (396)
C14H13NaO3

>  <MolWeight> (396)
252.24099

>  <Item Name> (396)
Naproxen Sodium

>  <Catalog Number> (396)
S1626

>  <Synonyms> (396)
Anaprox, Naprelan

>  <Target> (396)
COX

>  <Form> (396)
Sodium

>  <URL> (396)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

>  <CAS Number> (396)
26159-34-2

>  <ALogP> (396)
1.375

>  <HBA_Count> (396)
1

>  <HBD_Count> (396)
0

>  <Num_RotatableBonds> (396)
3

>  <Name> (396)
Naproxen sodium.cdx

$$$$
ALINIA (nitazoxanide).cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (397)
397

>  <Formula> (397)
C12H9N3O5S

>  <MolWeight> (397)
307.28196

>  <Item Name> (397)
Nitazoxanide (Alinia, Annita)

>  <Catalog Number> (397)
S1627

>  <Synonyms> (397)
Daxon, Dexidex, Kidonax, Pacovanton, Paramix, Nitax, Zox, Nitazox, Toza

>  <Target> (397)
Others

>  <Form> (397)
Free Base

>  <URL> (397)
http://www.selleckchem.com/products/Nitazoxanide(Alinia).html

>  <CAS Number> (397)
55981-09-4

>  <ALogP> (397)
1.398

>  <HBA_Count> (397)
4

>  <HBD_Count> (397)
1

>  <Num_RotatableBonds> (397)
5

>  <Name> (397)
ALINIA (nitazoxanide).cdx

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/10191617512D

 33 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (398)
398

>  <Formula> (398)
C24H31FO6

>  <MolWeight> (398)
434.4977432

>  <Item Name> (398)
Triamcinolone Acetonide

>  <Catalog Number> (398)
S1628

>  <Synonyms> (398)
Azmacort

>  <Target> (398)
Others

>  <Form> (398)
Free Base

>  <URL> (398)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

>  <CAS Number> (398)
76-25-5

>  <ALogP> (398)
1.157

>  <HBA_Count> (398)
4

>  <HBD_Count> (398)
2

>  <Num_RotatableBonds> (398)
2

>  <Name> (398)
ALLERNAZE (triamcinolone acetonide).cdx

$$$$
ALLI (orlistat).cdx
csChFnd80/10191617512D

 35 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (399)
399

>  <Formula> (399)
C29H53NO5

>  <MolWeight> (399)
495.73482

>  <Item Name> (399)
Orlistat (Alli, Xenical)

>  <Catalog Number> (399)
S1629

>  <Synonyms> (399)
Tetrahydrolipstatin

>  <Target> (399)
Others

>  <Form> (399)
Free Base

>  <URL> (399)
http://www.selleckchem.com/products/Orlistat(Alli).html

>  <CAS Number> (399)
96829-58-2

>  <ALogP> (399)
8.333

>  <HBA_Count> (399)
5

>  <HBD_Count> (399)
1

>  <Num_RotatableBonds> (399)
23

>  <Name> (399)
ALLI (orlistat).cdx

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (400)
400

>  <Formula> (400)
C5H4N4O

>  <MolWeight> (400)
136.11146

>  <Item Name> (400)
Allopurinol (Zyloprim)

>  <Catalog Number> (400)
S1630

>  <Synonyms> (400)
Aloprim

>  <Target> (400)
Others

>  <Form> (400)
Free Base

>  <URL> (400)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

>  <CAS Number> (400)
315-30-0

>  <ALogP> (400)
-2.125

>  <HBA_Count> (400)
3

>  <HBD_Count> (400)
2

>  <Num_RotatableBonds> (400)
0

>  <Name> (400)
ALLOPURINOL (allopurinol).cdx

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (401)
401

>  <Formula> (401)
C5H4N4NaO+

>  <MolWeight> (401)
159.10123

>  <Item Name> (401)
Allopurinol Sodium (Aloprim)

>  <Catalog Number> (401)
S1631

>  <Synonyms> (401)
Lopurin, Zyloprim, Aloprim

>  <Target> (401)
Others

>  <Form> (401)
Sodium Salt

>  <URL> (401)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

>  <CAS Number> (401)
17795-21-0

>  <ALogP> (401)
-0.681

>  <HBA_Count> (401)
3

>  <HBD_Count> (401)
2

>  <Num_RotatableBonds> (401)
0

>  <Name> (401)
ALOPRIM (allopurinol sodium).cdx

$$$$
ACCOLATE (zafirlukast).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (402)
402

>  <Formula> (402)
C31H33N3O6S

>  <MolWeight> (402)
575.67522

>  <Item Name> (402)
Zafirlukast (Accolate)

>  <Catalog Number> (402)
S1633

>  <Synonyms> (402)
Accolate, Accoleit, Vanticon

>  <Target> (402)
Others

>  <Form> (402)
Free Base

>  <URL> (402)
http://www.selleckchem.com/products/Zafirlukast(Accolate).html

>  <CAS Number> (402)
107753-78-6

>  <ALogP> (402)
6.299

>  <HBA_Count> (402)
6

>  <HBD_Count> (402)
2

>  <Num_RotatableBonds> (402)
9

>  <Name> (402)
ACCOLATE (zafirlukast).cdx

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (403)
403

>  <Formula> (403)
C13H18O2

>  <MolWeight> (403)
206.28082

>  <Item Name> (403)
Ibuprofen (Advil)

>  <Catalog Number> (403)
S1638

>  <Synonyms> (403)
Brufen, Nurofen, Motrin

>  <Target> (403)
COX

>  <Form> (403)
Free Base

>  <URL> (403)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

>  <CAS Number> (403)
15687-27-1

>  <ALogP> (403)
3.607

>  <HBA_Count> (403)
1

>  <HBD_Count> (403)
0

>  <Num_RotatableBonds> (403)
4

>  <Name> (403)
ACHES-N-PAIN (ibuprofen).cdx

$$$$
ALBENZA (albendazole).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (404)
404

>  <Formula> (404)
C12H15N3O2S

>  <MolWeight> (404)
265.3314

>  <Item Name> (404)
Albendazole (Albenza)

>  <Catalog Number> (404)
S1640

>  <Synonyms> (404)
Albenza, Eskazole, Zentel, Andazol

>  <Target> (404)
Others

>  <Form> (404)
Free Base

>  <URL> (404)
http://www.selleckchem.com/products/Albendazole(Albenza).html

>  <CAS Number> (404)
54965-21-8

>  <ALogP> (404)
3.065

>  <HBA_Count> (404)
3

>  <HBD_Count> (404)
2

>  <Num_RotatableBonds> (404)
5

>  <Name> (404)
ALBENZA (albendazole).cdx

$$$$
ALDOCLOR-250 (chlorothiazide).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (405)
405

>  <Formula> (405)
C7H6ClN3O4S2

>  <MolWeight> (405)
295.72324

>  <Item Name> (405)
Chlorothiazide

>  <Catalog Number> (405)
S1641

>  <Synonyms> (405)
Diuril, Chlotride

>  <Target> (405)
Others

>  <Form> (405)
Free Base

>  <URL> (405)
http://www.selleckchem.com/products/Chlorothiazide(Diuril).html

>  <CAS Number> (405)
58-94-6

>  <ALogP> (405)
-0.177

>  <HBA_Count> (405)
5

>  <HBD_Count> (405)
2

>  <Num_RotatableBonds> (405)
1

>  <Name> (405)
ALDOCLOR-250 (chlorothiazide).cdx

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (406)
406

>  <Formula> (406)
C24H40O4

>  <MolWeight> (406)
392.572

>  <Item Name> (406)
Ursodiol (Actigal Urso)

>  <Catalog Number> (406)
S1643

>  <Synonyms> (406)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv

>  <Target> (406)
Others

>  <Form> (406)
Free Base

>  <URL> (406)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

>  <CAS Number> (406)
128-13-2

>  <ALogP> (406)
4.014

>  <HBA_Count> (406)
1

>  <HBD_Count> (406)
2

>  <Num_RotatableBonds> (406)
4

>  <Name> (406)
ACTIGALL (ursodiol).cdx

$$$$
ACTIN-N (nitrofurazone).cdx
csChFnd80/10191617512D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (407)
407

>  <Formula> (407)
C6H6N4O4

>  <MolWeight> (407)
198.13624

>  <Item Name> (407)
Nitrofurazone (Nitrofural)

>  <Catalog Number> (407)
S1644

>  <Synonyms> (407)
Nitrofural, Furacilin, ACTIN-N, Otofuran

>  <Target> (407)
Others

>  <Form> (407)
Free Base

>  <URL> (407)
http://www.selleckchem.com/products/Nitrofurazone(ACTIN-N).html

>  <CAS Number> (407)
59-87-0

>  <ALogP> (407)
0.223

>  <HBA_Count> (407)
3

>  <HBD_Count> (407)
2

>  <Num_RotatableBonds> (407)
3

>  <Name> (407)
ACTIN-N (nitrofurazone).cdx

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (408)
408

>  <Formula> (408)
C16H14O3

>  <MolWeight> (408)
254.28056

>  <Item Name> (408)
Ketoprofen (Actron)

>  <Catalog Number> (408)
S1645

>  <Synonyms> (408)
Orudis, Oruvail

>  <Target> (408)
COX

>  <Form> (408)
Free Base

>  <URL> (408)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

>  <CAS Number> (408)
22071-15-4

>  <ALogP> (408)
3.361

>  <HBA_Count> (408)
2

>  <HBD_Count> (408)
0

>  <Num_RotatableBonds> (408)
4

>  <Name> (408)
ACTRON (ketoprofen).cdx

$$$$
Adenosine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (409)
409

>  <Formula> (409)
C10H13N5O4

>  <MolWeight> (409)
267.24132

>  <Item Name> (409)
Adenosine (Adenocard)

>  <Catalog Number> (409)
S1647

>  <Synonyms> (409)
Adenocard

>  <Target> (409)
Others

>  <Form> (409)
Free Base

>  <URL> (409)
http://www.selleckchem.com/products/Adenosine(Adenocard).html

>  <CAS Number> (409)
58-61-7

>  <ALogP> (409)
-1.881

>  <HBA_Count> (409)
4

>  <HBD_Count> (409)
4

>  <Num_RotatableBonds> (409)
2

>  <Name> (409)
Adenosine.cdx

$$$$
Artemisinin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (410)
410

>  <Formula> (410)
C15H22O5

>  <MolWeight> (410)
282.33218

>  <Item Name> (410)
Artemisinin

>  <Catalog Number> (410)
S1282

>  <Synonyms> (410)
Qinghaosu

>  <Target> (410)
Others

>  <Form> (410)
Free Base

>  <URL> (410)
http://www.selleckchem.com/products/Artemisinin.html

>  <CAS Number> (410)
63968-64-9

>  <ALogP> (410)
1.998

>  <HBA_Count> (410)
5

>  <HBD_Count> (410)
0

>  <Num_RotatableBonds> (410)
0

>  <Name> (410)
Artemisinin.cdx

$$$$
Artesunate.cdx
csChFnd80/10191617512D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (411)
411

>  <Formula> (411)
C19H28O8

>  <MolWeight> (411)
384.42082

>  <Item Name> (411)
Artesunate

>  <Catalog Number> (411)
S2265

>  <Synonyms> (411)
N/A

>  <Target> (411)
Others

>  <Form> (411)
Free Base

>  <URL> (411)
http://www.selleckchem.com/products/Artesunate.html

>  <CAS Number> (411)
88495-63-0

>  <ALogP> (411)
1.845

>  <HBA_Count> (411)
7

>  <HBD_Count> (411)
0

>  <Num_RotatableBonds> (411)
5

>  <Name> (411)
Artesunate.cdx

$$$$
AT101.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (412)
412

>  <Formula> (412)
C32H34O10

>  <MolWeight> (412)
578.60636

>  <Item Name> (412)
AT101

>  <Catalog Number> (412)
S2812

>  <Synonyms> (412)
N/A

>  <Target> (412)
Bcl-2

>  <Form> (412)
Free Base

>  <URL> (412)
http://www.selleckchem.com/products/at101.html

>  <CAS Number> (412)
866541-93-7

>  <ALogP> (412)
6.388

>  <HBA_Count> (412)
3

>  <HBD_Count> (412)
6

>  <Num_RotatableBonds> (412)
5

>  <Name> (412)
AT101.cdx

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (413)
413

>  <Formula> (413)
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>  <MolWeight> (413)
287.35684

>  <Item Name> (413)
Zolmitriptan (Zomig)

>  <Catalog Number> (413)
S1649

>  <Synonyms> (413)
Zomig, Zomigon, AscoTopand, Zomigoro

>  <Target> (413)
Others

>  <Form> (413)
Free Base

>  <URL> (413)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

>  <CAS Number> (413)
139264-17-8

>  <ALogP> (413)
2.457

>  <HBA_Count> (413)
2

>  <HBD_Count> (413)
2

>  <Num_RotatableBonds> (413)
5

>  <Name> (413)
ZOMIG (zolmitriptan).cdx

$$$$
TYZEKA (telbivudine).cdx
csChFnd80/10191617512D

 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
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    7.2996    1.0842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
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 10  5  1  1  0  0  0
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 12 16  1  6  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (414)
414

>  <Formula> (414)
C10H14N2O5

>  <MolWeight> (414)
242.22856

>  <Item Name> (414)
Telbivudine (Sebivo, Tyzeka)

>  <Catalog Number> (414)
S1651

>  <Synonyms> (414)
N/A

>  <Target> (414)
Others

>  <Form> (414)
Free Base

>  <URL> (414)
http://www.selleckchem.com/products/Telbivudine(Sebivo).html

>  <CAS Number> (414)
3424-98-4

>  <ALogP> (414)
-1.238

>  <HBA_Count> (414)
3

>  <HBD_Count> (414)
3

>  <Num_RotatableBonds> (414)
2

>  <Name> (414)
TYZEKA (telbivudine).cdx

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/10191617512D

 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
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 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (415)
415

>  <Formula> (415)
C13H12O2

>  <MolWeight> (415)
200.23318

>  <Item Name> (415)
Monobenzone (Benoquin)

>  <Catalog Number> (415)
S1652

>  <Synonyms> (415)
Benoquin

>  <Target> (415)
Others

>  <Form> (415)
Free Base

>  <URL> (415)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

>  <CAS Number> (415)
103-16-2

>  <ALogP> (415)
3.155

>  <HBA_Count> (415)
1

>  <HBD_Count> (415)
1

>  <Num_RotatableBonds> (415)
3

>  <Name> (415)
BENOQUIN (monobenzone).cdx

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/10191617512D

 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
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   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
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    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3452    4.2073    0.0000 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
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 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> (416)
416

>  <Formula> (416)
C20H28O2

>  <MolWeight> (416)
300.43512

>  <Item Name> (416)
All-trans Retinoic Acid (Tretinoin)

>  <Catalog Number> (416)
S1653

>  <Synonyms> (416)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (416)
Others

>  <Form> (416)
Free Base

>  <URL> (416)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

>  <CAS Number> (416)
302-79-4

>  <ALogP> (416)
5.551

>  <HBA_Count> (416)
1

>  <HBD_Count> (416)
0

>  <Num_RotatableBonds> (416)
5

>  <Name> (416)
ATRALIN (tretinoin).cdx

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/10191617512D

 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
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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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  1  6  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  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> (417)
417

>  <Formula> (417)
C19H20N2O2

>  <MolWeight> (417)
308.3743

>  <Item Name> (417)
Phenylbutazone (Butazolidin, Butatron)

>  <Catalog Number> (417)
S1654

>  <Synonyms> (417)
Bute, Butazolidin, Butatron

>  <Target> (417)
Others

>  <Form> (417)
Free Base

>  <URL> (417)
http://www.selleckchem.com/products/Phenylbutazone(Butazolidin).html

>  <CAS Number> (417)
50-33-9

>  <ALogP> (417)
3.954

>  <HBA_Count> (417)
2

>  <HBD_Count> (417)
0

>  <Num_RotatableBonds> (417)
5

>  <Name> (417)
AZOLID (phenylbutazone).cdx

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/10191617512D

 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
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    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
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   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 24  1  1  0  0  0
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 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> (418)
418

>  <Formula> (418)
C24H21F2NO3

>  <MolWeight> (418)
409.4252464

>  <Item Name> (418)
Ezetimibe (Zetia)

>  <Catalog Number> (418)
S1655

>  <Synonyms> (418)
Zetia, Ezetrol

>  <Target> (418)
Others

>  <Form> (418)
Free Base

>  <URL> (418)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

>  <CAS Number> (418)
163222-33-1

>  <ALogP> (418)
4.633

>  <HBA_Count> (418)
1

>  <HBD_Count> (418)
2

>  <Num_RotatableBonds> (418)
6

>  <Name> (418)
EZETIMIBE (ezetimibe).cdx

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (419)
419

>  <Formula> (419)
C19H27N3O5S2

>  <MolWeight> (419)
441.56478

>  <Item Name> (419)
Dofetilide (Tikosyn)

>  <Catalog Number> (419)
S1658

>  <Synonyms> (419)
Tikosyn, UK68798

>  <Target> (419)
Others

>  <Form> (419)
Free Base

>  <URL> (419)
http://www.selleckchem.com/products/Dofetilide(Tikosyn).html

>  <CAS Number> (419)
115256-11-6

>  <ALogP> (419)
1.679

>  <HBA_Count> (419)
5

>  <HBD_Count> (419)
2

>  <Num_RotatableBonds> (419)
11

>  <Name> (419)
TIKOSYN (dofetilide).cdx

$$$$
DYNACIRC (isradipine).cdx
csChFnd80/10191617512D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (420)
420

>  <Formula> (420)
C19H21N3O5

>  <MolWeight> (420)
371.38714

>  <Item Name> (420)
Isradipine (Dynacirc)

>  <Catalog Number> (420)
S1662

>  <Synonyms> (420)
DynaCirc, Prescal, PN-200-110, Clivoten, Esradin

>  <Target> (420)
Others

>  <Form> (420)
Free Base

>  <URL> (420)
http://www.selleckchem.com/products/Isradipine(Dynacirc).html

>  <CAS Number> (420)
75695-93-1

>  <ALogP> (420)
2.168

>  <HBA_Count> (420)
7

>  <HBD_Count> (420)
1

>  <Num_RotatableBonds> (420)
6

>  <Name> (420)
DYNACIRC (isradipine).cdx

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/10191617512D

 23 26  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> (421)
421

>  <Formula> (421)
C18H22O2

>  <MolWeight> (421)
270.36608

>  <Item Name> (421)
Estrone

>  <Catalog Number> (421)
S1665

>  <Synonyms> (421)
Oestrone

>  <Target> (421)
Others

>  <Form> (421)
Free Base

>  <URL> (421)
http://www.selleckchem.com/products/Estrone.html

>  <CAS Number> (421)
53-16-7

>  <ALogP> (421)
3.938

>  <HBA_Count> (421)
1

>  <HBD_Count> (421)
1

>  <Num_RotatableBonds> (421)
0

>  <Name> (421)
ESTROGENIC SUBSTANCE (estrone).cdx

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/10191617512D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (422)
422

>  <Formula> (422)
C4H4FN3O

>  <MolWeight> (422)
129.0924632

>  <Item Name> (422)
Flucytosine (Ancobon)

>  <Catalog Number> (422)
S1666

>  <Synonyms> (422)
5-fluorocytosine, Ancotil

>  <Target> (422)
Others

>  <Form> (422)
Free Base

>  <URL> (422)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

>  <CAS Number> (422)
2022-85-7

>  <ALogP> (422)
-1.048

>  <HBA_Count> (422)
2

>  <HBD_Count> (422)
2

>  <Num_RotatableBonds> (422)
0

>  <Name> (422)
ANCOBON (flucytosine).cdx

$$$$
ALREX (loteprednol etabonate).cdx
csChFnd80/10191617512D

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 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> (423)
423

>  <Formula> (423)
C24H31ClO7

>  <MolWeight> (423)
466.95174

>  <Item Name> (423)
Loteprednol etabonate

>  <Catalog Number> (423)
S1669

>  <Synonyms> (423)
Alrex, Lotemax

>  <Target> (423)
Others

>  <Form> (423)
Free Base

>  <URL> (423)
http://www.selleckchem.com/products/Loteprednol-etabonate.html

>  <CAS Number> (423)
82034-46-6

>  <ALogP> (423)
3.865

>  <HBA_Count> (423)
6

>  <HBD_Count> (423)
1

>  <Num_RotatableBonds> (423)
7

>  <Name> (423)
ALREX (loteprednol etabonate).cdx

$$$$
AMINOCAPROIC ACID (aminocaproic acid).cdx
csChFnd80/10191617512D

  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> (424)
424

>  <Formula> (424)
C6H13NO2

>  <MolWeight> (424)
131.17292

>  <Item Name> (424)
£¨6-£©¦Å-Aminocaproic acid

>  <Catalog Number> (424)
S1671

>  <Synonyms> (424)
Amicar, ¦Å-amino caproic acid, ¦Å-Ahx, 6-aminohexanoic acid

>  <Target> (424)
Others

>  <Form> (424)
Free Base

>  <URL> (424)
http://www.selleckchem.com/products/Aminocaproic-acid(Amicar).html

>  <CAS Number> (424)
60-32-2

>  <ALogP> (424)
-2.164

>  <HBA_Count> (424)
1

>  <HBD_Count> (424)
1

>  <Num_RotatableBonds> (424)
5

>  <Name> (424)
AMINOCAPROIC ACID (aminocaproic acid).cdx

$$$$
Pregnenolone.cdx
csChFnd80/10191617512D

 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> (425)
425

>  <Formula> (425)
C21H32O2

>  <MolWeight> (425)
316.47758

>  <Item Name> (425)
Pregnenolone

>  <Catalog Number> (425)
S1914

>  <Synonyms> (425)
N/A

>  <Target> (425)
Estrogen/progestogen Receptor

>  <Form> (425)
Free Base

>  <URL> (425)
http://www.selleckchem.com/products/pregnenolone.html

>  <CAS Number> (425)
145-13-1

>  <ALogP> (425)
3.624

>  <HBA_Count> (425)
1

>  <HBD_Count> (425)
1

>  <Num_RotatableBonds> (425)
1

>  <Name> (425)
Pregnenolone.cdx

$$$$
AMINOPHYLLINE (aminophylline).cdx
csChFnd80/10191617512D

 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> (426)
426

>  <Formula> (426)
C16H24N10O4

>  <MolWeight> (426)
420.42636

>  <Item Name> (426)
Aminophylline (Truphylline)

>  <Catalog Number> (426)
S1673

>  <Synonyms> (426)
Somopphyllin, Aminocadol, Phyllocontin

>  <Target> (426)
PDE

>  <Form> (426)
Ethylenediamine

>  <URL> (426)
http://www.selleckchem.com/products/Aminophylline(Truphylline).html

>  <CAS Number> (426)
317-34-0

>  <ALogP> (426)
-2.089

>  <HBA_Count> (426)
6

>  <HBD_Count> (426)
4

>  <Num_RotatableBonds> (426)
1

>  <Name> (426)
AMINOPHYLLINE (aminophylline).cdx

$$$$
Amorolfine Hydrochloride.cdx
csChFnd80/10191617512D

 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> (427)
427

>  <Formula> (427)
C21H36ClNO

>  <MolWeight> (427)
353.96964

>  <Item Name> (427)
Amorolfine Hydrochloride

>  <Catalog Number> (427)
S1676

>  <Synonyms> (427)
Amorolfin, Curanail, Loceryl, Locetar, Odenil

>  <Target> (427)
Others

>  <Form> (427)
Hydrochloride

>  <URL> (427)
http://www.selleckchem.com/products/Amorolfine-Hydrochloride.html

>  <CAS Number> (427)
78613-38-4

>  <ALogP> (427)
5.681

>  <HBA_Count> (427)
1

>  <HBD_Count> (427)
0

>  <Num_RotatableBonds> (427)
6

>  <Name> (427)
Amorolfine Hydrochloride.cdx

$$$$
AMPHICOL (chloramphenicol).cdx
csChFnd80/10191617512D

 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> (428)
428

>  <Formula> (428)
C11H12Cl2N2O5

>  <MolWeight> (428)
323.12938

>  <Item Name> (428)
Chloramphenicol (Chloromycetin)

>  <Catalog Number> (428)
S1677

>  <Synonyms> (428)
Alficetyn, Chlornitromycin, Chloromycetin

>  <Target> (428)
Others

>  <Form> (428)
Free Base

>  <URL> (428)
http://www.selleckchem.com/products/Chloramphenicol(Chloromycetin).html

>  <CAS Number> (428)
56-75-7

>  <ALogP> (428)
1.025

>  <HBA_Count> (428)
1

>  <HBD_Count> (428)
3

>  <Num_RotatableBonds> (428)
6

>  <Name> (428)
AMPHICOL (chloramphenicol).cdx

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/10191617512D

 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
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    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (429)
429

>  <Formula> (429)
C10H20N2S4

>  <MolWeight> (429)
296.5392

>  <Item Name> (429)
Disulfiram (Antabuse)

>  <Catalog Number> (429)
S1680

>  <Synonyms> (429)
Antabuse, Antabus

>  <Target> (429)
Others

>  <Form> (429)
Free Base

>  <URL> (429)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

>  <CAS Number> (429)
97-77-8

>  <ALogP> (429)
5.6

>  <HBA_Count> (429)
0

>  <HBD_Count> (429)
0

>  <Num_RotatableBonds> (429)
9

>  <Name> (429)
ANTABUSE (disulfiram).cdx

$$$$
APRISO (mesalamine).cdx
csChFnd80/10191617512D

 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
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    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
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  3 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
>  <Mol_ID> (430)
430

>  <Formula> (430)
C7H7NO3

>  <MolWeight> (430)
153.13538

>  <Item Name> (430)
Mesalamine (Lialda)

>  <Catalog Number> (430)
S1681

>  <Synonyms> (430)
Apriso, 5-aminosalicylic acid, Mesalazine, Asacol, Pentasa, Canasa

>  <Target> (430)
Others

>  <Form> (430)
Free Base

>  <URL> (430)
http://www.selleckchem.com/products/Mesalamine(Lialda).html

>  <CAS Number> (430)
89-57-6

>  <ALogP> (430)
0.471

>  <HBA_Count> (430)
1

>  <HBD_Count> (430)
2

>  <Num_RotatableBonds> (430)
1

>  <Name> (430)
APRISO (mesalamine).cdx

$$$$
ATROVENT HFA (ipratropium bromide).cdx
csChFnd80/10191617512D

 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
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    0.6477    5.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3523    7.7893    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (431)
431

>  <Formula> (431)
C20H30BrNO3

>  <MolWeight> (431)
412.3611

>  <Item Name> (431)
Ipratropium bromide

>  <Catalog Number> (431)
S1683

>  <Synonyms> (431)
Atrovent, Apovent, Aerovent

>  <Target> (431)
Others

>  <Form> (431)
Bromide

>  <URL> (431)
http://www.selleckchem.com/products/Ipratropium-bromide.html

>  <CAS Number> (431)
22254-24-6

>  <ALogP> (431)
-1.326

>  <HBA_Count> (431)
2

>  <HBD_Count> (431)
1

>  <Num_RotatableBonds> (431)
6

>  <Name> (431)
ATROVENT HFA (ipratropium bromide).cdx

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/10191617512D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (432)
432

>  <Formula> (432)
C28H37FO7

>  <MolWeight> (432)
504.5875832

>  <Item Name> (432)
Betamethasone Dipropionate (Diprolene)

>  <Catalog Number> (432)
S1688

>  <Synonyms> (432)
Diprospan, Diprolene, Diprosone, Diprolene AF

>  <Target> (432)
Others

>  <Form> (432)
Free Base

>  <URL> (432)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

>  <CAS Number> (432)
5593-20-4

>  <ALogP> (432)
3.8

>  <HBA_Count> (432)
6

>  <HBD_Count> (432)
1

>  <Num_RotatableBonds> (432)
8

>  <Name> (432)
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/10191617512D

 30 33  0  0  0  0  0  0  0  0999 V2000
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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  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> (433)
433

>  <Formula> (433)
C22H28O5

>  <MolWeight> (433)
372.45472

>  <Item Name> (433)
Betapar (Meprednisone)

>  <Catalog Number> (433)
S1689

>  <Synonyms> (433)
Betanisona

>  <Target> (433)
Others

>  <Form> (433)
Free Base

>  <URL> (433)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

>  <CAS Number> (433)
1247-42-3

>  <ALogP> (433)
1.536

>  <HBA_Count> (433)
3

>  <HBD_Count> (433)
1

>  <Num_RotatableBonds> (433)
2

>  <Name> (433)
BETAPAR (meprednisone).cdx

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/10191617512D

 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
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6043    6.3226    0.0000 C   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
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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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
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (434)
434

>  <Formula> (434)
C27H37FO6

>  <MolWeight> (434)
476.5774832

>  <Item Name> (434)
Betamethasone valerate (Betnovate)

>  <Catalog Number> (434)
S1690

>  <Synonyms> (434)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (434)
Others

>  <Form> (434)
Valerate

>  <URL> (434)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

>  <CAS Number> (434)
2152-44-5

>  <ALogP> (434)
3.666

>  <HBA_Count> (434)
4

>  <HBD_Count> (434)
2

>  <Num_RotatableBonds> (434)
7

>  <Name> (434)
BETATREX (betamethasone valerate).cdx

$$$$
BILTRICIDE (praziquantel).cdx
csChFnd80/10191617512D

 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
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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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    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (435)
435

>  <Formula> (435)
C19H24N2O2

>  <MolWeight> (435)
312.40606

>  <Item Name> (435)
Praziquantel (Biltricide)

>  <Catalog Number> (435)
S1691

>  <Synonyms> (435)
Droncit

>  <Target> (435)
Others

>  <Form> (435)
Free Base

>  <URL> (435)
http://www.selleckchem.com/products/Praziquantel(Biltricide).html

>  <CAS Number> (435)
55268-74-1

>  <ALogP> (435)
2.477

>  <HBA_Count> (435)
2

>  <HBD_Count> (435)
0

>  <Num_RotatableBonds> (435)
1

>  <Name> (435)
BILTRICIDE (praziquantel).cdx

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/10191617512D

 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
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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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  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> (436)
436

>  <Formula> (436)
C6H14O6S2

>  <MolWeight> (436)
246.30176

>  <Item Name> (436)
Busulfan (Myleran, Busulfex)

>  <Catalog Number> (436)
S1692

>  <Synonyms> (436)
Myleran, Busulfex

>  <Target> (436)
NULL

>  <Form> (436)
Free Base

>  <URL> (436)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

>  <CAS Number> (436)
55-98-1

>  <ALogP> (436)
-0.289

>  <HBA_Count> (436)
2

>  <HBD_Count> (436)
0

>  <Num_RotatableBonds> (436)
7

>  <Name> (436)
BUSULFEX (busulfan).cdx

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/10191617512D

 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
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    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
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    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
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  9  5  1  1  0  0  0
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 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> (437)
437

>  <Formula> (437)
C9H11F2N3O4

>  <MolWeight> (437)
263.1981464

>  <Item Name> (437)
Gemcitabine (Gemzar)

>  <Catalog Number> (437)
S1714

>  <Synonyms> (437)
Gemzar

>  <Target> (437)
Others

>  <Form> (437)
Free Base

>  <URL> (437)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

>  <CAS Number> (437)
95058-81-4

>  <ALogP> (437)
-1.394

>  <HBA_Count> (437)
3

>  <HBD_Count> (437)
3

>  <Num_RotatableBonds> (437)
2

>  <Name> (437)
GEMCITABINE (gemcitabine).cdx

$$$$
CARBAMAZEPINE (carbamazepine).cdx
csChFnd80/10191617512D

 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
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    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
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 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> (438)
438

>  <Formula> (438)
C15H12N2O

>  <MolWeight> (438)
236.26858

>  <Item Name> (438)
Carbamazepine (Carbatrol)

>  <Catalog Number> (438)
S1693

>  <Synonyms> (438)
Equetro, Tegretol, Biston

>  <Target> (438)
Others

>  <Form> (438)
Free Base

>  <URL> (438)
http://www.selleckchem.com/products/Carbamazepine(Carbatrol).html

>  <CAS Number> (438)
298-46-4

>  <ALogP> (438)
2.679

>  <HBA_Count> (438)
1

>  <HBD_Count> (438)
1

>  <Num_RotatableBonds> (438)
0

>  <Name> (438)
CARBAMAZEPINE (carbamazepine).cdx

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/10191617512D

 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
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    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
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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
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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  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> (439)
439

>  <Formula> (439)
C21H30O5

>  <MolWeight> (439)
362.4599

>  <Item Name> (439)
Hydrocortisone (Cortisol)

>  <Catalog Number> (439)
S1696

>  <Synonyms> (439)
Cortisol

>  <Target> (439)
Others

>  <Form> (439)
Free Base

>  <URL> (439)
http://www.selleckchem.com/products/Hydrocortisone.html

>  <CAS Number> (439)
50-23-7

>  <ALogP> (439)
1.283

>  <HBA_Count> (439)
2

>  <HBD_Count> (439)
2

>  <Num_RotatableBonds> (439)
2

>  <Name> (439)
CETACORT (hydrocortisone).cdx

$$$$
DESOWEN (desonide).cdx
csChFnd80/10191617512D

 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
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    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
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  4  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 12  1  0  0  0  0
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 16 19  1  0  0  0  0
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 21 17  1  0  0  0  0
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  5 24  1  1  0  0  0
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 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
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 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> (440)
440

>  <Formula> (440)
C24H32O6

>  <MolWeight> (440)
416.50728

>  <Item Name> (440)
Desonide

>  <Catalog Number> (440)
S1701

>  <Synonyms> (440)
Locapred, Topifug, Tridesilon

>  <Target> (440)
Others

>  <Form> (440)
Free Base

>  <URL> (440)
http://www.selleckchem.com/products/Desonide.html

>  <CAS Number> (440)
638-94-8

>  <ALogP> (440)
1.028

>  <HBA_Count> (440)
4

>  <HBD_Count> (440)
2

>  <Num_RotatableBonds> (440)
2

>  <Name> (440)
DESOWEN (desonide).cdx

$$$$
DIDANOSINE (didanosine).cdx
csChFnd80/10191617512D

 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
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 12  8  1  0  0  0  0
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 14 15  1  0  0  0  0
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 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> (441)
441

>  <Formula> (441)
C10H12N4O3

>  <MolWeight> (441)
236.22728

>  <Item Name> (441)
Didanosine (Videx)

>  <Catalog Number> (441)
S1702

>  <Synonyms> (441)
Videx EC

>  <Target> (441)
NULL

>  <Form> (441)
Free Base

>  <URL> (441)
http://www.selleckchem.com/products/Didanosine(Videx).html

>  <CAS Number> (441)
69655-05-6

>  <ALogP> (441)
-0.844

>  <HBA_Count> (441)
4

>  <HBD_Count> (441)
2

>  <Num_RotatableBonds> (441)
2

>  <Name> (441)
DIDANOSINE (didanosine).cdx

$$$$
DIVALPROEX (divalproex sodium).cdx
csChFnd80/10191617512D

 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
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    7.5688   15.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7639   13.2038    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
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 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (442)
442

>  <Formula> (442)
C16H31NaO4

>  <MolWeight> (442)
310.40471

>  <Item Name> (442)
Divalproex sodium

>  <Catalog Number> (442)
S1703

>  <Synonyms> (442)
Depakote, Epival

>  <Target> (442)
Others

>  <Form> (442)
Sodium

>  <URL> (442)
http://www.selleckchem.com/products/Divalproex-sodium.html

>  <CAS Number> (442)
76584-70-8

>  <ALogP> (442)
4.025

>  <HBA_Count> (442)
1

>  <HBD_Count> (442)
0

>  <Num_RotatableBonds> (442)
10

>  <Name> (442)
DIVALPROEX (divalproex sodium).cdx

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/10191617512D

 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
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    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
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    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
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    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
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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  2 18  2  0  0  0  0
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  5 21  1  1  0  0  0
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 17 24  1  1  0  0  0
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M  END
>  <Mol_ID> (443)
443

>  <Formula> (443)
C21H30O2

>  <MolWeight> (443)
314.4617

>  <Item Name> (443)
Progesterone (Prometrium)

>  <Catalog Number> (443)
S1705

>  <Synonyms> (443)
Prometrium, Agolutin, Corlutin

>  <Target> (443)
Others

>  <Form> (443)
Free Base

>  <URL> (443)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

>  <CAS Number> (443)
57-83-0

>  <ALogP> (443)
3.86

>  <HBA_Count> (443)
2

>  <HBD_Count> (443)
0

>  <Num_RotatableBonds> (443)
1

>  <Name> (443)
ENDOMETRIN (progesterone).cdx

$$$$
EPIVIR (lamivudine).cdx
csChFnd80/10191617512D

 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
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    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  9  5  1  6  0  0  0
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M  END
>  <Mol_ID> (444)
444

>  <Formula> (444)
C8H11N3O3S

>  <MolWeight> (444)
229.25624

>  <Item Name> (444)
Lamivudine (Epivir)

>  <Catalog Number> (444)
S1706

>  <Synonyms> (444)
3TC, Zeffix, Heptovir, Epivir, Epivir-HBV

>  <Target> (444)
Others

>  <Form> (444)
Free Base

>  <URL> (444)
http://www.selleckchem.com/products/Lamivudine(Epivir).html

>  <CAS Number> (444)
134678-17-4

>  <ALogP> (444)
-0.59

>  <HBA_Count> (444)
3

>  <HBD_Count> (444)
2

>  <Num_RotatableBonds> (444)
2

>  <Name> (444)
EPIVIR (lamivudine).cdx

$$$$
ESIDRIX (hydrochlorothiazide).cdx
csChFnd80/10191617512D

 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
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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
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  1 11  1  0  0  0  0
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  7 16  2  0  0  0  0
  7 17  2  0  0  0  0
M  END
>  <Mol_ID> (445)
445

>  <Formula> (445)
C7H8ClN3O4S2

>  <MolWeight> (445)
297.73912

>  <Item Name> (445)
Hydrochlorothiazide

>  <Catalog Number> (445)
S1708

>  <Synonyms> (445)
Aquazide H,Carozide,Diaqua,Esidrix,Ezide,HydroPar,HydroDIURIL,Hydrocot,Hydrokraft,Loqua,Oretic

>  <Target> (445)
Others

>  <Form> (445)
Free Base

>  <URL> (445)
http://www.selleckchem.com/products/Hydrochlorothiazide.html

>  <CAS Number> (445)
58-93-5

>  <ALogP> (445)
-0.28

>  <HBA_Count> (445)
4

>  <HBD_Count> (445)
3

>  <Num_RotatableBonds> (445)
1

>  <Name> (445)
ESIDRIX (hydrochlorothiazide).cdx

$$$$
estradiol.cdx
csChFnd80/10191617512D

 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
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    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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    6.0580    3.5000    0.0000 H   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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  4  7  1  0  0  0  0
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 10  5  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
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 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> (446)
446

>  <Formula> (446)
C18H24O2

>  <MolWeight> (446)
272.38196

>  <Item Name> (446)
Estradiol

>  <Catalog Number> (446)
S1709

>  <Synonyms> (446)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol

>  <Target> (446)
Others

>  <Form> (446)
Free Base

>  <URL> (446)
http://www.selleckchem.com/products/Estradiol.html

>  <CAS Number> (446)
50-28-2

>  <ALogP> (446)
3.838

>  <HBA_Count> (446)
0

>  <HBD_Count> (446)
2

>  <Num_RotatableBonds> (446)
0

>  <Name> (446)
estradiol.cdx

$$$$
EXJADE (deferasirox).cdx
csChFnd80/10191617512D

 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
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    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
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  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
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 12 13  1  0  0  0  0
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 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
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 20 21  2  0  0  0  0
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 15 22  2  0  0  0  0
 22 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 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (447)
447

>  <Formula> (447)
C21H15N3O4

>  <MolWeight> (447)
373.3615

>  <Item Name> (447)
Deferasirox (Exjade)

>  <Catalog Number> (447)
S1712

>  <Synonyms> (447)
Exjade, ICL-670, ICL-670A, CGP-72670

>  <Target> (447)
Others

>  <Form> (447)
Free Base

>  <URL> (447)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

>  <CAS Number> (447)
201530-41-8

>  <ALogP> (447)
4.063

>  <HBA_Count> (447)
3

>  <HBD_Count> (447)
2

>  <Num_RotatableBonds> (447)
4

>  <Name> (447)
EXJADE (deferasirox).cdx

$$$$
DCC-2036.cdx
csChFnd80/10191617512D

 41 45  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (448)
448

>  <Formula> (448)
C30H28FN7O3

>  <MolWeight> (448)
553.5868232

>  <Item Name> (448)
DCC-2036 (Rebastinib)

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S2634

>  <Synonyms> (448)
N/A

>  <Target> (448)
Bcr-Abl

>  <Form> (448)
Free Base

>  <URL> (448)
http://www.selleckchem.com/products/dcc-2036.html

>  <CAS Number> (448)
1020172-07-9

>  <ALogP> (448)
5.14

>  <HBA_Count> (448)
6

>  <HBD_Count> (448)
3

>  <Num_RotatableBonds> (448)
7

>  <Name> (448)
DCC-2036.cdx

$$$$
FELDENE (piroxicam).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (449)
449

>  <Formula> (449)
C15H13N3O4S

>  <MolWeight> (449)
331.34642

>  <Item Name> (449)
Piroxicam (Feldene)

>  <Catalog Number> (449)
S1713

>  <Synonyms> (449)
Roxam

>  <Target> (449)
COX

>  <Form> (449)
Free Base

>  <URL> (449)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

>  <CAS Number> (449)
36322-90-4

>  <ALogP> (449)
0.501

>  <HBA_Count> (449)
4

>  <HBD_Count> (449)
2

>  <Num_RotatableBonds> (449)
2

>  <Name> (449)
FELDENE (piroxicam).cdx

$$$$
GLIPIZIDE (glipizide).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (450)
450

>  <Formula> (450)
C21H27N5O4S

>  <MolWeight> (450)
445.53518

>  <Item Name> (450)
Glipizide (Glucotrol)

>  <Catalog Number> (450)
S1715

>  <Synonyms> (450)
Glucotrol XL

>  <Target> (450)
Others

>  <Form> (450)
Free Base

>  <URL> (450)
http://www.selleckchem.com/products/Glipizide(Glucotrol).html

>  <CAS Number> (450)
29094-61-9

>  <ALogP> (450)
1.902

>  <HBA_Count> (450)
6

>  <HBD_Count> (450)
3

>  <Num_RotatableBonds> (450)
7

>  <Name> (450)
GLIPIZIDE (glipizide).cdx

$$$$
GLYBURIDE (glyburide).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (451)
451

>  <Formula> (451)
C23H28ClN3O5S

>  <MolWeight> (451)
494.00352

>  <Item Name> (451)
Glyburide (Glibenclamide)

>  <Catalog Number> (451)
S1716

>  <Synonyms> (451)
Glibenclamide, Glycron, Glynase, Micronase, Daonil, Semi-Daonil, Euglucon, Delmide

>  <Target> (451)
Others

>  <Form> (451)
Free Base

>  <URL> (451)
http://www.selleckchem.com/products/Glyburide(Diabeta).html

>  <CAS Number> (451)
10238-21-8

>  <ALogP> (451)
4.14

>  <HBA_Count> (451)
5

>  <HBD_Count> (451)
3

>  <Num_RotatableBonds> (451)
8

>  <Name> (451)
GLYBURIDE (glyburide).cdx

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (452)
452

>  <Formula> (452)
C20H32N5O8P

>  <MolWeight> (452)
501.470541

>  <Item Name> (452)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Catalog Number> (452)
S1718

>  <Synonyms> (452)
Bis-POM PMEA, Preveon, Hepsera

>  <Target> (452)
Others

>  <Form> (452)
Free Base

>  <URL> (452)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

>  <CAS Number> (452)
142340-99-6

>  <ALogP> (452)
1.666

>  <HBA_Count> (452)
10

>  <HBD_Count> (452)
1

>  <Num_RotatableBonds> (452)
15

>  <Name> (452)
HEPSERA (adefovir dipivoxil).cdx

$$$$
HIVID (zalcitabine).cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (453)
453

>  <Formula> (453)
C9H13N3O3

>  <MolWeight> (453)
211.21782

>  <Item Name> (453)
Zalcitabine

>  <Catalog Number> (453)
S1719

>  <Synonyms> (453)
Hivid, Dideoxycytidine

>  <Target> (453)
Others

>  <Form> (453)
Free Base

>  <URL> (453)
http://www.selleckchem.com/products/Zalcitabine.html

>  <CAS Number> (453)
7481-89-2

>  <ALogP> (453)
-0.991

>  <HBA_Count> (453)
3

>  <HBD_Count> (453)
2

>  <Num_RotatableBonds> (453)
2

>  <Name> (453)
HIVID (zalcitabine).cdx

$$$$
IMURAN (azathioprine).cdx
csChFnd80/10191617512D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (454)
454

>  <Formula> (454)
C9H7N7O2S

>  <MolWeight> (454)
277.26258

>  <Item Name> (454)
Azathioprine (Azasan, Imuran)

>  <Catalog Number> (454)
S1721

>  <Synonyms> (454)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084

>  <Target> (454)
Others

>  <Form> (454)
Free Base

>  <URL> (454)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

>  <CAS Number> (454)
446-86-6

>  <ALogP> (454)
1.071

>  <HBA_Count> (454)
4

>  <HBD_Count> (454)
1

>  <Num_RotatableBonds> (454)
3

>  <Name> (454)
IMURAN (azathioprine).cdx

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/10191617512D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (455)
455

>  <Formula> (455)
C19H16ClNO4

>  <MolWeight> (455)
357.78764

>  <Item Name> (455)
Indomethacin (Indocid, Indocin)

>  <Catalog Number> (455)
S1723

>  <Synonyms> (455)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (455)
Others

>  <Form> (455)
Free Base

>  <URL> (455)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

>  <CAS Number> (455)
53-86-1

>  <ALogP> (455)
4.235

>  <HBA_Count> (455)
3

>  <HBD_Count> (455)
0

>  <Num_RotatableBonds> (455)
4

>  <Name> (455)
INDOCIN (indomethacin).cdx

$$$$
Levonorgestrel.cdx
csChFnd80/10191617512D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (456)
456

>  <Formula> (456)
C21H28O2

>  <MolWeight> (456)
312.44582

>  <Item Name> (456)
Levonorgestrel (Levonelle)

>  <Catalog Number> (456)
S1727

>  <Synonyms> (456)
Levonelle, D-Norgestrel, Levonova

>  <Target> (456)
Others

>  <Form> (456)
Free Base

>  <URL> (456)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

>  <CAS Number> (456)
797-63-7

>  <ALogP> (456)
4.771

>  <HBA_Count> (456)
1

>  <HBD_Count> (456)
0

>  <Num_RotatableBonds> (456)
1

>  <Name> (456)
Levonorgestrel.cdx

$$$$
LOPID (gemfibrozil).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (457)
457

>  <Formula> (457)
C15H22O3

>  <MolWeight> (457)
250.33338

>  <Item Name> (457)
Gemfibrozil (Lopid)

>  <Catalog Number> (457)
S1729

>  <Synonyms> (457)
Gemcor, Lopid, Jezil, Gen-Fibro

>  <Target> (457)
Others

>  <Form> (457)
Free Base

>  <URL> (457)
http://www.selleckchem.com/products/Gemfibrozil(Lopid).html

>  <CAS Number> (457)
25812-30-0

>  <ALogP> (457)
4.172

>  <HBA_Count> (457)
2

>  <HBD_Count> (457)
0

>  <Num_RotatableBonds> (457)
6

>  <Name> (457)
LOPID (gemfibrozil).cdx

$$$$
LOZOL (indapamide).cdx
csChFnd80/10191617512D

 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
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 23 17  1  0  0  0  0
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M  END
>  <Mol_ID> (458)
458

>  <Formula> (458)
C16H16ClN3O3S

>  <MolWeight> (458)
365.83454

>  <Item Name> (458)
Indapamide (Lozol)

>  <Catalog Number> (458)
S1730

>  <Synonyms> (458)
Arifon, Fludex, Noranat, Veroxil, Tertensif

>  <Target> (458)
Others

>  <Form> (458)
Free Base

>  <URL> (458)
http://www.selleckchem.com/products/Indapamide(Lozol).html

>  <CAS Number> (458)
26807-65-8

>  <ALogP> (458)
2.664

>  <HBA_Count> (458)
3

>  <HBD_Count> (458)
2

>  <Num_RotatableBonds> (458)
3

>  <Name> (458)
LOZOL (indapamide).cdx

$$$$
MEDROL (methylprednisolone).cdx
csChFnd80/10191617512D

 30 33  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (459)
459

>  <Formula> (459)
C22H30O5

>  <MolWeight> (459)
374.4706

>  <Item Name> (459)
Methylprednisolone

>  <Catalog Number> (459)
S1733

>  <Synonyms> (459)
Medrol, Solu-Medrol, Medrone

>  <Target> (459)
Others

>  <Form> (459)
Free Base

>  <URL> (459)
http://www.selleckchem.com/products/Methylprednisolone.html

>  <CAS Number> (459)
83-43-2

>  <ALogP> (459)
1.512

>  <HBA_Count> (459)
2

>  <HBD_Count> (459)
2

>  <Num_RotatableBonds> (459)
2

>  <Name> (459)
MEDROL (methylprednisolone).cdx

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/10191617512D

 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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M  END
>  <Mol_ID> (460)
460

>  <Formula> (460)
C14H13N3O4S2

>  <MolWeight> (460)
351.40072

>  <Item Name> (460)
Meloxicam (Mobic)

>  <Catalog Number> (460)
S1734

>  <Synonyms> (460)
Metacam, Parocin

>  <Target> (460)
Others

>  <Form> (460)
Free Base

>  <URL> (460)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

>  <CAS Number> (460)
71125-38-7

>  <ALogP> (460)
0.255

>  <HBA_Count> (460)
4

>  <HBD_Count> (460)
2

>  <Num_RotatableBonds> (460)
2

>  <Name> (460)
MELOXICAM (meloxicam).cdx

$$$$
Mesna.cdx
csChFnd80/10191617512D

  8  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (461)
461

>  <Formula> (461)
C2H5NaO3S2

>  <MolWeight> (461)
164.17907

>  <Item Name> (461)
Mesna (Uromitexan, Mesnex)

>  <Catalog Number> (461)
S1735

>  <Synonyms> (461)
Uromitexan, Mesnex

>  <Target> (461)
Others

>  <Form> (461)
Free Base

>  <URL> (461)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

>  <CAS Number> (461)
19767-45-4

>  <ALogP> (461)
-2.227

>  <HBA_Count> (461)
0

>  <HBD_Count> (461)
0

>  <Num_RotatableBonds> (461)
2

>  <Name> (461)
Mesna.cdx

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (462)
462

>  <Formula> (462)
C11H15NO5

>  <MolWeight> (462)
241.2405

>  <Item Name> (462)
Methocarbamol (Robaxin)

>  <Catalog Number> (462)
S1736

>  <Synonyms> (462)
Robaxin

>  <Target> (462)
Others

>  <Form> (462)
Free Base

>  <URL> (462)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

>  <CAS Number> (462)
532-03-6

>  <ALogP> (462)
0.916

>  <HBA_Count> (462)
4

>  <HBD_Count> (462)
2

>  <Num_RotatableBonds> (462)
7

>  <Name> (462)
METHOCARBAMOL (methocarbamol).cdx

$$$$
MICARDIS (telmisartan).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (463)
463

>  <Formula> (463)
C33H30N4O2

>  <MolWeight> (463)
514.6169

>  <Item Name> (463)
Telmisartan (Micardis)

>  <Catalog Number> (463)
S1738

>  <Synonyms> (463)
Targit

>  <Target> (463)
Others

>  <Form> (463)
Free Base

>  <URL> (463)
http://www.selleckchem.com/products/Telmisartan(Micardis).html

>  <CAS Number> (463)
144701-48-4

>  <ALogP> (463)
7.799

>  <HBA_Count> (463)
3

>  <HBD_Count> (463)
0

>  <Num_RotatableBonds> (463)
7

>  <Name> (463)
MICARDIS (telmisartan).cdx

$$$$
MINTEZOL (thiabendazole).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (464)
464

>  <Formula> (464)
C10H7N3S

>  <MolWeight> (464)
201.24768

>  <Item Name> (464)
Thiabendazole

>  <Catalog Number> (464)
S1739

>  <Synonyms> (464)
Mintezol, Equizole

>  <Target> (464)
Others

>  <Form> (464)
Free Base

>  <URL> (464)
http://www.selleckchem.com/products/Thiabendazole.html

>  <CAS Number> (464)
148-79-8

>  <ALogP> (464)
2.154

>  <HBA_Count> (464)
2

>  <HBD_Count> (464)
1

>  <Num_RotatableBonds> (464)
1

>  <Name> (464)
MINTEZOL (thiabendazole).cdx

$$$$
MUCINEX (guaifenesin).cdx
csChFnd80/10191617512D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (465)
465

>  <Formula> (465)
C10H14O4

>  <MolWeight> (465)
198.21576

>  <Item Name> (465)
Guaifenesin (Guaiphenesin)

>  <Catalog Number> (465)
S1740

>  <Synonyms> (465)
Guaiphenesin, Glyceryl guaiacolate

>  <Target> (465)
Others

>  <Form> (465)
Free Base

>  <URL> (465)
http://www.selleckchem.com/products/Guaifenesin(Guaiphenesin).html

>  <CAS Number> (465)
93-14-1

>  <ALogP> (465)
0.747

>  <HBA_Count> (465)
2

>  <HBD_Count> (465)
2

>  <Num_RotatableBonds> (465)
5

>  <Name> (465)
MUCINEX (guaifenesin).cdx

$$$$
NEVIRAPINE (nevirapine).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (466)
466

>  <Formula> (466)
C15H14N4O

>  <MolWeight> (466)
266.29786

>  <Item Name> (466)
Nevirapine (Viramune)

>  <Catalog Number> (466)
S1742

>  <Synonyms> (466)
Viramune, BI-RG 587

>  <Target> (466)
Others

>  <Form> (466)
Free Base

>  <URL> (466)
http://www.selleckchem.com/products/Nevirapine(Viramune).html

>  <CAS Number> (466)
129618-40-2

>  <ALogP> (466)
2.293

>  <HBA_Count> (466)
3

>  <HBD_Count> (466)
1

>  <Num_RotatableBonds> (466)
1

>  <Name> (466)
NEVIRAPINE (nevirapine).cdx

$$$$
NEXIUM (esomeprazole magnesium).cdx
csChFnd80/10191617512D

 49 52  0  0  0  0  0  0  0  0999 V2000
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    6.2916    2.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 38 40  2  0  0  0  0
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 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
>  <Mol_ID> (467)
467

>  <Formula> (467)
C34H36MgN6O6S2

>  <MolWeight> (467)
713.12124

>  <Item Name> (467)
Esomeprazole magnesium (Nexium)

>  <Catalog Number> (467)
S1743

>  <Synonyms> (467)
Nexium

>  <Target> (467)
5-alpha Reductase

>  <Form> (467)
Magnesium Salt

>  <URL> (467)
http://www.selleckchem.com/products/Esomeprazole-magnesium(Nexium).html

>  <CAS Number> (467)
161973-10-0

>  <ALogP> (467)
6.1

>  <HBA_Count> (467)
10

>  <HBD_Count> (467)
0

>  <Num_RotatableBonds> (467)
10

>  <Name> (467)
NEXIUM (esomeprazole magnesium).cdx

$$$$
NIMOTOP (nimodipine).cdx
csChFnd80/10191617512D

 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
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 12  7  1  0  0  0  0
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 25 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (468)
468

>  <Formula> (468)
C21H26N2O7

>  <MolWeight> (468)
418.44034

>  <Item Name> (468)
Nimodipine (Nimotop)

>  <Catalog Number> (468)
S1747

>  <Synonyms> (468)
Nimotop

>  <Target> (468)
Others

>  <Form> (468)
Free Base

>  <URL> (468)
http://www.selleckchem.com/products/Nimodipine(Nimotop).html

>  <CAS Number> (468)
66085-59-4

>  <ALogP> (468)
2.361

>  <HBA_Count> (468)
5

>  <HBD_Count> (468)
1

>  <Num_RotatableBonds> (468)
10

>  <Name> (468)
NIMOTOP (nimodipine).cdx

$$$$
OXYTROL (oxybutynin).cdx
csChFnd80/10191617512D

 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
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    1.5397    6.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  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
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 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
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M  END
>  <Mol_ID> (469)
469

>  <Formula> (469)
C22H31NO3

>  <MolWeight> (469)
357.48644

>  <Item Name> (469)
Oxybutynin (Ditropan)

>  <Catalog Number> (469)
S1754

>  <Synonyms> (469)
Ditropan, Lyrinel XL, Oxytrol

>  <Target> (469)
Others

>  <Form> (469)
Free Base

>  <URL> (469)
http://www.selleckchem.com/products/Oxybutynin(Ditropan).html

>  <CAS Number> (469)
5633-20-5

>  <ALogP> (469)
4.646

>  <HBA_Count> (469)
2

>  <HBD_Count> (469)
0

>  <Num_RotatableBonds> (469)
10

>  <Name> (469)
OXYTROL (oxybutynin).cdx

$$$$
Pitavastatin calcium.cdx
csChFnd80/10191617512D

 63 68  0  0  0  0  0  0  0  0999 V2000
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M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (470)
470

>  <Formula> (470)
C50H46CaF2N2O8

>  <MolWeight> (470)
880.9836464

>  <Item Name> (470)
Pitavastatin calcium (Livalo)

>  <Catalog Number> (470)
S1759

>  <Synonyms> (470)
Livalo

>  <Target> (470)
Others

>  <Form> (470)
Calcium

>  <URL> (470)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

>  <CAS Number> (470)
147526-32-7

>  <ALogP> (470)
4.96

>  <HBA_Count> (470)
2

>  <HBD_Count> (470)
4

>  <Num_RotatableBonds> (470)
16

>  <Name> (470)
Pitavastatin calcium.cdx

$$$$
PYRAZINAMIDE (pyrazinamide).cdx
csChFnd80/10191617512D

  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
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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 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> (471)
471

>  <Formula> (471)
C5H5N3O

>  <MolWeight> (471)
123.1127

>  <Item Name> (471)
Pyrazinamide (Pyrazinoic acid amide)

>  <Catalog Number> (471)
S1762

>  <Synonyms> (471)
Pezetamid, Pyrafat, Zinamide, Tebrazid, Pyrafat

>  <Target> (471)
Others

>  <Form> (471)
Free Base

>  <URL> (471)
http://www.selleckchem.com/products/Pyrazinamide(Pyrazinoic-acid-amide).html

>  <CAS Number> (471)
98-96-4

>  <ALogP> (471)
-1.041

>  <HBA_Count> (471)
3

>  <HBD_Count> (471)
1

>  <Num_RotatableBonds> (471)
1

>  <Name> (471)
PYRAZINAMIDE (pyrazinamide).cdx

$$$$
QUETIAPINE FUMARATE (quetiapine fumarate).cdx
csChFnd80/10191617512D

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 14  9  1  0  0  0  0
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 61 62  1  0  0  0  0
M  END
>  <Mol_ID> (472)
472

>  <Formula> (472)
C46H54N6O8S2

>  <MolWeight> (472)
883.08636

>  <Item Name> (472)
Quetiapine fumarate (Seroquel)

>  <Catalog Number> (472)
S1763

>  <Synonyms> (472)
ICI-204636, ZD 5077, ZM 204636, Seroquel XR

>  <Target> (472)
Dopamine Receptor

>  <Form> (472)
Fumarate

>  <URL> (472)
http://www.selleckchem.com/products/Quetiapine-fumarate(Seroquel).html

>  <CAS Number> (472)
111974-72-2

>  <ALogP> (472)
-0.718

>  <HBA_Count> (472)
6

>  <HBD_Count> (472)
2

>  <Num_RotatableBonds> (472)
14

>  <Name> (472)
QUETIAPINE FUMARATE (quetiapine fumarate).cdx

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/10191617512D

 42 45  0  0  0  0  0  0  0  0999 V2000
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   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
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M  END
>  <Mol_ID> (473)
474

>  <Formula> (473)
C25H28N6O7S3

>  <MolWeight> (473)
620.72082

>  <Item Name> (473)
Cefditoren pivoxil

>  <Catalog Number> (473)
S1768

>  <Synonyms> (473)
Spectracef , Meiact

>  <Target> (473)
5-alpha Reductase

>  <Form> (473)
Free Base

>  <URL> (473)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

>  <CAS Number> (473)
117467-28-4

>  <ALogP> (473)
1.926

>  <HBA_Count> (473)
10

>  <HBD_Count> (473)
2

>  <Num_RotatableBonds> (473)
12

>  <Name> (473)
SPECTRACEF (cefditoren pivoxil).cdx

$$$$
SULFADIAZINE (sulfadiazine).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (474)
475

>  <Formula> (474)
C10H10N4O2S

>  <MolWeight> (474)
250.277

>  <Item Name> (474)
Sulfadiazine

>  <Catalog Number> (474)
S1770

>  <Synonyms> (474)
Adiazin, Adiazine, Debenal, Liquadiazine

>  <Target> (474)
Others

>  <Form> (474)
Free Base

>  <URL> (474)
http://www.selleckchem.com/products/Sulfadiazine.html

>  <CAS Number> (474)
68-35-9

>  <ALogP> (474)
0.313

>  <HBA_Count> (474)
4

>  <HBD_Count> (474)
2

>  <Num_RotatableBonds> (474)
3

>  <Name> (474)
SULFADIAZINE (sulfadiazine).cdx

$$$$
TARACTAN (chlorprothixene).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (475)
476

>  <Formula> (475)
C18H18ClNS

>  <MolWeight> (475)
315.86022

>  <Item Name> (475)
Chlorprothixene

>  <Catalog Number> (475)
S1771

>  <Synonyms> (475)
Cloxan, Taractan, Truxal

>  <Target> (475)
Others

>  <Form> (475)
Free Base

>  <URL> (475)
http://www.selleckchem.com/products/Chlorprothixene.html

>  <CAS Number> (475)
113-59-7

>  <ALogP> (475)
5.123

>  <HBA_Count> (475)
0

>  <HBD_Count> (475)
0

>  <Num_RotatableBonds> (475)
3

>  <Name> (475)
TARACTAN (chlorprothixene).cdx

$$$$
TERRAMYCIN (oxytetracycline).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (476)
477

>  <Formula> (476)
C22H24N2O9

>  <MolWeight> (476)
460.43396

>  <Item Name> (476)
Oxytetracycline (Terramycin)

>  <Catalog Number> (476)
S1773

>  <Synonyms> (476)
Terramycin, Liquamycin

>  <Target> (476)
NULL

>  <Form> (476)
Free Base

>  <URL> (476)
http://www.selleckchem.com/products/Oxytetracycline(Terramycin).html

>  <CAS Number> (476)
79-57-2

>  <ALogP> (476)
-1.904

>  <HBA_Count> (476)
3

>  <HBD_Count> (476)
5

>  <Num_RotatableBonds> (476)
2

>  <Name> (476)
TERRAMYCIN (oxytetracycline).cdx

$$$$
TRECATOR (ethionamide).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (477)
478

>  <Formula> (477)
C8H10N2S

>  <MolWeight> (477)
166.2434

>  <Item Name> (477)
Ethionamide

>  <Catalog Number> (477)
S1777

>  <Synonyms> (477)
2-ethylthioisonicotinamide, Trecator SC, Amidazine

>  <Target> (477)
Others

>  <Form> (477)
Free Base

>  <URL> (477)
http://www.selleckchem.com/products/Ethionamide.html

>  <CAS Number> (477)
536-33-4

>  <ALogP> (477)
1.498

>  <HBA_Count> (477)
1

>  <HBD_Count> (477)
1

>  <Num_RotatableBonds> (477)
2

>  <Name> (477)
TRECATOR (ethionamide).cdx

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (478)
479

>  <Formula> (478)
C10H11F3N2O5

>  <MolWeight> (478)
296.1999496

>  <Item Name> (478)
Trifluridine (Viroptic)

>  <Catalog Number> (478)
S1778

>  <Synonyms> (478)
Viroptic, Trifluorothymidine

>  <Target> (478)
NULL

>  <Form> (478)
Free Base

>  <URL> (478)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

>  <CAS Number> (478)
70-00-8

>  <ALogP> (478)
-0.782

>  <HBA_Count> (478)
3

>  <HBD_Count> (478)
3

>  <Num_RotatableBonds> (478)
3

>  <Name> (478)
TRIFLURIDINE (trifluridine).cdx

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (479)
480

>  <Formula> (479)
C8H12N4O5

>  <MolWeight> (479)
244.20468

>  <Item Name> (479)
Azacitidine (Vidaza)

>  <Catalog Number> (479)
S1782

>  <Synonyms> (479)
5-azacytidine, Mylosar, Ladakamycin

>  <Target> (479)
DNA/RNA Synthesis

>  <Form> (479)
Free Base

>  <URL> (479)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

>  <CAS Number> (479)
320-67-2

>  <ALogP> (479)
-2.505

>  <HBA_Count> (479)
4

>  <HBD_Count> (479)
4

>  <Num_RotatableBonds> (479)
2

>  <Name> (479)
VIDAZA (azacitidine).cdx

$$$$
VIRA-A (vidarabine).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (480)
481

>  <Formula> (480)
C10H13N5O4

>  <MolWeight> (480)
267.24132

>  <Item Name> (480)
Vidarabine (Vira-A)

>  <Catalog Number> (480)
S1784

>  <Synonyms> (480)
Vira-A

>  <Target> (480)
5-alpha Reductase

>  <Form> (480)
Free Base

>  <URL> (480)
http://www.selleckchem.com/products/Vidarabine(Vira-A).html

>  <CAS Number> (480)
5536-17-4

>  <ALogP> (480)
-1.881

>  <HBA_Count> (480)
4

>  <HBD_Count> (480)
4

>  <Num_RotatableBonds> (480)
2

>  <Name> (480)
VIRA-A (vidarabine).cdx

$$$$
VUMON (teniposide).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (481)
482

>  <Formula> (481)
C32H32O13S

>  <MolWeight> (481)
656.65368

>  <Item Name> (481)
Teniposide (Vumon)

>  <Catalog Number> (481)
S1787

>  <Synonyms> (481)
Vumon, VM-26, Vehem, NSC 122819

>  <Target> (481)
Others

>  <Form> (481)
Free Base

>  <URL> (481)
http://www.selleckchem.com/products/Teniposide(Vumon).html

>  <CAS Number> (481)
29767-20-2

>  <ALogP> (481)
2.516

>  <HBA_Count> (481)
10

>  <HBD_Count> (481)
3

>  <Num_RotatableBonds> (481)
6

>  <Name> (481)
VUMON (teniposide).cdx

$$$$
XIFAXAN (rifaximin).cdx
csChFnd80/10191617512D

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    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> (482)
483

>  <Formula> (482)
C43H51N3O11

>  <MolWeight> (482)
785.87854

>  <Item Name> (482)
Rifaximin (Xifaxan)

>  <Catalog Number> (482)
S1790

>  <Synonyms> (482)
Rifacol, Fatroximin

>  <Target> (482)
Others

>  <Form> (482)
Free Base

>  <URL> (482)
http://www.selleckchem.com/products/Rifaximin(Xifaxan).html

>  <CAS Number> (482)
80621-81-4

>  <ALogP> (482)
4.805

>  <HBA_Count> (482)
8

>  <HBD_Count> (482)
5

>  <Num_RotatableBonds> (482)
3

>  <Name> (482)
XIFAXAN (rifaximin).cdx

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/10191617512D

 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> (483)
484

>  <Formula> (483)
C25H38O5

>  <MolWeight> (483)
418.56622

>  <Item Name> (483)
Simvastatin (Zocor)

>  <Catalog Number> (483)
S1792

>  <Synonyms> (483)
Simlup, Simcard, Simvacor, Simvoget, Zorced

>  <Target> (483)
Others

>  <Form> (483)
Free Base

>  <URL> (483)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

>  <CAS Number> (483)
79902-63-9

>  <ALogP> (483)
4.634

>  <HBA_Count> (483)
4

>  <HBD_Count> (483)
1

>  <Num_RotatableBonds> (483)
7

>  <Name> (483)
ZOCOR (simvastatin).cdx

$$$$
ALTACE (ramipril).cdx
csChFnd80/10191617512D

 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> (484)
485

>  <Formula> (484)
C23H32N2O5

>  <MolWeight> (484)
416.51058

>  <Item Name> (484)
Ramipril (Altace)

>  <Catalog Number> (484)
S1793

>  <Synonyms> (484)
Tritace

>  <Target> (484)
RAAS

>  <Form> (484)
Free Base

>  <URL> (484)
http://www.selleckchem.com/products/Ramipril(Altace).html

>  <CAS Number> (484)
87333-19-5

>  <ALogP> (484)
0.308

>  <HBA_Count> (484)
4

>  <HBD_Count> (484)
1

>  <Num_RotatableBonds> (484)
10

>  <Name> (484)
ALTACE (ramipril).cdx

$$$$
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx
csChFnd80/10191617512D

 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> (485)
486

>  <Formula> (485)
C20H21ClO4

>  <MolWeight> (485)
360.83134

>  <Item Name> (485)
Fenofibrate (Tricor, Trilipix)

>  <Catalog Number> (485)
S1794

>  <Synonyms> (485)
Antara, Fenoglide, Fibricor, Lipofen, Lofibra, Triglide

>  <Target> (485)
NULL

>  <Form> (485)
Free Base

>  <URL> (485)
http://www.selleckchem.com/products/Fenofibrate(Tricor).html

>  <CAS Number> (485)
49562-28-9

>  <ALogP> (485)
5.111

>  <HBA_Count> (485)
4

>  <HBD_Count> (485)
0

>  <Num_RotatableBonds> (485)
7

>  <Name> (485)
FENOFIBRATE (MICRONIZED) (fenofibrate).cdx

$$$$
RANEXA (ranolazine).cdx
csChFnd80/10191617512D

 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
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    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> (486)
487

>  <Formula> (486)
C24H33N3O4

>  <MolWeight> (486)
427.53652

>  <Item Name> (486)
Ranolazine (Ranexa)

>  <Catalog Number> (486)
S1799

>  <Synonyms> (486)
Ranexa

>  <Target> (486)
Others

>  <Form> (486)
Free Base

>  <URL> (486)
http://www.selleckchem.com/products/Ranolazine(Ranexa).html

>  <CAS Number> (486)
95635-55-5

>  <ALogP> (486)
2.991

>  <HBA_Count> (486)
3

>  <HBD_Count> (486)
2

>  <Num_RotatableBonds> (486)
9

>  <Name> (486)
RANEXA (ranolazine).cdx

$$$$
RANITIDINE (ranitidine).cdx
csChFnd80/10191617512D

 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> (487)
488

>  <Formula> (487)
C13H23ClN4O3S

>  <MolWeight> (487)
350.86472

>  <Item Name> (487)
Ranitidine (Zantac)

>  <Catalog Number> (487)
S1801

>  <Synonyms> (487)
Azantac

>  <Target> (487)
NULL

>  <Form> (487)
Hydrochloride

>  <URL> (487)
http://www.selleckchem.com/products/Ranitidine-hydrochloride(Zantac).html

>  <CAS Number> (487)
66357-59-3

>  <ALogP> (487)
1.421

>  <HBA_Count> (487)
1

>  <HBD_Count> (487)
2

>  <Num_RotatableBonds> (487)
10

>  <Name> (487)
RANITIDINE (ranitidine).cdx

$$$$
Acipimox.cdx
csChFnd80/10191617512D

 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
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  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> (488)
489

>  <Formula> (488)
C6H6N2O3

>  <MolWeight> (488)
154.12344

>  <Item Name> (488)
Acipimox

>  <Catalog Number> (488)
S1806

>  <Synonyms> (488)
K-9321, Olbemox, Olbetam

>  <Target> (488)
Others

>  <Form> (488)
Free Base

>  <URL> (488)
http://www.selleckchem.com/products/Acipimox.html

>  <CAS Number> (488)
51037-30-0

>  <ALogP> (488)
-0.975

>  <HBA_Count> (488)
2

>  <HBD_Count> (488)
0

>  <Num_RotatableBonds> (488)
1

>  <Name> (488)
Acipimox.cdx

$$$$
Acyclovir.cdx
csChFnd80/10191617512D

 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> (489)
490

>  <Formula> (489)
C8H11N5O3

>  <MolWeight> (489)
225.20464

>  <Item Name> (489)
Acyclovir (Aciclovir)

>  <Catalog Number> (489)
S1807

>  <Synonyms> (489)
Aciclovir, Acycloguanosine, Zovirax

>  <Target> (489)
Others

>  <Form> (489)
Free Base

>  <URL> (489)
http://www.selleckchem.com/products/Acyclovir(Aciclovir).html

>  <CAS Number> (489)
59277-89-3

>  <ALogP> (489)
-1.423

>  <HBA_Count> (489)
4

>  <HBD_Count> (489)
3

>  <Num_RotatableBonds> (489)
4

>  <Name> (489)
Acyclovir.cdx

$$$$
ADALAT (nifedipine).cdx
csChFnd80/10191617512D

 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> (490)
491

>  <Formula> (490)
C17H18N2O6

>  <MolWeight> (490)
346.33462

>  <Item Name> (490)
Nifedipine (Adalat)

>  <Catalog Number> (490)
S1808

>  <Synonyms> (490)
Anifed, Afeditab CR, Nifediac, Nifedical, Procardia

>  <Target> (490)
Others

>  <Form> (490)
Free Base

>  <URL> (490)
http://www.selleckchem.com/products/Nifedipine(Adalat).html

>  <CAS Number> (490)
21829-25-4

>  <ALogP> (490)
1.766

>  <HBA_Count> (490)
4

>  <HBD_Count> (490)
1

>  <Num_RotatableBonds> (490)
6

>  <Name> (490)
ADALAT (nifedipine).cdx

$$$$
Amiloride hydrochloride.cdx
csChFnd80/10191617512D

 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
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  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> (491)
492

>  <Formula> (491)
C6H9Cl2N7O

>  <MolWeight> (491)
266.08796

>  <Item Name> (491)
Amiloride hydrochloride (Midamor)

>  <Catalog Number> (491)
S1811

>  <Synonyms> (491)
Midamor, Colectril, Amipramizide, Guanamprazine hydrochloride

>  <Target> (491)
Others

>  <Form> (491)
Hydrochloride

>  <URL> (491)
http://www.selleckchem.com/products/Amiloride-hydrochloride(Midamor).html

>  <CAS Number> (491)
2016-88-8

>  <ALogP> (491)
-0.366

>  <HBA_Count> (491)
3

>  <HBD_Count> (491)
4

>  <Num_RotatableBonds> (491)
2

>  <Name> (491)
Amiloride hydrochloride.cdx

$$$$
Azatadine dimaleate.cdx
csChFnd80/10191617512D

 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
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 16 21  1  0  0  0  0
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 11 19  2  0  0  0  0
 23 24  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  3  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
M  CFW  26 B_NG_STER 3
M  CFW  33 B_NG_STER 3
M  END
>  <Mol_ID> (492)
493

>  <Formula> (492)
C28H30N2O8

>  <MolWeight> (492)
522.5464

>  <Item Name> (492)
Azatadine maleate

>  <Catalog Number> (492)
S3186

>  <Synonyms> (492)
N/A

>  <Target> (492)
Histamine Receptor

>  <Form> (492)
Maleate

>  <URL> (492)
http://www.selleckchem.com/products/azatadine-dimaleate.html

>  <CAS Number> (492)
3978-86-7

>  <ALogP> (492)
1.128

>  <HBA_Count> (492)
5

>  <HBD_Count> (492)
0

>  <Num_RotatableBonds> (492)
4

>  <Name> (492)
Azatadine dimaleate.cdx

$$$$
Baricitinib.cdx
csChFnd80/10191617512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.7433    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
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  3  6  1  0  0  0  0
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  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
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 11 17  1  0  0  0  0
  3  8  1  0  0  0  0
 22 23  2  0  0  0  0
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 22 25  1  0  0  0  0
  1 22  1  0  0  0  0
M  END
>  <Mol_ID> (493)
494

>  <Formula> (493)
C16H17N7O2S

>  <MolWeight> (493)
371.41688

>  <Item Name> (493)
Baricitinib (LY3009104)

>  <Catalog Number> (493)
S2851

>  <Synonyms> (493)
INCB 28050

>  <Target> (493)
JAK

>  <Form> (493)
Free Base

>  <URL> (493)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

>  <CAS Number> (493)
1187594-09-7

>  <ALogP> (493)
0.36

>  <HBA_Count> (493)
5

>  <HBD_Count> (493)
1

>  <Num_RotatableBonds> (493)
5

>  <Name> (493)
Baricitinib.cdx

$$$$
CTEP.cdx
csChFnd80/10191617512D

 27 29  0  0  0  0  0  0  0  0999 V2000
   13.2656    4.2385    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> (494)
495

>  <Formula> (494)
C19H13ClF3N3O

>  <MolWeight> (494)
391.7742296

>  <Item Name> (494)
CTEP

>  <Catalog Number> (494)
S2861

>  <Target> (494)
GluR

>  <Form> (494)
Free Base

>  <URL> (494)
http://www.selleckchem.com/products/ctep.html

>  <CAS Number> (494)
871362-31-1

>  <ALogP> (494)
6.286

>  <HBA_Count> (494)
3

>  <HBD_Count> (494)
0

>  <Num_RotatableBonds> (494)
5

>  <Name> (494)
CTEP.cdx

$$$$
Amlodipine besylate.cdx
csChFnd80/10191617512D

 38 39  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (495)
496

>  <Formula> (495)
C26H31ClN2O8S

>  <MolWeight> (495)
567.05094

>  <Item Name> (495)
Amlodipine besylate (Norvasc)

>  <Catalog Number> (495)
S1813

>  <Synonyms> (495)
Istin

>  <Target> (495)
Others

>  <Form> (495)
Besylate

>  <URL> (495)
selleckchem.com/products/Amlodipine-besylate(Norvasc).html

>  <CAS Number> (495)
111470-99-6

>  <ALogP> (495)
2.739

>  <HBA_Count> (495)
5

>  <HBD_Count> (495)
2

>  <Num_RotatableBonds> (495)
11

>  <Name> (495)
Amlodipine besylate.cdx

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (496)
497

>  <Formula> (496)
C9H5Cl2NO

>  <MolWeight> (496)
214.0481

>  <Item Name> (496)
Chloroxine

>  <Catalog Number> (496)
S1839

>  <Synonyms> (496)
Capitrol

>  <Target> (496)
Others

>  <Form> (496)
Free Base

>  <URL> (496)
http://www.selleckchem.com/products/Chloroxine.html

>  <CAS Number> (496)
773-76-2

>  <ALogP> (496)
3.103

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1

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1

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0

>  <Name> (496)
CAPITROL (chloroxine).cdx

$$$$
CEENU (lomustine).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (497)
498

>  <Formula> (497)
C9H16ClN3O2

>  <MolWeight> (497)
233.69524

>  <Item Name> (497)
Lomustine (CeeNU)

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S1840

>  <Synonyms> (497)
CCNU

>  <Target> (497)
Others

>  <Form> (497)
Free Base

>  <URL> (497)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

>  <CAS Number> (497)
13010-47-4

>  <ALogP> (497)
2.394

>  <HBA_Count> (497)
2

>  <HBD_Count> (497)
1

>  <Num_RotatableBonds> (497)
4

>  <Name> (497)
CEENU (lomustine).cdx

$$$$
CHENIX (chenodiol).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (498)
499

>  <Formula> (498)
C24H40O4

>  <MolWeight> (498)
392.572

>  <Item Name> (498)
Chenodeoxycholic acid

>  <Catalog Number> (498)
S1843

>  <Synonyms> (498)
Chenodiol, Chenodesoxycholic acid, Chenocholic acid

>  <Target> (498)
NULL

>  <Form> (498)
Free Base

>  <URL> (498)
http://www.selleckchem.com/products/Chenodeoxycholic-acid.html

>  <CAS Number> (498)
474-25-9

>  <ALogP> (498)
4.014

>  <HBA_Count> (498)
1

>  <HBD_Count> (498)
2

>  <Num_RotatableBonds> (498)
4

>  <Name> (498)
CHENIX (chenodiol).cdx

$$$$
cimetidine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (499)
500

>  <Formula> (499)
C10H16N6S

>  <MolWeight> (499)
252.33924

>  <Item Name> (499)
Cimetidine (Tagamet)

>  <Catalog Number> (499)
S1845

>  <Synonyms> (499)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil

>  <Target> (499)
NULL

>  <Form> (499)
Free Base

>  <URL> (499)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

>  <CAS Number> (499)
51481-61-9

>  <ALogP> (499)
0.007

>  <HBA_Count> (499)
2

>  <HBD_Count> (499)
3

>  <Num_RotatableBonds> (499)
7

>  <Name> (499)
cimetidine.cdx

$$$$
clemastine fumarate.cdx
csChFnd80/10191617512D

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501

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C25H30ClNO5

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Clemastine Fumarate

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S1847

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Tavist, Agasten

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Histamine Receptor

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Free Base

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14976-57-9

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$$$$
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csChFnd80/10191617512D

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C15H10O4

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Daidzein

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N/A

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Free Base

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486-66-8

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Daidzein.cdx

$$$$
Methylthiouracil.cdx
csChFnd80/10191617512D

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Methylthiouracil.cdx

$$$$
LANIAZID (isoniazid).cdx
csChFnd80/10191617512D

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504

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C6H7N3O

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Isoniazid (Tubizid)

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Tubizid, Laniazid, Nydrazid, Isonicotinylhydrazine

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Free Base

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http://www.selleckchem.com/products/Isoniazid(Tubizid).html

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54-85-3

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LANIAZID (isoniazid).cdx

$$$$
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csChFnd80/10191617512D

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>  <Item Name> (504)
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Levaquin, Tavanic

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http://www.selleckchem.com/products/Levofloxacin(Levaquin).html

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LEVOFLOXACIN (levofloxacin).cdx

$$$$
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 31 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
>  <Mol_ID> (505)
506

>  <Formula> (505)
C24H32N2O9

>  <MolWeight> (505)
492.51888

>  <Item Name> (505)
Enalapril maleate (Vasotec)

>  <Catalog Number> (505)
S1941

>  <Synonyms> (505)
Glioten, Renitec

>  <Target> (505)
Opioid Receptor

>  <Form> (505)
Maleate

>  <URL> (505)
http://www.selleckchem.com/products/Enalapril-maleate(Vasotec).html

>  <CAS Number> (505)
76095-16-4

>  <ALogP> (505)
-0.502

>  <HBA_Count> (505)
6

>  <HBD_Count> (505)
1

>  <Num_RotatableBonds> (505)
12

>  <Name> (505)
LEXXEL (enalapril maleate).cdx

$$$$
MENADIONE (menadione).cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (506)
507

>  <Formula> (506)
C11H8O2

>  <MolWeight> (506)
172.18002

>  <Item Name> (506)
Menadione

>  <Catalog Number> (506)
S1949

>  <Synonyms> (506)
Vitamin K3

>  <Target> (506)
Others

>  <Form> (506)
Free Base

>  <URL> (506)
http://www.selleckchem.com/products/Menadione.html

>  <CAS Number> (506)
58-27-5

>  <ALogP> (506)
2.204

>  <HBA_Count> (506)
2

>  <HBD_Count> (506)
0

>  <Num_RotatableBonds> (506)
0

>  <Name> (506)
MENADIONE (menadione).cdx

$$$$
Methoxsalen.cdx
csChFnd80/10191617512D

 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
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 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (507)
508

>  <Formula> (507)
C12H8O4

>  <MolWeight> (507)
216.18952

>  <Item Name> (507)
Methoxsalen (Oxsoralen)

>  <Catalog Number> (507)
S1952

>  <Synonyms> (507)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (507)
Others

>  <Form> (507)
Free Base

>  <URL> (507)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

>  <CAS Number> (507)
298-81-7

>  <ALogP> (507)
2.187

>  <HBA_Count> (507)
4

>  <HBD_Count> (507)
0

>  <Num_RotatableBonds> (507)
1

>  <Name> (507)
Methoxsalen.cdx

$$$$
Miconazole nitrate.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (508)
509

>  <Formula> (508)
C18H15Cl4N3O4

>  <MolWeight> (508)
479.1414

>  <Item Name> (508)
Miconazole nitrate

>  <Catalog Number> (508)
S1956

>  <Synonyms> (508)
Fungisdin, Albistat, Andergin, Daktacort

>  <Target> (508)
Others

>  <Form> (508)
Nitrate

>  <URL> (508)
http://www.selleckchem.com/products/Miconazole-nitrate.html

>  <CAS Number> (508)
22832-87-7

>  <ALogP> (508)
4.387

>  <HBA_Count> (508)
2

>  <HBD_Count> (508)
0

>  <Num_RotatableBonds> (508)
6

>  <Name> (508)
Miconazole nitrate.cdx

$$$$
MYSOLINE (primidone).cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (509)
510

>  <Formula> (509)
C12H14N2O2

>  <MolWeight> (509)
218.25176

>  <Item Name> (509)
Primidone (Mysoline)

>  <Catalog Number> (509)
S1965

>  <Synonyms> (509)
Mysoline, Neurosyn, Mylepsin

>  <Target> (509)
Others

>  <Form> (509)
Free Base

>  <URL> (509)
http://www.selleckchem.com/products/Primidone(Mysoline).html

>  <CAS Number> (509)
125-33-7

>  <ALogP> (509)
0.931

>  <HBA_Count> (509)
2

>  <HBD_Count> (509)
2

>  <Num_RotatableBonds> (509)
2

>  <Name> (509)
MYSOLINE (primidone).cdx

$$$$
Nefiracetam.cdx
csChFnd80/10191617512D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (510)
511

>  <Formula> (510)
C14H18N2O2

>  <MolWeight> (510)
246.30492

>  <Item Name> (510)
Nefiracetam (Translon)

>  <Catalog Number> (510)
S1969

>  <Synonyms> (510)
DM 9384, Translon, DZL-221

>  <Target> (510)
GABA Receptor

>  <Form> (510)
Free Base

>  <URL> (510)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

>  <CAS Number> (510)
77191-36-7

>  <ALogP> (510)
1.443

>  <HBA_Count> (510)
2

>  <HBD_Count> (510)
1

>  <Num_RotatableBonds> (510)
3

>  <Name> (510)
Nefiracetam.cdx

$$$$
Nicorandil.cdx
csChFnd80/10191617512D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (511)
512

>  <Formula> (511)
C8H9N3O4

>  <MolWeight> (511)
211.17476

>  <Item Name> (511)
Nicorandil (Ikorel)

>  <Catalog Number> (511)
S1971

>  <Synonyms> (511)
Ikorel, Dancor, Nikoran, Aprior, Nitorubin, Sigmart

>  <Target> (511)
Others

>  <Form> (511)
Free Base

>  <URL> (511)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

>  <CAS Number> (511)
65141-46-0

>  <ALogP> (511)
1.758

>  <HBA_Count> (511)
3

>  <HBD_Count> (511)
1

>  <Num_RotatableBonds> (511)
5

>  <Name> (511)
Nicorandil.cdx

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (512)
513

>  <Formula> (512)
C32H37NO8

>  <MolWeight> (512)
563.63808

>  <Item Name> (512)
Tamoxifen Citrate (Nolvadex)

>  <Catalog Number> (512)
S1972

>  <Synonyms> (512)
Istubal

>  <Target> (512)
Estrogen/progestogen Receptor

>  <Form> (512)
Citrate

>  <URL> (512)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

>  <CAS Number> (512)
54965-24-1

>  <ALogP> (512)
1.966

>  <HBA_Count> (512)
4

>  <HBD_Count> (512)
0

>  <Num_RotatableBonds> (512)
13

>  <Name> (512)
Nolvadex (Tamoxifen Citrate).cdx

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/10191617512D

 28 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (513)
514

>  <Formula> (513)
C18H24BrNO4

>  <MolWeight> (513)
398.29146

>  <Item Name> (513)
Methscopolamine (Pamine)

>  <Catalog Number> (513)
S1978

>  <Synonyms> (513)
N/A

>  <Target> (513)
AChR

>  <Form> (513)
Bromide

>  <URL> (513)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

>  <CAS Number> (513)
155-41-9

>  <ALogP> (513)
-2.949

>  <HBA_Count> (513)
3

>  <HBD_Count> (513)
1

>  <Num_RotatableBonds> (513)
5

>  <Name> (513)
PAMINE (methscopolamine bromide).cdx

$$$$
PROPYLTHIOURACIL (propylthiouracil).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (514)
515

>  <Formula> (514)
C7H10N2OS

>  <MolWeight> (514)
170.2321

>  <Item Name> (514)
Propylthiouracil

>  <Catalog Number> (514)
S1988

>  <Synonyms> (514)
6-n-Propylthiouracil

>  <Target> (514)
Others

>  <Form> (514)
Free Base

>  <URL> (514)
http://www.selleckchem.com/products/Propylthiouracil.html

>  <CAS Number> (514)
51-52-5

>  <ALogP> (514)
1.575

>  <HBA_Count> (514)
1

>  <HBD_Count> (514)
2

>  <Num_RotatableBonds> (514)
2

>  <Name> (514)
PROPYLTHIOURACIL (propylthiouracil).cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (515)
516

>  <Formula> (515)
C23H23ClFNO5

>  <MolWeight> (515)
447.8838232

>  <Item Name> (515)
Elvitegravir (GS-9137)

>  <Catalog Number> (515)
S2001

>  <Synonyms> (515)
N/A

>  <Target> (515)
Integrase

>  <Form> (515)
Free Base

>  <URL> (515)
http://www.selleckchem.com/products/Elvitegravir.html

>  <CAS Number> (515)
697761-98-1

>  <ALogP> (515)
4.665

>  <HBA_Count> (515)
3

>  <HBD_Count> (515)
1

>  <Num_RotatableBonds> (515)
7

>  <Name> (515)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (516)
517

>  <Formula> (516)
C29H41F2N5O

>  <MolWeight> (516)
513.6655464

>  <Item Name> (516)
Maraviroc

>  <Catalog Number> (516)
S2003

>  <Synonyms> (516)
UK-427857, Celsentri

>  <Target> (516)
CCR5

>  <Form> (516)
Free Base

>  <URL> (516)
http://www.selleckchem.com/products/Maraviroc.html

>  <CAS Number> (516)
376348-65-1

>  <ALogP> (516)
3.921

>  <HBA_Count> (516)
3

>  <HBD_Count> (516)
1

>  <Num_RotatableBonds> (516)
8

>  <Name> (516)
untitled.cdx

$$$$
Raltegravir.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (517)
518

>  <Formula> (517)
C20H21FN6O5

>  <MolWeight> (517)
444.4163432

>  <Item Name> (517)
Raltegravir (MK-0518)

>  <Catalog Number> (517)
S2005

>  <Synonyms> (517)
Isentress

>  <Target> (517)
Integrase

>  <Form> (517)
Free Base

>  <URL> (517)
http://www.selleckchem.com/products/Raltegravir-(MK-0518).html

>  <CAS Number> (517)
518048-05-0

>  <ALogP> (517)
-0.291

>  <HBA_Count> (517)
7

>  <HBD_Count> (517)
3

>  <Num_RotatableBonds> (517)
6

>  <Name> (517)
Raltegravir.cdx

$$$$
pyrimethamine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (518)
519

>  <Formula> (518)
C12H13ClN4

>  <MolWeight> (518)
248.71142

>  <Item Name> (518)
Pyrimethamine

>  <Catalog Number> (518)
S2006

>  <Synonyms> (518)
Daraprim

>  <Target> (518)
NULL

>  <Form> (518)
Free Base

>  <URL> (518)
http://www.selleckchem.com/products/Pyrimethamine.html

>  <CAS Number> (518)
58-14-0

>  <ALogP> (518)
2.75

>  <HBA_Count> (518)
2

>  <HBD_Count> (518)
2

>  <Num_RotatableBonds> (518)
2

>  <Name> (518)
pyrimethamine.cdx

$$$$
Sulindac.cdx
csChFnd80/10191617512D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (519)
520

>  <Formula> (519)
C20H17FO3S

>  <MolWeight> (519)
356.4105832

>  <Item Name> (519)
Sulindac (Clinoril)

>  <Catalog Number> (519)
S2007

>  <Synonyms> (519)
Clinoril, Aflodac, Sulreuma

>  <Target> (519)
NULL

>  <Form> (519)
Free Base

>  <URL> (519)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

>  <CAS Number> (519)
38194-50-2

>  <ALogP> (519)
3.639

>  <HBA_Count> (519)
2

>  <HBD_Count> (519)
0

>  <Num_RotatableBonds> (519)
4

>  <Name> (519)
Sulindac.cdx

$$$$
Sclareolide.cdx
csChFnd80/10191617512D

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    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> (520)
521

>  <Formula> (520)
C16H26O2

>  <MolWeight> (520)
250.37644

>  <Item Name> (520)
Sclareolide (Norambreinolide)

>  <Catalog Number> (520)
S2355

>  <Synonyms> (520)
Norambreinolide

>  <Target> (520)
Others

>  <Form> (520)
Free Base

>  <URL> (520)
http://www.selleckchem.com/products/Sclareolide(Norambreinolide).html

>  <CAS Number> (520)
564-20-5

>  <ALogP> (520)
3.495

>  <HBA_Count> (520)
2

>  <HBD_Count> (520)
0

>  <Num_RotatableBonds> (520)
0

>  <Name> (520)
Sclareolide.cdx

$$$$
Shikimic acid.cdx
csChFnd80/10191617512D

 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> (521)
522

>  <Formula> (521)
C7H10O5

>  <MolWeight> (521)
174.1513

>  <Item Name> (521)
Shikimic acid (Shikimate)

>  <Catalog Number> (521)
S2356

>  <Synonyms> (521)
Shikimate, Bracken fern toxic component, L-Shikimic acid

>  <Target> (521)
Others

>  <Form> (521)
Free Base

>  <URL> (521)
http://www.selleckchem.com/products/Shikimic-acid(Shikimate).html

>  <CAS Number> (521)
138-59-0

>  <ALogP> (521)
-1.154

>  <HBA_Count> (521)
1

>  <HBD_Count> (521)
3

>  <Num_RotatableBonds> (521)
1

>  <Name> (521)
Shikimic acid.cdx

$$$$
Silibinin.cdx
csChFnd80/10191617512D

 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> (522)
523

>  <Formula> (522)
C25H22O10

>  <MolWeight> (522)
482.43618

>  <Item Name> (522)
Silibinin (Silybin)

>  <Catalog Number> (522)
S2357

>  <Synonyms> (522)
Silybin

>  <Target> (522)
Others

>  <Form> (522)
Free Base

>  <URL> (522)
http://www.selleckchem.com/products/Silibinin(Silybin).html

>  <CAS Number> (522)
22888-70-6

>  <ALogP> (522)
2.592

>  <HBA_Count> (522)
5

>  <HBD_Count> (522)
5

>  <Num_RotatableBonds> (522)
4

>  <Name> (522)
Silibinin.cdx

$$$$
Silymarin.cdx
csChFnd80/10191617512D

 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
   13.9927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   16.7903    7.2662    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  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 11  2  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 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 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> (523)
524

>  <Formula> (523)
C25H22O10

>  <MolWeight> (523)
482.43618

>  <Item Name> (523)
Silymarin (Silybin B)

>  <Catalog Number> (523)
S2358

>  <Synonyms> (523)
Silybin B, Silibinin B

>  <Target> (523)
NULL

>  <Form> (523)
Free Base

>  <URL> (523)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

>  <CAS Number> (523)
65666-07-1

>  <ALogP> (523)
2.592

>  <HBA_Count> (523)
5

>  <HBD_Count> (523)
5

>  <Num_RotatableBonds> (523)
4

>  <Name> (523)
Silymarin.cdx

$$$$
Sinomenine.cdx
csChFnd80/10191617512D

 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
    4.8455    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    4.8455    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   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
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  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
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 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> (524)
525

>  <Formula> (524)
C19H23NO4

>  <MolWeight> (524)
329.39022

>  <Item Name> (524)
Sinomenine (Cucoline)

>  <Catalog Number> (524)
S2359

>  <Synonyms> (524)
Cucoline, Kukoline, Coculine, Sabianine A

>  <Target> (524)
Others

>  <Form> (524)
Free Base

>  <URL> (524)
http://www.selleckchem.com/products/Sinomenine(Cucoline).html

>  <CAS Number> (524)
115-53-7

>  <ALogP> (524)
1.674

>  <HBA_Count> (524)
3

>  <HBD_Count> (524)
1

>  <Num_RotatableBonds> (524)
2

>  <Name> (524)
Sinomenine.cdx

$$$$
Synephrine.cdx
csChFnd80/10191617512D

 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> (525)
526

>  <Formula> (525)
C9H13NO2

>  <MolWeight> (525)
167.20502

>  <Item Name> (525)
Synephrine (Oxedrine)

>  <Catalog Number> (525)
S2362

>  <Synonyms> (525)
Oxedrine, p-Synephrine, Sympatol, Parasympatol, Sympaethamine

>  <Target> (525)
Androgen Receptor

>  <Form> (525)
Free Base

>  <URL> (525)
http://www.selleckchem.com/products/Synephrine(Oxedrine).html

>  <CAS Number> (525)
94-07-5

>  <ALogP> (525)
0.615

>  <HBA_Count> (525)
0

>  <HBD_Count> (525)
3

>  <Num_RotatableBonds> (525)
3

>  <Name> (525)
Synephrine.cdx

$$$$
Tangeretin.cdx
csChFnd80/10191617512D

 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> (526)
527

>  <Formula> (526)
C20H20O7

>  <MolWeight> (526)
372.3686

>  <Item Name> (526)
Tangeretin (Tangeritin)

>  <Catalog Number> (526)
S2363

>  <Synonyms> (526)
Tangeritin, Ponkanetin, Pentamethoxyflavone

>  <Target> (526)
Others

>  <Form> (526)
Free Base

>  <URL> (526)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

>  <CAS Number> (526)
481-53-8

>  <ALogP> (526)
3.054

>  <HBA_Count> (526)
7

>  <HBD_Count> (526)
0

>  <Num_RotatableBonds> (526)
6

>  <Name> (526)
Tangeretin.cdx

$$$$
Tanshinone IIA.cdx
csChFnd80/10191617512D

 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> (527)
528

>  <Formula> (527)
C19H18O3

>  <MolWeight> (527)
294.34442

>  <Item Name> (527)
Tanshinone IIA (Tanshinone B)

>  <Catalog Number> (527)
S2365

>  <Synonyms> (527)
Tanshinone B, Tanshinone II

>  <Target> (527)
Others

>  <Form> (527)
Free Base

>  <URL> (527)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

>  <CAS Number> (527)
568-72-9

>  <ALogP> (527)
4.66

>  <HBA_Count> (527)
3

>  <HBD_Count> (527)
0

>  <Num_RotatableBonds> (527)
0

>  <Name> (527)
Tanshinone IIA.cdx

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/10191617512D

 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
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    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
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 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> (528)
529

>  <Formula> (528)
C20H26ClNO4

>  <MolWeight> (528)
379.87774

>  <Item Name> (528)
Tetrahydropapaverine hydrochloride

>  <Catalog Number> (528)
S2367

>  <Synonyms> (528)
N/A

>  <Target> (528)
Others

>  <Form> (528)
Hydrochloride

>  <URL> (528)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

>  <CAS Number> (528)
6429-04-5

>  <ALogP> (528)
3.692

>  <HBA_Count> (528)
4

>  <HBD_Count> (528)
1

>  <Num_RotatableBonds> (528)
6

>  <Name> (528)
Tetrahydropapaverine hydrochloride.cdx

$$$$
Troxerutin.cdx
csChFnd80/10191617512D

 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
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    9.6869    4.2000    0.0000 C   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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   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
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   12.1117    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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 42 43  1  0  0  0  0
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 45 40  1  0  0  0  0
 30 46  1  6  0  0  0
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 42 48  1  1  0  0  0
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 31 51  1  1  0  0  0
 29 52  1  1  0  0  0
M  END
>  <Mol_ID> (529)
530

>  <Formula> (529)
C33H42O19

>  <MolWeight> (529)
742.67518

>  <Item Name> (529)
Troxerutin

>  <Catalog Number> (529)
S2369

>  <Synonyms> (529)
Trihydroxyethylrutin, Troxerutin

>  <Target> (529)
Others

>  <Form> (529)
Free Base

>  <URL> (529)
http://www.selleckchem.com/products/Troxerutin.html

>  <CAS Number> (529)
7085-55-4

>  <ALogP> (529)
-2.1

>  <HBA_Count> (529)
9

>  <HBD_Count> (529)
10

>  <Num_RotatableBonds> (529)
15

>  <Name> (529)
Troxerutin.cdx

$$$$
Ursolic acid.cdx
csChFnd80/10191617512D

 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
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    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
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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
  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
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 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
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 19 25  1  1  0  0  0
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 11 35  1  6  0  0  0
 21 36  1  6  0  0  0
M  END
>  <Mol_ID> (530)
531

>  <Formula> (530)
C30H48O3

>  <MolWeight> (530)
456.70032

>  <Item Name> (530)
Ursolic acid (Malol)

>  <Catalog Number> (530)
S2370

>  <Synonyms> (530)
Malol, Prunol, Urson

>  <Target> (530)
Others

>  <Form> (530)
Free Base

>  <URL> (530)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

>  <CAS Number> (530)
77-52-1

>  <ALogP> (530)
6.327

>  <HBA_Count> (530)
1

>  <HBD_Count> (530)
1

>  <Num_RotatableBonds> (530)
1

>  <Name> (530)
Ursolic acid.cdx

$$$$
Vanillylacetone.cdx
csChFnd80/10191617512D

 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
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 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (531)
532

>  <Formula> (531)
C11H14O3

>  <MolWeight> (531)
194.22706

>  <Item Name> (531)
Vanillylacetone

>  <Catalog Number> (531)
S2371

>  <Synonyms> (531)
N/A

>  <Target> (531)
Others

>  <Form> (531)
Free Base

>  <URL> (531)
http://www.selleckchem.com/products/Vanillylacetone.html

>  <CAS Number> (531)
122-48-5

>  <ALogP> (531)
1.792

>  <HBA_Count> (531)
2

>  <HBD_Count> (531)
1

>  <Num_RotatableBonds> (531)
4

>  <Name> (531)
Vanillylacetone.cdx

$$$$
Xanthone.cdx
csChFnd80/10191617512D

 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
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    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 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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 10 15  2  0  0  0  0
M  END
>  <Mol_ID> (532)
533

>  <Formula> (532)
C13H8O2

>  <MolWeight> (532)
196.20142

>  <Item Name> (532)
Xanthone (Genicide)

>  <Catalog Number> (532)
S2372

>  <Synonyms> (532)
Genicide, Benzophenone oxide, Diphenylene ketone oxide

>  <Target> (532)
Others

>  <Form> (532)
Free Base

>  <URL> (532)
http://www.selleckchem.com/products/Xanthone(Genicide).html

>  <CAS Number> (532)
90-47-1

>  <ALogP> (532)
2.964

>  <HBA_Count> (532)
2

>  <HBD_Count> (532)
0

>  <Num_RotatableBonds> (532)
0

>  <Name> (532)
Xanthone.cdx

$$$$
Yohimbine hydrochloride.cdx
csChFnd80/10191617512D

 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
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    8.6797    4.7355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13  3  1  0  0  0  0
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 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> (533)
534

>  <Formula> (533)
C21H27ClN2O3

>  <MolWeight> (533)
390.90368

>  <Item Name> (533)
Yohimbine hydrochloride (Antagonil)

>  <Catalog Number> (533)
S2373

>  <Synonyms> (533)
Antagonil, Yohimbe, Aphrodine hydrochloride, Yohimbine monohydrochloride

>  <Target> (533)
NULL

>  <Form> (533)
Hydrochloride

>  <URL> (533)
http://www.selleckchem.com/products/Yohimbine-hydrochloride(Antagonil).html

>  <CAS Number> (533)
65-19-0

>  <ALogP> (533)
3.204

>  <HBA_Count> (533)
2

>  <HBD_Count> (533)
2

>  <Num_RotatableBonds> (533)
2

>  <Name> (533)
Yohimbine hydrochloride.cdx

$$$$
5-HTP.cdx
csChFnd80/10191617512D

 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> (534)
535

>  <Formula> (534)
C11H12N2O3

>  <MolWeight> (534)
220.22458

>  <Item Name> (534)
5-hydroxytryptophan (5-HTP)

>  <Catalog Number> (534)
S2374

>  <Synonyms> (534)
N/A

>  <Target> (534)
Others

>  <Form> (534)
Free Base

>  <URL> (534)
http://www.selleckchem.com/products/5-hydroxytryptophan(5-HTP).html

>  <CAS Number> (534)
56-69-9

>  <ALogP> (534)
-1.554

>  <HBA_Count> (534)
1

>  <HBD_Count> (534)
3

>  <Num_RotatableBonds> (534)
3

>  <Name> (534)
5-HTP.cdx

$$$$
Aloin.cdx
csChFnd80/10191617512D

 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> (535)
536

>  <Formula> (535)
C21H22O9

>  <MolWeight> (535)
418.39398

>  <Item Name> (535)
Aloin (Barbaloin)

>  <Catalog Number> (535)
S2375

>  <Synonyms> (535)
Barbaloin

>  <Target> (535)
Others

>  <Form> (535)
Free Base

>  <URL> (535)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

>  <CAS Number> (535)
1415-73-2

>  <ALogP> (535)
-0.404

>  <HBA_Count> (535)
2

>  <HBD_Count> (535)
7

>  <Num_RotatableBonds> (535)
3

>  <Name> (535)
Aloin.cdx

$$$$
Ammonium Glycyrrhizinate.cdx
csChFnd80/10191617512D

 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
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   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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    0.0000    2.7976    0.0000 O   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  0  0  0  0  0  0  0  0  0  0
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   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
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   18.1634   10.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3644   10.9011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3644   12.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1634   12.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9398   12.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690   14.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   10.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5697   13.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1690    8.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9636   15.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3800   15.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7274   11.6011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    0.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  6  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
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  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
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 18 44  1  6  0  0  0
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 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
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 56 51  1  0  0  0  0
 55 57  1  6  0  0  0
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 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> (536)
537

>  <Formula> (536)
C42H65NO16

>  <MolWeight> (536)
839.9626

>  <Item Name> (536)
Ammonium Glycyrrhizinate (AMGZ)

>  <Catalog Number> (536)
S2376

>  <Synonyms> (536)
AMGZ

>  <Target> (536)
Others

>  <Form> (536)
Glycyrrhizinate

>  <URL> (536)
http://www.selleckchem.com/products/Ammonium-Glycyrrhizinate(AMGZ).html

>  <CAS Number> (536)
1407-03-0

>  <ALogP> (536)
-0.915

>  <HBA_Count> (536)
8

>  <HBD_Count> (536)
5

>  <Num_RotatableBonds> (536)
7

>  <Name> (536)
Ammonium Glycyrrhizinate.cdx

$$$$
Biochanin A.cdx
csChFnd80/10191617512D

 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
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4786    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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  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (537)
538

>  <Formula> (537)
C16H12O5

>  <MolWeight> (537)
284.26348

>  <Item Name> (537)
Biochanin A (4-Methylgenistein)

>  <Catalog Number> (537)
S2377

>  <Synonyms> (537)
4-Methylgenistein

>  <Target> (537)
Others

>  <Form> (537)
Free Base

>  <URL> (537)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

>  <CAS Number> (537)
491-80-5

>  <ALogP> (537)
2.366

>  <HBA_Count> (537)
3

>  <HBD_Count> (537)
2

>  <Num_RotatableBonds> (537)
2

>  <Name> (537)
Biochanin A.cdx

$$$$
Dioscin.cdx
csChFnd80/10191617512D

 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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   14.5450    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1142    9.3198    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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M  END
>  <Mol_ID> (538)
539

>  <Formula> (538)
C45H72O16

>  <MolWeight> (538)
869.04358

>  <Item Name> (538)
Dioscin (Collettiside III)

>  <Catalog Number> (538)
S2379

>  <Synonyms> (538)
Collettiside III, CCRIS 4123

>  <Target> (538)
Others

>  <Form> (538)
Free Base

>  <URL> (538)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

>  <CAS Number> (538)
19057-60-4

>  <ALogP> (538)
1.169

>  <HBA_Count> (538)
8

>  <HBD_Count> (538)
8

>  <Num_RotatableBonds> (538)
7

>  <Name> (538)
Dioscin.cdx

$$$$
Diosmetin.cdx
csChFnd80/10191617512D

 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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 10  5  1  0  0  0  0
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M  END
>  <Mol_ID> (539)
540

>  <Formula> (539)
C16H12O6

>  <MolWeight> (539)
300.26288

>  <Item Name> (539)
Diosmetin (Luteolin 4-methyl ether)

>  <Catalog Number> (539)
S2380

>  <Synonyms> (539)
Luteolin 4-methyl ether

>  <Target> (539)
Others

>  <Form> (539)
Free Base

>  <URL> (539)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

>  <CAS Number> (539)
520-34-3

>  <ALogP> (539)
2.394

>  <HBA_Count> (539)
3

>  <HBD_Count> (539)
3

>  <Num_RotatableBonds> (539)
2

>  <Name> (539)
Diosmetin.cdx

$$$$
D-Mannitol.cdx
csChFnd80/10191617512D

 12 11  0  0  0  0  0  0  0  0999 V2000
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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  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (540)
541

>  <Formula> (540)
C6H14O6

>  <MolWeight> (540)
182.17176

>  <Item Name> (540)
D-Mannitol (Osmitrol)

>  <Catalog Number> (540)
S2381

>  <Synonyms> (540)
Mannitol, Osmitrol, Osmofundin

>  <Target> (540)
Others

>  <Form> (540)
Free Base

>  <URL> (540)
http://www.selleckchem.com/products/D-Mannitol(Osmitrol).html

>  <CAS Number> (540)
69-65-8

>  <ALogP> (540)
-2.941

>  <HBA_Count> (540)
0

>  <HBD_Count> (540)
6

>  <Num_RotatableBonds> (540)
5

>  <Name> (540)
D-Mannitol.cdx

$$$$
Gastrodin.cdx
csChFnd80/10191617512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8909    3.4951    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 O   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  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  1  0  0  0
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  2  9  1  1  0  0  0
  7 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 16  1  0  0  0  0
 16 17  1  0  0  0  0
  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> (541)
542

>  <Formula> (541)
C13H18O7

>  <MolWeight> (541)
286.27782

>  <Item Name> (541)
Gastrodin (Gastrodine)

>  <Catalog Number> (541)
S2383

>  <Synonyms> (541)
Gastrodine

>  <Target> (541)
Others

>  <Form> (541)
Free Base

>  <URL> (541)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

>  <CAS Number> (541)
62499-27-8

>  <ALogP> (541)
-0.947

>  <HBA_Count> (541)
2

>  <HBD_Count> (541)
5

>  <Num_RotatableBonds> (541)
4

>  <Name> (541)
Gastrodin.cdx

$$$$
Hematoxylin.cdx
csChFnd80/10191617512D

 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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    4.1722    4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  1 22  1  6  0  0  0
  2 23  1  6  0  0  0
M  END
>  <Mol_ID> (542)
543

>  <Formula> (542)
C16H14O6

>  <MolWeight> (542)
302.27876

>  <Item Name> (542)
Hematoxylin (Hydroxybrazilin)

>  <Catalog Number> (542)
S2384

>  <Synonyms> (542)
Hydroxybrazilin, Natural Black 1

>  <Target> (542)
Others

>  <Form> (542)
Free Base

>  <URL> (542)
http://www.selleckchem.com/products/Hematoxylin(Hydroxybrazilin).html

>  <CAS Number> (542)
517-28-2

>  <ALogP> (542)
1.691

>  <HBA_Count> (542)
1

>  <HBD_Count> (542)
4

>  <Num_RotatableBonds> (542)
0

>  <Name> (542)
Hematoxylin.cdx

$$$$
Hordenine.cdx
csChFnd80/10191617512D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  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> (543)
544

>  <Formula> (543)
C10H15NO

>  <MolWeight> (543)
165.2322

>  <Item Name> (543)
Hordenine

>  <Catalog Number> (543)
S2385

>  <Synonyms> (543)
N,N-dimethyl-4-hydroxyphenylethylamine

>  <Target> (543)
Others

>  <Form> (543)
Free Base

>  <URL> (543)
http://www.selleckchem.com/products/Hordenine.html

>  <CAS Number> (543)
539-15-1

>  <ALogP> (543)
1.982

>  <HBA_Count> (543)
0

>  <HBD_Count> (543)
1

>  <Num_RotatableBonds> (543)
3

>  <Name> (543)
Hordenine.cdx

$$$$
Indirubin.cdx
csChFnd80/10191617512D

 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
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  2  3  1  0  0  0  0
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 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (544)
545

>  <Formula> (544)
C16H10N2O2

>  <MolWeight> (544)
262.2628

>  <Item Name> (544)
Indirubin

>  <Catalog Number> (544)
S2386

>  <Synonyms> (544)
N/A

>  <Target> (544)
GSK-3

>  <Form> (544)
Free Base

>  <URL> (544)
http://www.selleckchem.com/products/Indirubin.html

>  <CAS Number> (544)
479-41-4

>  <ALogP> (544)
1.876

>  <HBA_Count> (544)
2

>  <HBD_Count> (544)
2

>  <Num_RotatableBonds> (544)
0

>  <Name> (544)
Indirubin.cdx

$$$$
L-carnitine.cdx
csChFnd80/10191617512D

 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
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  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (545)
546

>  <Formula> (545)
C7H15NO3

>  <MolWeight> (545)
161.1989

>  <Item Name> (545)
L-carnitine (Levocarnitine)

>  <Catalog Number> (545)
S2388

>  <Synonyms> (545)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (545)
Others

>  <Form> (545)
Free Base

>  <URL> (545)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

>  <CAS Number> (545)
541-15-1

>  <ALogP> (545)
-3.29

>  <HBA_Count> (545)
0

>  <HBD_Count> (545)
1

>  <Num_RotatableBonds> (545)
4

>  <Name> (545)
L-carnitine.cdx

$$$$
Naringin Dihydrochalcone.cdx
csChFnd80/10191617512D

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    0.0000    4.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926    5.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    9.4565    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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  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
  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
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 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
 33 39  1  1  0  0  0
 32 40  1  1  0  0  0
 34 41  1  6  0  0  0
 24 42  1  6  0  0  0
M  END
>  <Mol_ID> (546)
547

>  <Formula> (546)
C27H34O14

>  <MolWeight> (546)
582.55046

>  <Item Name> (546)
Naringin Dihydrochalcone (Naringin DC)

>  <Catalog Number> (546)
S2389

>  <Synonyms> (546)
Naringin DC

>  <Target> (546)
Others

>  <Form> (546)
Free Base

>  <URL> (546)
http://www.selleckchem.com/products/Naringin-Dihydrochalcone(Naringin-DC).html

>  <CAS Number> (546)
18916-17-1

>  <ALogP> (546)
-0.032

>  <HBA_Count> (546)
5

>  <HBD_Count> (546)
9

>  <Num_RotatableBonds> (546)
9

>  <Name> (546)
Naringin Dihydrochalcone.cdx

$$$$
Polydatin.cdx
csChFnd80/10191617512D

 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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    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (547)
548

>  <Formula> (547)
C20H22O8

>  <MolWeight> (547)
390.38388

>  <Item Name> (547)
Polydatin(Piceid)

>  <Catalog Number> (547)
S2390

>  <Synonyms> (547)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside

>  <Target> (547)
Others

>  <Form> (547)
Free Base

>  <URL> (547)
http://www.selleckchem.com/products/Polydatin(Piceid).html

>  <CAS Number> (547)
65914-17-2

>  <ALogP> (547)
1.16

>  <HBA_Count> (547)
2

>  <HBD_Count> (547)
6

>  <Num_RotatableBonds> (547)
5

>  <Name> (547)
Polydatin.cdx

$$$$
Quercetin.cdx
csChFnd80/10191617512D

 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  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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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> (548)
549

>  <Formula> (548)
C15H10O7

>  <MolWeight> (548)
302.2357

>  <Item Name> (548)
Quercetin (Sophoretin)

>  <Catalog Number> (548)
S2391

>  <Synonyms> (548)
Meletin, Quercetine

>  <Target> (548)
PI3K, PKC, Src, Sirtuin

>  <Form> (548)
Free Base

>  <URL> (548)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

>  <CAS Number> (548)
117-39-5

>  <ALogP> (548)
1.63

>  <HBA_Count> (548)
2

>  <HBD_Count> (548)
5

>  <Num_RotatableBonds> (548)
1

>  <Name> (548)
Quercetin.cdx

$$$$
Sesamin.cdx
csChFnd80/10191617512D

 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
 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
 22 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> (549)
550

>  <Formula> (549)
C20H18O6

>  <MolWeight> (549)
354.35332

>  <Item Name> (549)
Sesamin (Fagarol)

>  <Catalog Number> (549)
S2392

>  <Synonyms> (549)
Fagarol, Sezamin

>  <Target> (549)
Others

>  <Form> (549)
Free Base

>  <URL> (549)
http://www.selleckchem.com/products/Sesamin(Fagarol).html

>  <CAS Number> (549)
607-80-7

>  <ALogP> (549)
2.237

>  <HBA_Count> (549)
6

>  <HBD_Count> (549)
0

>  <Num_RotatableBonds> (549)
2

>  <Name> (549)
Sesamin.cdx

$$$$
Sorbitol.cdx
csChFnd80/10191617512D

 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
    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> (550)
551

>  <Formula> (550)
C6H14O6

>  <MolWeight> (550)
182.17176

>  <Item Name> (550)
Sorbitol (Glucitol)

>  <Catalog Number> (550)
S2393

>  <Synonyms> (550)
Glucitol

>  <Target> (550)
Others

>  <Form> (550)
Free Base

>  <URL> (550)
http://www.selleckchem.com/products/Sorbitol(Glucitol).html

>  <CAS Number> (550)
50-70-4

>  <ALogP> (550)
-2.941

>  <HBA_Count> (550)
0

>  <HBD_Count> (550)
6

>  <Num_RotatableBonds> (550)
5

>  <Name> (550)
Sorbitol.cdx

$$$$
Naringenin.cdx
csChFnd80/10191617512D

 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
    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    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
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 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (551)
552

>  <Formula> (551)
C15H12O5

>  <MolWeight> (551)
272.25278

>  <Item Name> (551)
Naringenin

>  <Catalog Number> (551)
S2394

>  <Synonyms> (551)
N/A

>  <Target> (551)
P450

>  <Form> (551)
Free Base

>  <URL> (551)
http://www.selleckchem.com/products/Naringenin.html

>  <CAS Number> (551)
480-41-1

>  <ALogP> (551)
2.373

>  <HBA_Count> (551)
2

>  <HBD_Count> (551)
3

>  <Num_RotatableBonds> (551)
1

>  <Name> (551)
Naringenin.cdx

$$$$
Salidroside.cdx
csChFnd80/10191617512D

 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
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    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
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    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
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  3  4  1  0  0  0  0
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  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> (552)
553

>  <Formula> (552)
C14H20O7

>  <MolWeight> (552)
300.3044

>  <Item Name> (552)
Salidroside (Rhodioloside)

>  <Catalog Number> (552)
S2396

>  <Synonyms> (552)
Rhodioloside

>  <Target> (552)
Others

>  <Form> (552)
Free Base

>  <URL> (552)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

>  <CAS Number> (552)
10338-51-9

>  <ALogP> (552)
-0.443

>  <HBA_Count> (552)
2

>  <HBD_Count> (552)
5

>  <Num_RotatableBonds> (552)
5

>  <Name> (552)
Salidroside.cdx

$$$$
Palmatine hydrochloride.cdx
csChFnd80/10191617512D

 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
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    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
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    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
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    0.0000    2.0976    0.0000 O   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
    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
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 10  5  1  0  0  0  0
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 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> (553)
554

>  <Formula> (553)
C21H22ClNO4

>  <MolWeight> (553)
387.85668

>  <Item Name> (553)
Palmatine chloride

>  <Catalog Number> (553)
S2397

>  <Synonyms> (553)
Palmatine hydrochloride

>  <Target> (553)
Others

>  <Form> (553)
Chloride

>  <URL> (553)
http://www.selleckchem.com/products/Palmatine-chloride.html

>  <CAS Number> (553)
10605-02-4

>  <ALogP> (553)
1.488

>  <HBA_Count> (553)
4

>  <HBD_Count> (553)
0

>  <Num_RotatableBonds> (553)
4

>  <Name> (553)
Palmatine hydrochloride.cdx

$$$$
Pramipexole.cdx
csChFnd80/10191617512D

 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
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    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
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    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
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
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  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
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 13  5  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (554)
555

>  <Formula> (554)
C10H21Cl2N3OS

>  <MolWeight> (554)
302.26424

>  <Item Name> (554)
Pramipexole dihydrochloride monohydrate

>  <Catalog Number> (554)
S2011

>  <Synonyms> (554)
Mirapex

>  <Target> (554)
Others

>  <Form> (554)
Coordination Co

>  <URL> (554)
http://www.selleckchem.com/products/Pramipexole-dihydrochloride-monohydrate.html

>  <CAS Number> (554)
191217-81-9

>  <ALogP> (554)
1.94

>  <HBA_Count> (554)
1

>  <HBD_Count> (554)
2

>  <Num_RotatableBonds> (554)
3

>  <Name> (554)
Pramipexole.cdx

$$$$
TRANCOPAL (chlormezanone).cdx
csChFnd80/10191617512D

 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
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    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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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 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> (555)
556

>  <Formula> (555)
C11H12ClNO3S

>  <MolWeight> (555)
273.73588

>  <Item Name> (555)
Chlormezanone (Trancopal)

>  <Catalog Number> (555)
S2021

>  <Synonyms> (555)
Trancopal

>  <Target> (555)
Others

>  <Form> (555)
Free Base

>  <URL> (555)
http://www.selleckchem.com/products/Chlormezanone(Trancopal).html

>  <CAS Number> (555)
80-77-3

>  <ALogP> (555)
1.559

>  <HBA_Count> (555)
3

>  <HBD_Count> (555)
0

>  <Num_RotatableBonds> (555)
1

>  <Name> (555)
TRANCOPAL (chlormezanone).cdx

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/10191617512D

 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
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    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
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   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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  9 10  1  0  0  0  0
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 14 17  2  0  0  0  0
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 23 26  1  0  0  0  0
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 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
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 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
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 41 42  2  0  0  0  0
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 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> (556)
557

>  <Formula> (556)
C33H34N6O6

>  <MolWeight> (556)
610.65966

>  <Item Name> (556)
Candesartan cilexetil (Atacand)

>  <Catalog Number> (556)
S2037

>  <Synonyms> (556)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116

>  <Target> (556)
Others

>  <Form> (556)
Free Base

>  <URL> (556)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

>  <CAS Number> (556)
145040-37-5

>  <ALogP> (556)
6.913

>  <HBA_Count> (556)
10

>  <HBD_Count> (556)
1

>  <Num_RotatableBonds> (556)
13

>  <Name> (556)
ATACAND (candesartan cilexetil).cdx

$$$$
dextrose.cdx
csChFnd80/10191617512D

 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
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  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> (557)
558

>  <Formula> (557)
C6H12O6

>  <MolWeight> (557)
180.15588

>  <Item Name> (557)
Dextrose (D-glucose)

>  <Catalog Number> (557)
S2123

>  <Synonyms> (557)
D-glucose, Grape sugar

>  <Target> (557)
Others

>  <Form> (557)
Free Base

>  <URL> (557)
http://www.selleckchem.com/products/Dextrose(D-glucose).html

>  <CAS Number> (557)
50-99-7

>  <ALogP> (557)
-2.791

>  <HBA_Count> (557)
1

>  <HBD_Count> (557)
5

>  <Num_RotatableBonds> (557)
5

>  <Name> (557)
dextrose.cdx

$$$$
XYLO-PFAN (xylose).cdx
csChFnd80/10191617512D

 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> (558)
559

>  <Formula> (558)
C5H10O5

>  <MolWeight> (558)
150.1299

>  <Item Name> (558)
Xylose

>  <Catalog Number> (558)
S2124

>  <Synonyms> (558)
N/A

>  <Target> (558)
Others

>  <Form> (558)
Free Base

>  <URL> (558)
http://www.selleckchem.com/products/Xylose.html

>  <CAS Number> (558)
25990-60-7

>  <ALogP> (558)
-2.28

>  <HBA_Count> (558)
1

>  <HBD_Count> (558)
4

>  <Num_RotatableBonds> (558)
4

>  <Name> (558)
XYLO-PFAN (xylose).cdx

$$$$
mestranol.cdx
csChFnd80/10191617512D

 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
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    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
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    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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   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> (559)
560

>  <Formula> (559)
C21H26O2

>  <MolWeight> (559)
310.42994

>  <Item Name> (559)
Mestranol

>  <Catalog Number> (559)
S2125

>  <Synonyms> (559)
N/A

>  <Target> (559)
NULL

>  <Form> (559)
Free Base

>  <URL> (559)
http://www.selleckchem.com/products/Mestranol.html

>  <CAS Number> (559)
72-33-3

>  <ALogP> (559)
5.112

>  <HBA_Count> (559)
1

>  <HBD_Count> (559)
0

>  <Num_RotatableBonds> (559)
1

>  <Name> (559)
mestranol.cdx

$$$$
Naftopidil.cdx
csChFnd80/10191617512D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3757    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2757    6.0453    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
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 21 15  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
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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> (560)
561

>  <Formula> (560)
C24H28N2O3

>  <MolWeight> (560)
392.49072

>  <Item Name> (560)
Naftopidil (Flivas)

>  <Catalog Number> (560)
S2126

>  <Synonyms> (560)
KT-611, BM-15275

>  <Target> (560)
Adrenergic Receptor

>  <Form> (560)
Free Base

>  <URL> (560)
http://www.selleckchem.com/products/Naftopidil(Flivas).html

>  <CAS Number> (560)
57149-07-2

>  <ALogP> (560)
3.962

>  <HBA_Count> (560)
2

>  <HBD_Count> (560)
1

>  <Num_RotatableBonds> (560)
7

>  <Name> (560)
Naftopidil.cdx

$$$$
S-(+)-Rolipram.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (561)
562

>  <Formula> (561)
C16H21NO3

>  <MolWeight> (561)
275.34284

>  <Item Name> (561)
S-(+)-Rolipram

>  <Catalog Number> (561)
S2127

>  <Synonyms> (561)
N/A

>  <Target> (561)
PDE

>  <Form> (561)
Free Base

>  <URL> (561)
http://www.selleckchem.com/products/sRolipram.html

>  <CAS Number> (561)
85416-73-5

>  <ALogP> (561)
2.349

>  <HBA_Count> (561)
3

>  <HBD_Count> (561)
1

>  <Num_RotatableBonds> (561)
4

>  <Name> (561)
S-(+)-Rolipram.cdx

$$$$
Atropine sulfate monohydrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (562)
563

>  <Formula> (562)
C34H50N2O11S

>  <MolWeight> (562)
694.8326

>  <Item Name> (562)
Atropine

>  <Catalog Number> (562)
S2130

>  <Synonyms> (562)
Tropine

>  <Target> (562)
Others

>  <Form> (562)
Coordination Co

>  <URL> (562)
http://www.selleckchem.com/products/Atropine-sulfate-monohydrate.html

>  <CAS Number> (562)
5908-99-6

>  <ALogP> (562)
2.628

>  <HBA_Count> (562)
4

>  <HBD_Count> (562)
2

>  <Num_RotatableBonds> (562)
10

>  <Name> (562)
Atropine sulfate monohydrate.cdx

$$$$
Roflumilast.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (563)
564

>  <Formula> (563)
C17H14Cl2F2N2O3

>  <MolWeight> (563)
403.2074664

>  <Item Name> (563)
Roflumilast (Daxas)

>  <Catalog Number> (563)
S2131

>  <Synonyms> (563)
Daxas

>  <Target> (563)
PDE

>  <Form> (563)
Free Base

>  <URL> (563)
http://www.selleckchem.com/products/Roflumilast(Daxas).html

>  <CAS Number> (563)
162401-32-3

>  <ALogP> (563)
4.402

>  <HBA_Count> (563)
4

>  <HBD_Count> (563)
1

>  <Num_RotatableBonds> (563)
7

>  <Name> (563)
Roflumilast.cdx

$$$$
E7080.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (564)
565

>  <Formula> (564)
C21H19ClN4O4

>  <MolWeight> (564)
426.85296

>  <Item Name> (564)
E7080 (Lenvatinib)

>  <Catalog Number> (564)
S1164

>  <Synonyms> (564)
N/A

>  <Target> (564)
VEGFR

>  <Form> (564)
Free Base

>  <URL> (564)
http://www.selleckchem.com/products/E7080.html

>  <CAS Number> (564)
417716-92-8

>  <ALogP> (564)
2.832

>  <HBA_Count> (564)
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>  <Name> (564)
E7080.cdx

$$$$
AZD8330.cdx
csChFnd80/10191617512D

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Dexamethasone acetate.cdx
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Estrogen/progestogen Receptor

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$$$$
Atomoxetine hydrochloride.cdx
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M  END
>  <Mol_ID> (569)
570

>  <Formula> (569)
C17H22ClNO

>  <MolWeight> (569)
291.81568

>  <Item Name> (569)
Atomoxetine HCl

>  <Catalog Number> (569)
S3175

>  <Synonyms> (569)
N/A

>  <Target> (569)
5-HT Receptor

>  <Form> (569)
HCl

>  <URL> (569)
http://www.selleckchem.com/products/atomoxetine-hydrochloride.html

>  <CAS Number> (569)
82248-59-7

>  <ALogP> (569)
3.959

>  <HBA_Count> (569)
1

>  <HBD_Count> (569)
1

>  <Num_RotatableBonds> (569)
6

>  <Name> (569)
Atomoxetine hydrochloride.cdx

$$$$
BRL54443.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (570)
571

>  <Formula> (570)
C14H18N2O

>  <MolWeight> (570)
230.30552

>  <Item Name> (570)
BRL 54443

>  <Catalog Number> (570)
S2852

>  <Synonyms> (570)
N/A

>  <Target> (570)
5-HT Receptor

>  <Form> (570)
Free Base

>  <URL> (570)
http://www.selleckchem.com/products/brl-54443.html

>  <CAS Number> (570)
57477-39-1

>  <ALogP> (570)
2.572

>  <HBA_Count> (570)
0

>  <HBD_Count> (570)
2

>  <Num_RotatableBonds> (570)
1

>  <Name> (570)
BRL54443.cdx

$$$$
GSK 1292263.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (571)
572

>  <Formula> (571)
C23H28N4O4S

>  <MolWeight> (571)
456.55782

>  <Item Name> (571)
GSK1292263

>  <Catalog Number> (571)
S2149

>  <Synonyms> (571)
N/A

>  <Target> (571)
GPR

>  <Form> (571)
Free Base

>  <URL> (571)
http://www.selleckchem.com/products/GSK1292263.html

>  <CAS Number> (571)
1032823-75-8

>  <ALogP> (571)
3.893

>  <HBA_Count> (571)
7

>  <HBD_Count> (571)
0

>  <Num_RotatableBonds> (571)
7

>  <Name> (571)
GSK 1292263.cdx

$$$$
Methenamine.cdx
csChFnd80/10191617512D

 10 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (572)
573

>  <Formula> (572)
C6H12N4

>  <MolWeight> (572)
140.18628

>  <Item Name> (572)
Methenamine (Mandelamine)

>  <Catalog Number> (572)
S3139

>  <Synonyms> (572)
N/A

>  <Target> (572)
Others

>  <Form> (572)
Free Base

>  <URL> (572)
http://www.selleckchem.com/products/methenamine-mandelamine.html

>  <CAS Number> (572)
100-97-0

>  <ALogP> (572)
0.085

>  <HBA_Count> (572)
0

>  <HBD_Count> (572)
0

>  <Num_RotatableBonds> (572)
0

>  <Name> (572)
Methenamine.cdx

$$$$
Moguisteine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (573)
574

>  <Formula> (573)
C16H21NO5S

>  <MolWeight> (573)
339.40664

>  <Item Name> (573)
Moguisteine

>  <Catalog Number> (573)
S3104

>  <Synonyms> (573)
N/A

>  <Target> (573)
Others

>  <Form> (573)
Free Base

>  <URL> (573)
http://www.selleckchem.com/products/moguisteine.html

>  <CAS Number> (573)
119637-67-1

>  <ALogP> (573)
2.212

>  <HBA_Count> (573)
5

>  <HBD_Count> (573)
0

>  <Num_RotatableBonds> (573)
8

>  <Name> (573)
Moguisteine.cdx

$$$$
Nadifloxacin.cdx
csChFnd80/10191617512D

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575

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C19H21FN2O4

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Nadifloxacin

>  <Catalog Number> (574)
S3105

>  <Synonyms> (574)
Nadixa

>  <Target> (574)
Others

>  <Form> (574)
Free Base

>  <URL> (574)
http://www.selleckchem.com/products/nadifloxacin.html

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124858-35-1

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Nadifloxacin.cdx

$$$$
Amitriptyline hydrochloride.cdx
csChFnd80/10191617512D

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576

>  <Formula> (575)
C20H24ClN

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313.86426

>  <Item Name> (575)
Amitriptyline HCl

>  <Catalog Number> (575)
S3183

>  <Synonyms> (575)
N/A

>  <Target> (575)
5-HT Receptor

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HCl

>  <URL> (575)
http://www.selleckchem.com/products/amitriptyline-hydrochloride.html

>  <CAS Number> (575)
549-18-8

>  <ALogP> (575)
5.154

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0

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>  <Name> (575)
Amitriptyline hydrochloride.cdx

$$$$
LDE225.cdx
csChFnd80/10191617512D

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577

>  <Formula> (576)
C26H26F3N3O3

>  <MolWeight> (576)
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>  <Item Name> (576)
LDE225 (NVP-LDE225, Erismodegib)

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S2151

>  <Synonyms> (576)
N/A

>  <Target> (576)
Smoothened

>  <Form> (576)
Free Base

>  <URL> (576)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

>  <CAS Number> (576)
956697-53-3

>  <ALogP> (576)
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6

>  <Name> (576)
LDE225.cdx

$$$$
Sitafloxacin hydrate(1.5¸öË®).cdx
csChFnd80/10191617512D

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1.5H2O
M  END
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578

>  <Formula> (577)
C19H18ClF2N3O3R

>  <MolWeight> (577)
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>  <Item Name> (577)
Sitafloxacin hydrate

>  <Catalog Number> (577)
S2152

>  <Synonyms> (577)
DU 6859A, DU 6859, DU-6859, LS-184401

>  <Target> (577)
Others

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Free Base

>  <URL> (577)
http://www.selleckchem.com/products/Sitafloxacin(DU-6859A).html

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163253-35-8

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>  <Name> (577)
Sitafloxacin hydrate(1.5¸öË®).cdx

$$$$
Dabigatran etexilate.cdx
csChFnd80/10191617512D

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>  <Formula> (578)
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>  <MolWeight> (578)
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>  <Item Name> (578)
BIBR-1048 (Dabigatran)

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S2154

>  <Synonyms> (578)
N/A

>  <Target> (578)
Others

>  <Form> (578)
Free Base

>  <URL> (578)
http://www.selleckchem.com/products/BIBR-1048(Dabigatran-etexilate).html

>  <CAS Number> (578)
211915-06-9

>  <ALogP> (578)
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Dabigatran etexilate.cdx

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KW2449.cdx
csChFnd80/10191617512D

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580

>  <Formula> (579)
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N/A

>  <Target> (579)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (579)
Free Base

>  <URL> (579)
http://www.selleckchem.com/products/KW-2449.html

>  <CAS Number> (579)
1000669-72-6

>  <ALogP> (579)
2.723

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2

>  <HBD_Count> (579)
2

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3

>  <Name> (579)
KW2449.cdx

$$$$
Tebipenem pivoxil.cdx
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581

>  <Formula> (580)
C22H31N3O6S2

>  <MolWeight> (580)
497.62804

>  <Item Name> (580)
Tebipenem pivoxil (L-084)

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L-084, TBPM-PI, ME1211

>  <Target> (580)
Others

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Free Base

>  <URL> (580)
http://www.selleckchem.com/products/Tebipenem-pivoxil(L-084).html

>  <CAS Number> (580)
161715-24-8

>  <ALogP> (580)
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6

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>  <Name> (580)
Tebipenem pivoxil.cdx

$$$$
raf265.cdx
csChFnd80/10191617512D

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582

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N/A

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Raf, VEGFR

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>  <URL> (581)
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raf265.cdx

$$$$

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Cyclophosphamide monohydrate.cdx

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PARP

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AG14361.cdx

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 14 20  1  6  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (586)
587

>  <Formula> (586)
C14H19BCl2N2O4

>  <MolWeight> (586)
361.02866

>  <Item Name> (586)
Ixazomib (MLN2238)

>  <Catalog Number> (586)
S2180

>  <Synonyms> (586)
N/A

>  <Target> (586)
Proteasome

>  <Form> (586)
Free Base

>  <URL> (586)
http://www.selleckchem.com/products/MLN-2238.html

>  <CAS Number> (586)
1072833-77-2

>  <ALogP> (586)
3.344

>  <HBA_Count> (586)
2

>  <HBD_Count> (586)
2

>  <Num_RotatableBonds> (586)
7

>  <Name> (586)
MLN2238.cdx

$$$$
DESLORATADINE (desloratadine).cdx
csChFnd80/10191617512D

 22 25  0  0  0  0  0  0  0  0999 V2000
    4.0577    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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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 21 13  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (587)
588

>  <Formula> (587)
C19H19ClN2

>  <MolWeight> (587)
310.82056

>  <Item Name> (587)
Desloratadine

>  <Catalog Number> (587)
S4012

>  <Synonyms> (587)
N/A

>  <Target> (587)
Histamine Receptor

>  <Form> (587)
Free Base

>  <URL> (587)
http://www.selleckchem.com/products/desloratadine.html

>  <CAS Number> (587)
100643-71-8

>  <ALogP> (587)
4.213

>  <HBA_Count> (587)
1

>  <HBD_Count> (587)
1

>  <Num_RotatableBonds> (587)
0

>  <Name> (587)
DESLORATADINE (desloratadine).cdx

$$$$
Ornidazole.cdx
csChFnd80/10191617512D

 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
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    4.1742    1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    1.6169    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9700    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4724    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9611    4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (588)
589

>  <Formula> (588)
C7H10ClN3O3

>  <MolWeight> (588)
219.6256

>  <Item Name> (588)
Ornidazole

>  <Catalog Number> (588)
S3121

>  <Synonyms> (588)
N/A

>  <Target> (588)
Others

>  <Form> (588)
Free Base

>  <URL> (588)
http://www.selleckchem.com/products/ornidazole.html

>  <CAS Number> (588)
16773-42-5

>  <ALogP> (588)
0.357

>  <HBA_Count> (588)
1

>  <HBD_Count> (588)
1

>  <Num_RotatableBonds> (588)
4

>  <Name> (588)
Ornidazole.cdx

$$$$
Oxybutynin chloride.cdx
csChFnd80/10191617512D

 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
    2.4333    4.9097    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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 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (589)
590

>  <Formula> (589)
C22H32ClNO3

>  <MolWeight> (589)
393.94738

>  <Item Name> (589)
Oxybutynin chloride

>  <Catalog Number> (589)
S3117

>  <Synonyms> (589)
N/A

>  <Target> (589)
AChR

>  <Form> (589)
Chloride

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

>  <CAS Number> (589)
1508-65-2

>  <ALogP> (589)
5.028

>  <HBA_Count> (589)
2

>  <HBD_Count> (589)
0

>  <Num_RotatableBonds> (589)
10

>  <Name> (589)
Oxybutynin chloride.cdx

$$$$
MLN9708.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (590)
591

>  <Formula> (590)
C20H23BCl2N2O9

>  <MolWeight> (590)
517.12162

>  <Item Name> (590)
MLN9708

>  <Catalog Number> (590)
S2181

>  <Synonyms> (590)
N/A

>  <Target> (590)
Proteasome

>  <Form> (590)
Free Base

>  <URL> (590)
http://www.selleckchem.com/products/MLN9708.html

>  <CAS Number> (590)
1201902-80-8

>  <ALogP> (590)
3.497

>  <HBA_Count> (590)
7

>  <HBD_Count> (590)
2

>  <Num_RotatableBonds> (590)
10

>  <Name> (590)
MLN9708.cdx

$$$$
ivermectin.cdx
csChFnd80/10191617512D

 68 74  0  0  0  0  0  0  0  0999 V2000
   14.5754    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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ivermectin.cdx

$$$$
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csChFnd80/10191617512D

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Free Base

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AVC (sulfanilamide).cdx

$$$$
Avasimibe.cdx
csChFnd80/10191617512D

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>  <MolWeight> (593)
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CI-1011

>  <Target> (593)
P450

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>  <CAS Number> (593)
166518-60-1

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>  <Name> (593)
Avasimibe.cdx

$$$$
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Pim

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SGI 1776 free base.cdx

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BMS817378.cdx

$$$$
NVP-BHG712.cdx
csChFnd80/10191617512D

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$$$$
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CP-473420

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EGFR

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PI3K

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Free Base

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C19H26O3

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Lentaron(R), 17-dione, CGP-32349, NSC 282175

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Aromatase

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Free Base

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Formestane.cdx

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M  END
>  <Mol_ID> (604)
605

>  <Formula> (604)
C49H60F2N4O14

>  <MolWeight> (604)
967.0159064

>  <Item Name> (604)
Vinflunine Tartrate

>  <Catalog Number> (604)
S2209

>  <Synonyms> (604)
N/A

>  <Target> (604)
Microtubule Associated

>  <Form> (604)
Tartrate

>  <URL> (604)
http://www.selleckchem.com/products/Vinflunine-Tartrate.html

>  <CAS Number> (604)
1201898-17-0

>  <ALogP> (604)
-2.742

>  <HBA_Count> (604)
9

>  <HBD_Count> (604)
3

>  <Num_RotatableBonds> (604)
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>  <Name> (604)
Vinflunine Tartrate.cdx

$$$$
AZ 960.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (605)
606

>  <Formula> (605)
C18H16F2N6

>  <MolWeight> (605)
354.3566464

>  <Item Name> (605)
AZ 960

>  <Catalog Number> (605)
S2214

>  <Synonyms> (605)
N/A

>  <Target> (605)
JAK

>  <Form> (605)
Free Base

>  <URL> (605)
http://www.selleckchem.com/products/AZ-960.html

>  <CAS Number> (605)
905586-69-8

>  <ALogP> (605)
4.495

>  <HBA_Count> (605)
2

>  <HBD_Count> (605)
3

>  <Num_RotatableBonds> (605)
5

>  <Name> (605)
AZ 960.cdx

$$$$
DAPT.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (606)
607

>  <Formula> (606)
C23H26F2N2O4

>  <MolWeight> (606)
432.4603464

>  <Item Name> (606)
DAPT (GSI-IX)

>  <Catalog Number> (606)
S2215

>  <Synonyms> (606)
GSI-IX

>  <Target> (606)
Gamma-secretase, Beta Amyloid

>  <Form> (606)
Free Base

>  <URL> (606)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

>  <CAS Number> (606)
208255-80-5

>  <ALogP> (606)
3.385

>  <HBA_Count> (606)
4

>  <HBD_Count> (606)
2

>  <Num_RotatableBonds> (606)
9

>  <Name> (606)
DAPT.cdx

$$$$
Mubritinib.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (607)
608

>  <Formula> (607)
C25H23F3N4O2

>  <MolWeight> (607)
468.4709296

>  <Item Name> (607)
Mubritinib (TAK 165)

>  <Catalog Number> (607)
S2216

>  <Synonyms> (607)
TAK 165, TAK165

>  <Target> (607)
HER2

>  <Form> (607)
Free Base

>  <URL> (607)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

>  <CAS Number> (607)
366017-09-6

>  <ALogP> (607)
5.844

>  <HBA_Count> (607)
5

>  <HBD_Count> (607)
0

>  <Num_RotatableBonds> (607)
11

>  <Name> (607)
Mubritinib.cdx

$$$$
irinotecan.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (608)
609

>  <Formula> (608)
C33H45ClN4O9

>  <MolWeight> (608)
677.1848

>  <Item Name> (608)
Irinotecan HCl Trihydrate (Campto)

>  <Catalog Number> (608)
S2217

>  <Synonyms> (608)
CPT 11, Camptosar, Campto, Irinotecan

>  <Target> (608)
Topoisomerase

>  <Form> (608)
Hydrate

>  <URL> (608)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

>  <CAS Number> (608)
136572-09-3

>  <ALogP> (608)
3.446

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6

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0

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5

>  <Name> (608)
irinotecan.cdx

$$$$
PP442.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (609)
610

>  <Formula> (609)
C16H16N6O

>  <MolWeight> (609)
308.33784

>  <Item Name> (609)
Torkinib (PP242)

>  <Catalog Number> (609)
S2218

>  <Synonyms> (609)
TORKinib

>  <Target> (609)
mTOR

>  <Form> (609)
Free Base

>  <URL> (609)
http://www.selleckchem.com/products/PP242.html

>  <CAS Number> (609)
1092351-67-1

>  <ALogP> (609)
2.908

>  <HBA_Count> (609)
3

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3

>  <Num_RotatableBonds> (609)
2

>  <Name> (609)
PP442.cdx

$$$$
CYT 387.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (610)
611

>  <Formula> (610)
C23H22N6O2

>  <MolWeight> (610)
414.45978

>  <Item Name> (610)
Momelotinib (CYT387)

>  <Catalog Number> (610)
S2219

>  <Synonyms> (610)
CYT 11387

>  <Target> (610)
JAK

>  <Form> (610)
Free Base

>  <URL> (610)
http://www.selleckchem.com/products/Cyt387.html

>  <CAS Number> (610)
1056634-68-4

>  <ALogP> (610)
2.857

>  <HBA_Count> (610)
4

>  <HBD_Count> (610)
2

>  <Num_RotatableBonds> (610)
6

>  <Name> (610)
CYT 387.cdx

$$$$
SB 590885.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (611)
612

>  <Formula> (611)
C27H27N5O2

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S2220

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GSK2118436

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Raf

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405554-55-4

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4

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1

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>  <Name> (611)
SB 590885.cdx

$$$$
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    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7903    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    3.4951    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
    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
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (612)
613

>  <Formula> (612)
C22H18O11

>  <MolWeight> (612)
458.37172

>  <Item Name> (612)
(-)-Epigallocatechin gallate

>  <Catalog Number> (612)
S2250

>  <Synonyms> (612)
EGCG

>  <Target> (612)
Others

>  <Form> (612)
Free Base

>  <URL> (612)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

>  <CAS Number> (612)
989-51-5

>  <ALogP> (612)
3.097

>  <HBA_Count> (612)
3

>  <HBD_Count> (612)
8

>  <Num_RotatableBonds> (612)
4

>  <Name> (612)
(-)-Epigallocatechin gallate.cdx

$$$$
(+)-Usniacin.cdx
csChFnd80/10191617512D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1728    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    5.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    6.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   10.5956    1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    4.3444    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
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
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 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
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 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (613)
614

>  <Formula> (613)
C18H16O7

>  <MolWeight> (613)
344.31544

>  <Item Name> (613)
(+)-Usniacin (D-Usnic acid)

>  <Catalog Number> (613)
S2252

>  <Synonyms> (613)
D-Usnic acid

>  <Target> (613)
Others

>  <Form> (613)
Free Base

>  <URL> (613)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

>  <CAS Number> (613)
7562-61-0

>  <ALogP> (613)
1.087

>  <HBA_Count> (613)
4

>  <HBD_Count> (613)
3

>  <Num_RotatableBonds> (613)
2

>  <Name> (613)
(+)-Usniacin.cdx

$$$$
3-Indolebutyric acid.cdx
csChFnd80/10191617512D

 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
    7.5698    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9335    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    2.2982    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
  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
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (614)
615

>  <Formula> (614)
C12H13NO2

>  <MolWeight> (614)
203.23712

>  <Item Name> (614)
3-Indolebutyric acid (IBA)

>  <Catalog Number> (614)
S2253

>  <Synonyms> (614)
IBA

>  <Target> (614)
Others

>  <Form> (614)
Free Base

>  <URL> (614)
http://www.selleckchem.com/products/3-Indolebutyric-acid(IBA).html

>  <CAS Number> (614)
133-32-4

>  <ALogP> (614)
2.7

>  <HBA_Count> (614)
1

>  <HBD_Count> (614)
1

>  <Num_RotatableBonds> (614)
4

>  <Name> (614)
3-Indolebutyric acid.cdx

$$$$
4-Methylumbelliferone.cdx
csChFnd80/10191617512D

 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
  9 10  1  0  0  0  0
 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> (615)
616

>  <Formula> (615)
C10H8O3

>  <MolWeight> (615)
176.16872

>  <Item Name> (615)
4-Methylumbelliferone (4-MU)

>  <Catalog Number> (615)
S2256

>  <Synonyms> (615)
4-MU

>  <Target> (615)
Others

>  <Form> (615)
Free Base

>  <URL> (615)
http://www.selleckchem.com/products/4-Methylumbelliferone(4-MU).html

>  <CAS Number> (615)
90-33-5

>  <ALogP> (615)
2.104

>  <HBA_Count> (615)
2

>  <HBD_Count> (615)
1

>  <Num_RotatableBonds> (615)
0

>  <Name> (615)
4-Methylumbelliferone.cdx

$$$$
AESCULIN.cdx
csChFnd80/10191617512D

 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
    4.8413    5.5951    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
    6.0538    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.4786    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    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  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
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  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 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (616)
617

>  <Formula> (616)
C15H16O9

>  <MolWeight> (616)
340.28214

>  <Item Name> (616)
Aesculin (Esculin)

>  <Catalog Number> (616)
S2258

>  <Synonyms> (616)
Esculin

>  <Target> (616)
Others

>  <Form> (616)
Free Base

>  <URL> (616)
http://www.selleckchem.com/products/Aesculin(Esculin).html

>  <CAS Number> (616)
531-75-9

>  <ALogP> (616)
-0.514

>  <HBA_Count> (616)
4

>  <HBD_Count> (616)
5

>  <Num_RotatableBonds> (616)
3

>  <Name> (616)
AESCULIN.cdx

$$$$
Amygdalin.cdx
csChFnd80/10191617512D

 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
    4.8413   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  1  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
    2.4207   12.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (617)
618

>  <Formula> (617)
C20H27NO11

>  <MolWeight> (617)
457.42848

>  <Item Name> (617)
Amygdalin

>  <Catalog Number> (617)
S2260

>  <Synonyms> (617)
N/A

>  <Target> (617)
Others

>  <Form> (617)
Free Base

>  <URL> (617)
http://www.selleckchem.com/products/Amygdalin.html

>  <CAS Number> (617)
29883-15-6

>  <ALogP> (617)
-2.403

>  <HBA_Count> (617)
4

>  <HBD_Count> (617)
7

>  <Num_RotatableBonds> (617)
7

>  <Name> (617)
Amygdalin.cdx

$$$$
Andrographolide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (618)
619

>  <Formula> (618)
C20H30O5

>  <MolWeight> (618)
350.4492

>  <Item Name> (618)
Andrographolide

>  <Catalog Number> (618)
S2261

>  <Synonyms> (618)
N/A

>  <Target> (618)
Others

>  <Form> (618)
Free Base

>  <URL> (618)
http://www.selleckchem.com/products/Andrographolide.html

>  <CAS Number> (618)
5508-58-7

>  <ALogP> (618)
2.056

>  <HBA_Count> (618)
2

>  <HBD_Count> (618)
3

>  <Num_RotatableBonds> (618)
3

>  <Name> (618)
Andrographolide.cdx

$$$$
Apigenin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (619)
620

>  <Formula> (619)
C15H10O5

>  <MolWeight> (619)
270.2369

>  <Item Name> (619)
Apigenin

>  <Catalog Number> (619)
S2262

>  <Synonyms> (619)
N/A

>  <Target> (619)
P450

>  <Form> (619)
Free Base

>  <URL> (619)
http://www.selleckchem.com/products/Apigenin.html

>  <CAS Number> (619)
520-36-5

>  <ALogP> (619)
2.41

>  <HBA_Count> (619)
2

>  <HBD_Count> (619)
3

>  <Num_RotatableBonds> (619)
1

>  <Name> (619)
Apigenin.cdx

$$$$
Arbutin.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (620)
621

>  <Formula> (620)
C12H16O7

>  <MolWeight> (620)
272.25124

>  <Item Name> (620)
Arbutin (Uva, p-Arbutin)

>  <Catalog Number> (620)
S2263

>  <Synonyms> (620)
Uva, Ursi, p-Arbutin, Hydroquinone ¦Â-D-glucopyranoside

>  <Target> (620)
Others

>  <Form> (620)
Free Base

>  <URL> (620)
http://www.selleckchem.com/products/Arbutin(Uva,-p-Arbutin).html

>  <CAS Number> (620)
497-76-7

>  <ALogP> (620)
-0.584

>  <HBA_Count> (620)
2

>  <HBD_Count> (620)
5

>  <Num_RotatableBonds> (620)
3

>  <Name> (620)
Arbutin.cdx

$$$$
Ipriflavone.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (621)
622

>  <Formula> (621)
C18H16O3

>  <MolWeight> (621)
280.31784

>  <Item Name> (621)
Ipriflavone

>  <Catalog Number> (621)
S2422

>  <Synonyms> (621)
N/A

>  <Target> (621)
Others

>  <Form> (621)
Free Base

>  <URL> (621)
http://www.selleckchem.com/products/ipriflavone.html

>  <CAS Number> (621)
35212-22-7

>  <ALogP> (621)
3.576

>  <HBA_Count> (621)
3

>  <HBD_Count> (621)
0

>  <Num_RotatableBonds> (621)
3

>  <Name> (621)
Ipriflavone.cdx

$$$$
Asiatic acid.cdx
csChFnd80/10191617512D

 38 42  0  0  0  0  0  0  0  0999 V2000
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C30H48O5

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Asiatic acid

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S2266

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N/A

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p38 MAPK

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Free Base

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http://www.selleckchem.com/products/Asiatic-acid.html

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464-92-6

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Baicalein.cdx
csChFnd80/10191617512D

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P450

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Free Base

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491-67-8

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Baicalein.cdx

$$$$
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csChFnd80/10191617512D

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GluR

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Free Base

>  <URL> (624)
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MPEP.cdx

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PNU200577.cdx
csChFnd80/10191617512D

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626

>  <Formula> (625)
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>  <MolWeight> (625)
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>  <Item Name> (625)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Catalog Number> (625)
S2659

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N/A

>  <Target> (625)
AChR

>  <Form> (625)
Free Base

>  <URL> (625)
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>  <CAS Number> (625)
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PNU200577.cdx

$$$$
Baicalin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (626)
627

>  <Formula> (626)
C21H18O11

>  <MolWeight> (626)
446.36102

>  <Item Name> (626)
Baicalin

>  <Catalog Number> (626)
S2269

>  <Synonyms> (626)
N/A

>  <Target> (626)
Others

>  <Form> (626)
Free Base

>  <URL> (626)
http://www.selleckchem.com/products/Baicalin.html

>  <CAS Number> (626)
21967-41-9

>  <ALogP> (626)
0.608

>  <HBA_Count> (626)
5

>  <HBD_Count> (626)
5

>  <Num_RotatableBonds> (626)
4

>  <Name> (626)
Baicalin.cdx

$$$$
Azithromycin.cdx
csChFnd80/10191617512D

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   10.4281    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (627)
628

>  <Formula> (627)
C38H72N2O12

>  <MolWeight> (627)
748.98448

>  <Item Name> (627)
Azithromycin

>  <Catalog Number> (627)
s1835

>  <Synonyms> (627)
CP-62993, XZ-450

>  <Target> (627)
autophagy

>  <Form> (627)
Free Base

>  <URL> (627)
http://www.selleckchem.com/products/azithromycin-zithromax.h

>  <CAS Number> (627)
83905-01-5

>  <ALogP> (627)
2.078

>  <HBA_Count> (627)
7

>  <HBD_Count> (627)
3

>  <Num_RotatableBonds> (627)
7

>  <Name> (627)
Azithromycin.cdx

$$$$
VX 765.cdx
csChFnd80/10191617512D

 35 37  0  0  0  0  0  0  0  0999 V2000
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   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (628)
629

>  <Formula> (628)
C24H33ClN4O6

>  <MolWeight> (628)
508.99502

>  <Item Name> (628)
Belnacasan (VX-765)

>  <Catalog Number> (628)
S2228

>  <Synonyms> (628)
N/A

>  <Target> (628)
Caspase

>  <Form> (628)
Free Base

>  <URL> (628)
http://www.selleckchem.com/products/VX-765.html

>  <CAS Number> (628)
273404-37-8

>  <ALogP> (628)
1.698

>  <HBA_Count> (628)
6

>  <HBD_Count> (628)
3

>  <Num_RotatableBonds> (628)
8

>  <Name> (628)
VX 765.cdx

$$$$
Bengenin.cdx
csChFnd80/10191617512D

 25 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (629)
630

>  <Formula> (629)
C14H16O9

>  <MolWeight> (629)
328.27144

>  <Item Name> (629)
Bergenin (Cuscutin)

>  <Catalog Number> (629)
S2270

>  <Synonyms> (629)
Cuscutin

>  <Target> (629)
Others

>  <Form> (629)
Free Base

>  <URL> (629)
http://www.selleckchem.com/products/Bergenin-(Cuscutin).html

>  <CAS Number> (629)
477-90-7

>  <ALogP> (629)
-0.849

>  <HBA_Count> (629)
4

>  <HBD_Count> (629)
5

>  <Num_RotatableBonds> (629)
2

>  <Name> (629)
Bengenin.cdx

$$$$
Berberine  Hydrochloride.cdx
csChFnd80/10191617512D

 26 29  0  0  0  0  0  0  0  0999 V2000
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 10  5  1  0  0  0  0
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 14  9  1  0  0  0  0
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  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (630)
631

>  <Formula> (630)
C20H18ClNO4

>  <MolWeight> (630)
371.81422

>  <Item Name> (630)
Berberine Hydrochloride

>  <Catalog Number> (630)
S2271

>  <Synonyms> (630)
N/A

>  <Target> (630)
Others

>  <Form> (630)
Hydrochloride

>  <URL> (630)
http://www.selleckchem.com/products/Berberine-Hydrochloride.html

>  <CAS Number> (630)
633-65-8

>  <ALogP> (630)
1.289

>  <HBA_Count> (630)
4

>  <HBD_Count> (630)
0

>  <Num_RotatableBonds> (630)
2

>  <Name> (630)
Berberine  Hydrochloride.cdx

$$$$
Bilobalide.cdx
csChFnd80/10191617512D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.2921    5.5691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    4.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4247    4.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1595    2.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1247    2.5918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2574    3.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8247    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
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  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  4  1  0  0  0  0
  4  9  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 15  2  0  0  0  0
  2 16  2  0  0  0  0
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  6 25  1  1  0  0  0
M  END
>  <Mol_ID> (631)
632

>  <Formula> (631)
C15H18O8

>  <MolWeight> (631)
326.29862

>  <Item Name> (631)
Bilobalide

>  <Catalog Number> (631)
S2276

>  <Synonyms> (631)
N/A

>  <Target> (631)
Others

>  <Form> (631)
Free Base

>  <URL> (631)
http://www.selleckchem.com/products/Bilobalide.html

>  <CAS Number> (631)
33570-04-6

>  <ALogP> (631)
-0.641

>  <HBA_Count> (631)
6

>  <HBD_Count> (631)
1

>  <Num_RotatableBonds> (631)
1

>  <Name> (631)
Bilobalide.cdx

$$$$
Caffeic acid.cdx
csChFnd80/10191617512D

 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
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    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
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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
  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> (632)
633

>  <Formula> (632)
C9H8O4

>  <MolWeight> (632)
180.15742

>  <Item Name> (632)
Caffeic acid

>  <Catalog Number> (632)
S2277

>  <Synonyms> (632)
N/A

>  <Target> (632)
Others

>  <Form> (632)
Free Base

>  <URL> (632)
http://www.selleckchem.com/products/Caffeic-acid.html

>  <CAS Number> (632)
331-39-5

>  <ALogP> (632)
1.443

>  <HBA_Count> (632)
1

>  <HBD_Count> (632)
2

>  <Num_RotatableBonds> (632)
2

>  <Name> (632)
Caffeic acid.cdx

$$$$
Chlorogenic acid.cdx
csChFnd80/10191617512D

 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
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    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
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   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
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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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 10 12  2  0  0  0  0
 10 13  1  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> (633)
634

>  <Formula> (633)
C16H18O9

>  <MolWeight> (633)
354.30872

>  <Item Name> (633)
Chlorogenic acid

>  <Catalog Number> (633)
S2280

>  <Synonyms> (633)
N/A

>  <Target> (633)
Others

>  <Form> (633)
Free Base

>  <URL> (633)
http://www.selleckchem.com/products/Chlorogenic-acid.html

>  <CAS Number> (633)
327-97-9

>  <ALogP> (633)
-0.34

>  <HBA_Count> (633)
3

>  <HBD_Count> (633)
4

>  <Num_RotatableBonds> (633)
5

>  <Name> (633)
Chlorogenic acid.cdx

$$$$
Chrysin.cdx
csChFnd80/10191617512D

 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
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    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
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 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
M  END
>  <Mol_ID> (634)
635

>  <Formula> (634)
C15H10O4

>  <MolWeight> (634)
254.2375

>  <Item Name> (634)
Chrysin

>  <Catalog Number> (634)
S2281

>  <Synonyms> (634)
N/A

>  <Target> (634)
Others

>  <Form> (634)
Free Base

>  <URL> (634)
http://www.selleckchem.com/products/Chrysin.html

>  <CAS Number> (634)
480-40-0

>  <ALogP> (634)
2.652

>  <HBA_Count> (634)
2

>  <HBD_Count> (634)
2

>  <Num_RotatableBonds> (634)
1

>  <Name> (634)
Chrysin.cdx

$$$$
Cinchonidine.cdx
csChFnd80/10191617512D

 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
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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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 10  3  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 16  1  0  0  0  0
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M  END
>  <Mol_ID> (635)
636

>  <Formula> (635)
C19H22N2O

>  <MolWeight> (635)
294.39078

>  <Item Name> (635)
Cinchonidine

>  <Catalog Number> (635)
S2282

>  <Synonyms> (635)
N/A

>  <Target> (635)
Others

>  <Form> (635)
Free Base

>  <URL> (635)
http://www.selleckchem.com/products/Cinchonidine.html

>  <CAS Number> (635)
485-71-2

>  <ALogP> (635)
2.75

>  <HBA_Count> (635)
1

>  <HBD_Count> (635)
1

>  <Num_RotatableBonds> (635)
3

>  <Name> (635)
Cinchonidine.cdx

$$$$
Cryptotanshinone.cdx
csChFnd80/10191617512D

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    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 18  1  0  0  0  0
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 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (636)
637

>  <Formula> (636)
C19H20O3

>  <MolWeight> (636)
296.3603

>  <Item Name> (636)
Cryptotanshinone

>  <Catalog Number> (636)
S2285

>  <Synonyms> (636)
N/A

>  <Target> (636)
STAT

>  <Form> (636)
Free Base

>  <URL> (636)
http://www.selleckchem.com/products/Cryptotanshinone.html

>  <CAS Number> (636)
35825-57-1

>  <ALogP> (636)
3.761

>  <HBA_Count> (636)
3

>  <HBD_Count> (636)
0

>  <Num_RotatableBonds> (636)
0

>  <Name> (636)
Cryptotanshinone.cdx

$$$$
AMLODIPINE (amlodipine).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (637)
638

>  <Formula> (637)
C20H25ClN2O5

>  <MolWeight> (637)
408.8759

>  <Item Name> (637)
Amlodipine (Norvasc)

>  <Catalog Number> (637)
S1905

>  <Synonyms> (637)
Istin, Norvasc, Caduet

>  <Target> (637)
Calcium Channel

>  <Form> (637)
Free Base

>  <URL> (637)
http://www.selleckchem.com/products/Amlodipine(Norvasc).html

>  <CAS Number> (637)
88150-42-9

>  <ALogP> (637)
1.576

>  <HBA_Count> (637)
5

>  <HBD_Count> (637)
2

>  <Num_RotatableBonds> (637)
10

>  <Name> (637)
AMLODIPINE (amlodipine).cdx

$$$$
Cyclosporin A.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (638)
639

>  <Formula> (638)
C62H111N11O12

>  <MolWeight> (638)
1202.61124

>  <Item Name> (638)
Cyclosporin A (Cyclosporine A)

>  <Catalog Number> (638)
S2286

>  <Synonyms> (638)
Cyclosporine A

>  <Target> (638)
Others

>  <Form> (638)
Free Base

>  <URL> (638)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

>  <CAS Number> (638)
59865-13-3

>  <ALogP> (638)
4.333

>  <HBA_Count> (638)
11

>  <HBD_Count> (638)
5

>  <Num_RotatableBonds> (638)
15

>  <Name> (638)
Cyclosporin A.cdx

$$$$
Cytisine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (639)
640

>  <Formula> (639)
C11H14N2O

>  <MolWeight> (639)
190.24166

>  <Item Name> (639)
Cytisine (Baphitoxine, Sophorine)

>  <Catalog Number> (639)
S2287

>  <Synonyms> (639)
Baphitoxine, Sophorine

>  <Target> (639)
Others

>  <Form> (639)
Free Base

>  <URL> (639)
http://www.selleckchem.com/products/Cytisine(Baphitoxine,-Sophorine).html

>  <CAS Number> (639)
485-35-8

>  <ALogP> (639)
-0.338

>  <HBA_Count> (639)
1

>  <HBD_Count> (639)
1

>  <Num_RotatableBonds> (639)
0

>  <Name> (639)
Cytisine.cdx

$$$$
DL-Carnitine hydrochloride.cdx
csChFnd80/10191617512D

 12 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (640)
641

>  <Formula> (640)
C7H16ClNO3

>  <MolWeight> (640)
197.65984

>  <Item Name> (640)
DL-Carnitine hydrochloride

>  <Catalog Number> (640)
S2293

>  <Synonyms> (640)
N/A

>  <Target> (640)
Others

>  <Form> (640)
Hydrochloride

>  <URL> (640)
http://www.selleckchem.com/products/DL-Carnitine-hydrochloride.html

>  <CAS Number> (640)
461-05-2

>  <ALogP> (640)
-4.49

>  <HBA_Count> (640)
1

>  <HBD_Count> (640)
1

>  <Num_RotatableBonds> (640)
4

>  <Name> (640)
DL-Carnitine hydrochloride.cdx

$$$$
Emodin.cdx
csChFnd80/10191617512D

 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> (641)
642

>  <Formula> (641)
C15H10O5

>  <MolWeight> (641)
270.2369

>  <Item Name> (641)
Emodin

>  <Catalog Number> (641)
S2295

>  <Synonyms> (641)
N/A

>  <Target> (641)
Others

>  <Form> (641)
Free Base

>  <URL> (641)
http://www.selleckchem.com/products/Emodin.html

>  <CAS Number> (641)
518-82-1

>  <ALogP> (641)
2.568

>  <HBA_Count> (641)
2

>  <HBD_Count> (641)
3

>  <Num_RotatableBonds> (641)
0

>  <Name> (641)
Emodin.cdx

$$$$
Enoxolone.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (642)
643

>  <Formula> (642)
C30H46O4

>  <MolWeight> (642)
470.68384

>  <Item Name> (642)
Enoxolone (Glycyrrhetin)

>  <Catalog Number> (642)
S2296

>  <Synonyms> (642)
Glycyrrhetin, Uralenic acid

>  <Target> (642)
Others

>  <Form> (642)
Free Base

>  <URL> (642)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

>  <CAS Number> (642)
471-53-4

>  <ALogP> (642)
5.656

>  <HBA_Count> (642)
2

>  <HBD_Count> (642)
1

>  <Num_RotatableBonds> (642)
1

>  <Name> (642)
Enoxolone.cdx

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/10191617512D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (643)
644

>  <Formula> (643)
C20H16N2O5

>  <MolWeight> (643)
364.35144

>  <Item Name> (643)
10-Hydroxycamptothecin

>  <Catalog Number> (643)
S2423

>  <Synonyms> (643)
N/A

>  <Target> (643)
Topoisomerase

>  <Form> (643)
Free Base

>  <URL> (643)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

>  <CAS Number> (643)
19685-09-7

>  <ALogP> (643)
1.504

>  <HBA_Count> (643)
4

>  <HBD_Count> (643)
1

>  <Num_RotatableBonds> (643)
1

>  <Name> (643)
10-Hydroxycamptothecin.cdx

$$$$
Fisetin.cdx
csChFnd80/10191617512D

 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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M  END
>  <Mol_ID> (644)
645

>  <Formula> (644)
C15H10O6

>  <MolWeight> (644)
286.2363

>  <Item Name> (644)
Fisetin (Fustel)

>  <Catalog Number> (644)
S2298

>  <Synonyms> (644)
Fustel, Viset

>  <Target> (644)
Others

>  <Form> (644)
Free Base

>  <URL> (644)
http://www.selleckchem.com/products/Fisetin(Fustel).html

>  <CAS Number> (644)
528-48-3

>  <ALogP> (644)
1.872

>  <HBA_Count> (644)
2

>  <HBD_Count> (644)
4

>  <Num_RotatableBonds> (644)
1

>  <Name> (644)
Fisetin.cdx

$$$$
Formononetin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (645)
646

>  <Formula> (645)
C16H12O4

>  <MolWeight> (645)
268.26408

>  <Item Name> (645)
Formononetin (Formononetol)

>  <Catalog Number> (645)
S2299

>  <Synonyms> (645)
Biochanin B, Formononetol

>  <Target> (645)
Others

>  <Form> (645)
Free Base

>  <URL> (645)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

>  <CAS Number> (645)
485-72-3

>  <ALogP> (645)
2.608

>  <HBA_Count> (645)
3

>  <HBD_Count> (645)
1

>  <Num_RotatableBonds> (645)
2

>  <Name> (645)
Formononetin.cdx

$$$$
Fumalic acid.cdx
csChFnd80/10191617512D

 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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M  END
>  <Mol_ID> (646)
647

>  <Formula> (646)
C10H10O4

>  <MolWeight> (646)
194.184

>  <Item Name> (646)
Fumalic acid (Ferulic acid)

>  <Catalog Number> (646)
S2300

>  <Synonyms> (646)
Ferulic acid

>  <Target> (646)
Others

>  <Form> (646)
Free Base

>  <URL> (646)
http://www.selleckchem.com/products/Fumalic-acid(Ferulic-acid).html

>  <CAS Number> (646)
1135-24-6

>  <ALogP> (646)
1.669

>  <HBA_Count> (646)
2

>  <HBD_Count> (646)
1

>  <Num_RotatableBonds> (646)
3

>  <Name> (646)
Fumalic acid.cdx

$$$$
Gramine.cdx
csChFnd80/10191617512D

 13 14  0  0  0  0  0  0  0  0999 V2000
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    4.1875    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (647)
648

>  <Formula> (647)
C11H14N2

>  <MolWeight> (647)
174.24226

>  <Item Name> (647)
Gramine

>  <Catalog Number> (647)
S2304

>  <Synonyms> (647)
N/A

>  <Target> (647)
Others

>  <Form> (647)
Free Base

>  <URL> (647)
http://www.selleckchem.com/products/Gramine.html

>  <CAS Number> (647)
87-52-5

>  <ALogP> (647)
2.197

>  <HBA_Count> (647)
0

>  <HBD_Count> (647)
1

>  <Num_RotatableBonds> (647)
2

>  <Name> (647)
Gramine.cdx

$$$$

csChFnd80/10191617512D

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M  END
>  <Mol_ID> (648)
649

>  <Formula> (648)
C47H80O17

>  <MolWeight> (648)
917.1279

>  <Item Name> (648)
Gynostemma Extract

>  <Catalog Number> (648)
S2306

>  <Synonyms> (648)
N/A

>  <Target> (648)
Others

>  <Form> (648)
Free Base

>  <URL> (648)
http://www.selleckchem.com/products/Gynostemma-Extract.html

>  <CAS Number> (648)
80321-63-7

>  <ALogP> (648)
1.059

>  <HBA_Count> (648)
6

>  <HBD_Count> (648)
11

>  <Num_RotatableBonds> (648)
12

$$$$
Rotundine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (649)
650

>  <Formula> (649)
C21H25NO4

>  <MolWeight> (649)
355.4275

>  <Item Name> (649)
Rotundine

>  <Catalog Number> (649)
S2437

>  <Synonyms> (649)
N/A

>  <Target> (649)
Dopamine Receptor

>  <Form> (649)
Free Base

>  <URL> (649)
http://www.selleckchem.com/products/rotundine.html

>  <CAS Number> (649)
483-14-7

>  <ALogP> (649)
3.599

>  <HBA_Count> (649)
4

>  <HBD_Count> (649)
0

>  <Num_RotatableBonds> (649)
4

>  <Name> (649)
Rotundine.cdx

$$$$
Tolbutamide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (650)
651

>  <Formula> (650)
C12H18N2O3S

>  <MolWeight> (650)
270.34792

>  <Item Name> (650)
Tolbutamide

>  <Catalog Number> (650)
S2443

>  <Synonyms> (650)
N/A

>  <Target> (650)
Potassium Channel

>  <Form> (650)
Free Base

>  <URL> (650)
http://www.selleckchem.com/products/tolbutamide.html

>  <CAS Number> (650)
64-77-7

>  <ALogP> (650)
2.336

>  <HBA_Count> (650)
3

>  <HBD_Count> (650)
2

>  <Num_RotatableBonds> (650)
5

>  <Name> (650)
Tolbutamide.cdx

$$$$
Hesperetin.cdx
csChFnd80/10191617512D

 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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M  END
>  <Mol_ID> (651)
652

>  <Formula> (651)
C16H14O6

>  <MolWeight> (651)
302.27876

>  <Item Name> (651)
Hesperetin

>  <Catalog Number> (651)
S2308

>  <Synonyms> (651)
N/A

>  <Target> (651)
Histamine Receptor

>  <Form> (651)
Free Base

>  <URL> (651)
http://www.selleckchem.com/products/Hesperetin.html

>  <CAS Number> (651)
520-33-2

>  <ALogP> (651)
2.357

>  <HBA_Count> (651)
3

>  <HBD_Count> (651)
3

>  <Num_RotatableBonds> (651)
2

>  <Name> (651)
Hesperetin.cdx

$$$$
Hesperidin.cdx
csChFnd80/10191617512D

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    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
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    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> (652)
653

>  <Formula> (652)
C28H34O15

>  <MolWeight> (652)
610.56056

>  <Item Name> (652)
Hesperidin

>  <Catalog Number> (652)
S2309

>  <Synonyms> (652)
N/A

>  <Target> (652)
NULL

>  <Form> (652)
Free Base

>  <URL> (652)
http://www.selleckchem.com/products/Hesperidin.html

>  <CAS Number> (652)
520-26-3

>  <ALogP> (652)
-0.431

>  <HBA_Count> (652)
7

>  <HBD_Count> (652)
8

>  <Num_RotatableBonds> (652)
7

>  <Name> (652)
Hesperidin.cdx

$$$$
Honokiol.cdx
csChFnd80/10191617512D

 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
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 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> (653)
654

>  <Formula> (653)
C18H18O2

>  <MolWeight> (653)
266.33432

>  <Item Name> (653)
Honokiol

>  <Catalog Number> (653)
S2310

>  <Synonyms> (653)
N/A

>  <Target> (653)
Akt, MEK

>  <Form> (653)
Free Base

>  <URL> (653)
http://www.selleckchem.com/products/Honokiol.html

>  <CAS Number> (653)
35354-74-6

>  <ALogP> (653)
4.88

>  <HBA_Count> (653)
0

>  <HBD_Count> (653)
2

>  <Num_RotatableBonds> (653)
5

>  <Name> (653)
Honokiol.cdx

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/10191617512D

 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
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    9.0330    7.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    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> (654)
655

>  <Formula> (654)
C24H40O4

>  <MolWeight> (654)
392.572

>  <Item Name> (654)
Hyodeoxycholic acid (HDCA)

>  <Catalog Number> (654)
S2311

>  <Synonyms> (654)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA

>  <Target> (654)
Others

>  <Form> (654)
Free Base

>  <URL> (654)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

>  <CAS Number> (654)
83-49-8

>  <ALogP> (654)
4.014

>  <HBA_Count> (654)
1

>  <HBD_Count> (654)
2

>  <Num_RotatableBonds> (654)
4

>  <Name> (654)
Hyodeoxycholic acid.cdx

$$$$
Icariin.cdx
csChFnd80/10191617512D

 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
    2.4207    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4207    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 O   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
    6.0580    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3951    0.0000 O   0  0  0  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
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2704    8.3951    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 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1202    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3326    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    3.4951    0.0000 C   0  0  1  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
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (655)
656

>  <Formula> (655)
C33H40O15

>  <MolWeight> (655)
676.6617

>  <Item Name> (655)
Icariin

>  <Catalog Number> (655)
S2312

>  <Synonyms> (655)
N/A

>  <Target> (655)
PDE

>  <Form> (655)
Free Base

>  <URL> (655)
http://www.selleckchem.com/products/Icariin.html

>  <CAS Number> (655)
489-32-7

>  <ALogP> (655)
0.983

>  <HBA_Count> (655)
7

>  <HBD_Count> (655)
8

>  <Num_RotatableBonds> (655)
9

>  <Name> (655)
Icariin.cdx

$$$$
Indole-3-carbinol.cdx
csChFnd80/10191617512D

 11 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (656)
657

>  <Formula> (656)
C9H9NO

>  <MolWeight> (656)
147.17386

>  <Item Name> (656)
Indole-3-carbinol

>  <Catalog Number> (656)
S2313

>  <Synonyms> (656)
N/A

>  <Target> (656)
Others

>  <Form> (656)
Free Base

>  <URL> (656)
http://www.selleckchem.com/products/Indole-3-carbinol.html

>  <CAS Number> (656)
700-06-1

>  <ALogP> (656)
1.518

>  <HBA_Count> (656)
0

>  <HBD_Count> (656)
2

>  <Num_RotatableBonds> (656)
1

>  <Name> (656)
Indole-3-carbinol.cdx

$$$$
Kaempferol.cdx
csChFnd80/10191617512D

 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> (657)
658

>  <Formula> (657)
C15H10O6

>  <MolWeight> (657)
286.2363

>  <Item Name> (657)
Kaempferol

>  <Catalog Number> (657)
S2314

>  <Synonyms> (657)
N/A

>  <Target> (657)
Others

>  <Form> (657)
Free Base

>  <URL> (657)
http://www.selleckchem.com/products/Kaempferol.html

>  <CAS Number> (657)
520-18-3

>  <ALogP> (657)
1.872

>  <HBA_Count> (657)
2

>  <HBD_Count> (657)
4

>  <Num_RotatableBonds> (657)
1

>  <Name> (657)
Kaempferol.cdx

$$$$
Kinetin.cdx
csChFnd80/10191617512D

 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
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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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    4.5792    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> (658)
659

>  <Formula> (658)
C10H9N5O

>  <MolWeight> (658)
215.21136

>  <Item Name> (658)
Kinetin (6-Furfuryladenine)

>  <Catalog Number> (658)
S2316

>  <Synonyms> (658)
6-Furfuryladenine, N6-Furfuryladenine, 6-Furfurylaminopurine,Cytokinin

>  <Target> (658)
Others

>  <Form> (658)
Free Base

>  <URL> (658)
http://www.selleckchem.com/products/Kinetin(6-Furfuryladenine).html

>  <CAS Number> (658)
525-79-1

>  <ALogP> (658)
0.875

>  <HBA_Count> (658)
4

>  <HBD_Count> (658)
2

>  <Num_RotatableBonds> (658)
3

>  <Name> (658)
Kinetin.cdx

$$$$
L(+)-Rhamnose Monohydrate.cdx
csChFnd80/10191617512D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3951    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (659)
660

>  <Formula> (659)
C6H14O6

>  <MolWeight> (659)
182.17176

>  <Item Name> (659)
L (+)-Rhamnose Monohydrate

>  <Catalog Number> (659)
S2317

>  <Synonyms> (659)
N/A

>  <Target> (659)
Others

>  <Form> (659)
Monohydrate

>  <URL> (659)
http://www.selleckchem.com/products/L(+)-Rhamnose-Monohydrate.html

>  <CAS Number> (659)
10030-85-0

>  <ALogP> (659)
-1.833

>  <HBA_Count> (659)
1

>  <HBD_Count> (659)
3

>  <Num_RotatableBonds> (659)
0

>  <Name> (659)
L(+)-Rhamnose Monohydrate.cdx

$$$$
Luteolin.cdx
csChFnd80/10191617512D

 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> (660)
661

>  <Formula> (660)
C15H10O6

>  <MolWeight> (660)
286.2363

>  <Item Name> (660)
Luteolin

>  <Catalog Number> (660)
S2320

>  <Synonyms> (660)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (660)
PDE

>  <Form> (660)
Free Base

>  <URL> (660)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

>  <CAS Number> (660)
491-70-3

>  <ALogP> (660)
2.168

>  <HBA_Count> (660)
2

>  <HBD_Count> (660)
4

>  <Num_RotatableBonds> (660)
1

>  <Name> (660)
Luteolin.cdx

$$$$
Magnolol.cdx
csChFnd80/10191617512D

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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> (661)
662

>  <Formula> (661)
C18H18O2

>  <MolWeight> (661)
266.33432

>  <Item Name> (661)
Magnolol

>  <Catalog Number> (661)
S2321

>  <Synonyms> (661)
2,2'-Bichavicol

>  <Target> (661)
Others

>  <Form> (661)
Free Base

>  <URL> (661)
http://www.selleckchem.com/products/Magnolol(2,2-Bichavicol).html

>  <CAS Number> (661)
528-43-8

>  <ALogP> (661)
4.88

>  <HBA_Count> (661)
0

>  <HBD_Count> (661)
2

>  <Num_RotatableBonds> (661)
5

>  <Name> (661)
Magnolol.cdx

$$$$
matrine.cdx
csChFnd80/10191617512D

 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
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  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
  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> (662)
663

>  <Formula> (662)
C15H24N2O

>  <MolWeight> (662)
248.36386

>  <Item Name> (662)
Matrine ((+)-Matrine)

>  <Catalog Number> (662)
S2322

>  <Synonyms> (662)
(+)-Matrine

>  <Target> (662)
Opioid Receptor

>  <Form> (662)
Free Base

>  <URL> (662)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

>  <CAS Number> (662)
519-02-8

>  <ALogP> (662)
1.417

>  <HBA_Count> (662)
1

>  <HBD_Count> (662)
0

>  <Num_RotatableBonds> (662)
0

>  <Name> (662)
matrine.cdx

$$$$
Methyl-Hesperidin.cdx
csChFnd80/10191617512D

 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
    2.4207   10.0771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    9.6827    7.2795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
   12.0991    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    5.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    7.2795    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   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
   20.5819    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695   10.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.1819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    3.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695   11.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902   10.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902   11.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0561    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2685    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  1  9  1  1  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  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  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  6 33  1  6  0  0  0
  2 34  1  6  0  0  0
  3 35  1  6  0  0  0
 11 36  1  6  0  0  0
 13 37  1  6  0  0  0
 12 38  1  1  0  0  0
 19 39  1  0  0  0  0
 23 40  2  0  0  0  0
 31 41  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (663)
664

>  <Formula> (663)
C29H38O16

>  <MolWeight> (663)
642.60242

>  <Item Name> (663)
Methyl-Hesperidin

>  <Catalog Number> (663)
S2323

>  <Synonyms> (663)
N/A

>  <Target> (663)
Others

>  <Form> (663)
Free Base

>  <URL> (663)
http://www.selleckchem.com/products/Methyl-Hesperidin.html

>  <CAS Number> (663)
11013-97-1

>  <ALogP> (663)
-0.79

>  <HBA_Count> (663)
7

>  <HBD_Count> (663)
8

>  <Num_RotatableBonds> (663)
7

>  <Name> (663)
Methyl-Hesperidin.cdx

$$$$
Morin.cdx
csChFnd80/10191617512D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (664)
665

>  <Formula> (664)
C15H12O8

>  <MolWeight> (664)
320.25098

>  <Item Name> (664)
Morin hydrate (Aurantica)

>  <Catalog Number> (664)
S2325

>  <Synonyms> (664)
N/A

>  <Target> (664)
Others

>  <Form> (664)
Hydrate

>  <URL> (664)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

>  <CAS Number> (664)
6202-27-3

>  <ALogP> (664)
1.423

>  <HBA_Count> (664)
2

>  <HBD_Count> (664)
5

>  <Num_RotatableBonds> (664)
1

>  <Name> (664)
Morin.cdx

$$$$
Myricetin.cdx
csChFnd80/10191617512D

 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
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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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    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
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    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> (665)
666

>  <Formula> (665)
C15H10O8

>  <MolWeight> (665)
318.2351

>  <Item Name> (665)
Myricetin (Cannabiscetin)

>  <Catalog Number> (665)
S2326

>  <Synonyms> (665)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (665)
NULL

>  <Form> (665)
Free Base

>  <URL> (665)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

>  <CAS Number> (665)
529-44-2

>  <ALogP> (665)
1.388

>  <HBA_Count> (665)
2

>  <HBD_Count> (665)
6

>  <Num_RotatableBonds> (665)
1

>  <Name> (665)
Myricetin.cdx

$$$$
Myricitrin.cdx
csChFnd80/10191617512D

 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> (666)
667

>  <Formula> (666)
C21H20O12

>  <MolWeight> (666)
464.3763

>  <Item Name> (666)
Myricitrin (Myricitrine)

>  <Catalog Number> (666)
S2327

>  <Synonyms> (666)
Myricitrine, Myricitroside, Myricetol 3-rhamnoside, Myricetin 3-O-rhamnoside

>  <Target> (666)
Others

>  <Form> (666)
Free Base

>  <URL> (666)
http://www.selleckchem.com/products/Myricitrin(Myricitrine).html

>  <CAS Number> (666)
17912-87-7

>  <ALogP> (666)
0.347

>  <HBA_Count> (666)
4

>  <HBD_Count> (666)
8

>  <Num_RotatableBonds> (666)
3

>  <Name> (666)
Myricitrin.cdx

$$$$
Nalidixic acid.cdx
csChFnd80/10191617512D

 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> (667)
668

>  <Formula> (667)
C12H12N2O3

>  <MolWeight> (667)
232.23528

>  <Item Name> (667)
Nalidixic acid (NegGram)

>  <Catalog Number> (667)
S2328

>  <Synonyms> (667)
NegGram, Nevigramon, Nalidixin, Uronidix

>  <Target> (667)
Others

>  <Form> (667)
Free Base

>  <URL> (667)
http://www.selleckchem.com/products/Nalidixic-acid(NegGram).html

>  <CAS Number> (667)
389-08-2

>  <ALogP> (667)
1.176

>  <HBA_Count> (667)
3

>  <HBD_Count> (667)
0

>  <Num_RotatableBonds> (667)
2

>  <Name> (667)
Nalidixic acid.cdx

$$$$
Naringin.cdx
csChFnd80/10191617512D

 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> (668)
669

>  <Formula> (668)
C27H32O14

>  <MolWeight> (668)
580.53458

>  <Item Name> (668)
Naringin (Naringoside)

>  <Catalog Number> (668)
S2329

>  <Synonyms> (668)
Naringoside, Naringenine-7-rhamnosidoglucoside

>  <Target> (668)
Others

>  <Form> (668)
Free Base

>  <URL> (668)
http://www.selleckchem.com/products/Naringin(Naringoside).html

>  <CAS Number> (668)
10236-47-2

>  <ALogP> (668)
-0.415

>  <HBA_Count> (668)
6

>  <HBD_Count> (668)
8

>  <Num_RotatableBonds> (668)
6

>  <Name> (668)
Naringin.cdx

$$$$
Neohesperidin dihydrochalcone.cdx
csChFnd80/10191617512D

 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> (669)
670

>  <Formula> (669)
C28H36O15

>  <MolWeight> (669)
612.57644

>  <Item Name> (669)
Neohesperidin dihydrochalcone (Nhdc)

>  <Catalog Number> (669)
S2331

>  <Synonyms> (669)
Nhdc, Neohesperidin dc, Neohesperidin dhc

>  <Target> (669)
Others

>  <Form> (669)
Free Base

>  <URL> (669)
http://www.selleckchem.com/products/Neohesperidin-dihydrochalcone(Nhdc).html

>  <CAS Number> (669)
20702-77-6

>  <ALogP> (669)
-0.048

>  <HBA_Count> (669)
6

>  <HBD_Count> (669)
9

>  <Num_RotatableBonds> (669)
10

>  <Name> (669)
Neohesperidin dihydrochalcone.cdx

$$$$
Nobiletin.cdx
csChFnd80/10191617512D

 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
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    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> (670)
671

>  <Formula> (670)
C21H22O8

>  <MolWeight> (670)
402.39458

>  <Item Name> (670)
Nobiletin (Hexamethoxyflavone)

>  <Catalog Number> (670)
S2333

>  <Synonyms> (670)
N/A

>  <Target> (670)
Others

>  <Form> (670)
Free Base

>  <URL> (670)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

>  <CAS Number> (670)
478-01-3

>  <ALogP> (670)
3.038

>  <HBA_Count> (670)
8

>  <HBD_Count> (670)
0

>  <Num_RotatableBonds> (670)
7

>  <Name> (670)
Nobiletin.cdx

$$$$
Oleanolic Acid.cdx
csChFnd80/10191617512D

 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> (671)
672

>  <Formula> (671)
C30H48O3

>  <MolWeight> (671)
456.70032

>  <Item Name> (671)
Oleanolic Acid (Caryophyllin)

>  <Catalog Number> (671)
S2334

>  <Synonyms> (671)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B

>  <Target> (671)
Others

>  <Form> (671)
Free Base

>  <URL> (671)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

>  <CAS Number> (671)
508-02-1

>  <ALogP> (671)
6.282

>  <HBA_Count> (671)
1

>  <HBD_Count> (671)
1

>  <Num_RotatableBonds> (671)
1

>  <Name> (671)
Oleanolic Acid.cdx

$$$$
OROTIC ACID.cdx
csChFnd80/10191617512D

 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> (672)
673

>  <Formula> (672)
C5H4N2O4

>  <MolWeight> (672)
156.09626

>  <Item Name> (672)
Orotic acid (6-Carboxyuracil)

>  <Catalog Number> (672)
S2336

>  <Synonyms> (672)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan

>  <Target> (672)
Others

>  <Form> (672)
Free Base

>  <URL> (672)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

>  <CAS Number> (672)
65-86-1

>  <ALogP> (672)
-1.152

>  <HBA_Count> (672)
3

>  <HBD_Count> (672)
2

>  <Num_RotatableBonds> (672)
1

>  <Name> (672)
OROTIC ACID.cdx

$$$$
Osthole.cdx
csChFnd80/10191617512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (673)
674

>  <Formula> (673)
C15H16O3

>  <MolWeight> (673)
244.28574

>  <Item Name> (673)
Osthole (Osthol)

>  <Catalog Number> (673)
S2337

>  <Synonyms> (673)
Osthol, Ostole, Ostol

>  <Target> (673)
Others

>  <Form> (673)
Free Base

>  <URL> (673)
http://www.selleckchem.com/products/Osthole(Osthol).html

>  <CAS Number> (673)
484-12-8

>  <ALogP> (673)
3.74

>  <HBA_Count> (673)
3

>  <HBD_Count> (673)
0

>  <Num_RotatableBonds> (673)
3

>  <Name> (673)
Osthole.cdx

$$$$
Oxymatrine.cdx
csChFnd80/10191617512D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (674)
675

>  <Formula> (674)
C15H24N2O2

>  <MolWeight> (674)
264.36326

>  <Item Name> (674)
Oxymatrine (Matrine N-oxide)

>  <Catalog Number> (674)
S2338

>  <Synonyms> (674)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide

>  <Target> (674)
Others

>  <Form> (674)
Free Base

>  <URL> (674)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

>  <CAS Number> (674)
16837-52-8

>  <ALogP> (674)
0.61

>  <HBA_Count> (674)
1

>  <HBD_Count> (674)
0

>  <Num_RotatableBonds> (674)
0

>  <Name> (674)
Oxymatrine.cdx

$$$$
Paeonol.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (675)
676

>  <Formula> (675)
C9H10O3

>  <MolWeight> (675)
166.1739

>  <Item Name> (675)
Paeonol (Peonol)

>  <Catalog Number> (675)
S2339

>  <Synonyms> (675)
Peonol

>  <Target> (675)
Others

>  <Form> (675)
Free Base

>  <URL> (675)
http://www.selleckchem.com/products/Paeonol(Peonol).html

>  <CAS Number> (675)
552-41-0

>  <ALogP> (675)
1.311

>  <HBA_Count> (675)
2

>  <HBD_Count> (675)
1

>  <Num_RotatableBonds> (675)
2

>  <Name> (675)
Paeonol.cdx

$$$$
Parthenolide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (676)
677

>  <Formula> (676)
C15H20O3

>  <MolWeight> (676)
248.3175

>  <Item Name> (676)
Parthenolide ((-)-Parthenolide)

>  <Catalog Number> (676)
S2341

>  <Synonyms> (676)
N/A

>  <Target> (676)
Others

>  <Form> (676)
Free Base

>  <URL> (676)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

>  <CAS Number> (676)
20554-84-1

>  <ALogP> (676)
2.923

>  <HBA_Count> (676)
3

>  <HBD_Count> (676)
0

>  <Num_RotatableBonds> (676)
0

>  <Name> (676)
Parthenolide.cdx

$$$$
Phloretin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (677)
678

>  <Formula> (677)
C15H14O5

>  <MolWeight> (677)
274.26866

>  <Item Name> (677)
Phloretin (Dihydronaringenin)

>  <Catalog Number> (677)
S2342

>  <Synonyms> (677)
Dihydronaringenin, Phloretol

>  <Target> (677)
Others

>  <Form> (677)
Free Base

>  <URL> (677)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

>  <CAS Number> (677)
60-82-2

>  <ALogP> (677)
2.757

>  <HBA_Count> (677)
1

>  <HBD_Count> (677)
4

>  <Num_RotatableBonds> (677)
4

>  <Name> (677)
Phloretin.cdx

$$$$
Phlorizin.cdx
csChFnd80/10191617512D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (678)
679

>  <Formula> (678)
C21H24O10

>  <MolWeight> (678)
436.40926

>  <Item Name> (678)
Phlorizin (Phloridzin)

>  <Catalog Number> (678)
S2343

>  <Synonyms> (678)
Phlorhizin, Phlorizoside

>  <Target> (678)
Others

>  <Form> (678)
Free Base

>  <URL> (678)
http://www.selleckchem.com/products/Phlorizin(Phloridzin).html

>  <CAS Number> (678)
60-81-1

>  <ALogP> (678)
0.827

>  <HBA_Count> (678)
3

>  <HBD_Count> (678)
7

>  <Num_RotatableBonds> (678)
7

>  <Name> (678)
Phlorizin.cdx

$$$$
Piperine.cdx
csChFnd80/10191617512D

 21 23  0  0  0  0  0  0  0  0999 V2000
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 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> (679)
680

>  <Formula> (679)
C17H19NO3

>  <MolWeight> (679)
285.33766

>  <Item Name> (679)
Piperine (1-Piperoylpiperidine)

>  <Catalog Number> (679)
S2344

>  <Synonyms> (679)
Piperin

>  <Target> (679)
Others

>  <Form> (679)
Free Base

>  <URL> (679)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

>  <CAS Number> (679)
94-62-2

>  <ALogP> (679)
2.864

>  <HBA_Count> (679)
3

>  <HBD_Count> (679)
0

>  <Num_RotatableBonds> (679)
3

>  <Name> (679)
Piperine.cdx

$$$$
Puerarin.cdx
csChFnd80/10191617512D

 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
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    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
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    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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> (680)
681

>  <Formula> (680)
C21H20O10

>  <MolWeight> (680)
432.3775

>  <Item Name> (680)
Puerarin (Kakonein)

>  <Catalog Number> (680)
S2346

>  <Synonyms> (680)
NPI-31G

>  <Target> (680)
Others

>  <Form> (680)
Free Base

>  <URL> (680)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

>  <CAS Number> (680)
3681-99-0

>  <ALogP> (680)
0.21

>  <HBA_Count> (680)
4

>  <HBD_Count> (680)
6

>  <Num_RotatableBonds> (680)
4

>  <Name> (680)
Puerarin.cdx

$$$$
Quercetin dihydrate.cdx
csChFnd80/10191617512D

 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> (681)
682

>  <Formula> (681)
C15H14O9

>  <MolWeight> (681)
338.26626

>  <Item Name> (681)
Quercetin dihydrate (Sophoretin)

>  <Catalog Number> (681)
S2347

>  <Synonyms> (681)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin

>  <Target> (681)
Others

>  <Form> (681)
Dihydrate

>  <URL> (681)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

>  <CAS Number> (681)
6151-25-3

>  <ALogP> (681)
1.216

>  <HBA_Count> (681)
2

>  <HBD_Count> (681)
5

>  <Num_RotatableBonds> (681)
1

>  <Name> (681)
Quercetin dihydrate.cdx

$$$$
Rutaecarpine.cdx
csChFnd80/10191617512D

 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> (682)
683

>  <Formula> (682)
C18H13N3O

>  <MolWeight> (682)
287.31532

>  <Item Name> (682)
Rutaecarpine (Rutecarpine)

>  <Catalog Number> (682)
S2349

>  <Synonyms> (682)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine

>  <Target> (682)
Others

>  <Form> (682)
Free Base

>  <URL> (682)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

>  <CAS Number> (682)
84-26-4

>  <ALogP> (682)
3.359

>  <HBA_Count> (682)
2

>  <HBD_Count> (682)
1

>  <Num_RotatableBonds> (682)
0

>  <Name> (682)
Rutaecarpine.cdx

$$$$
Rutin DAB10.cdx
csChFnd80/10191617512D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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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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    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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M  END
>  <Mol_ID> (683)
684

>  <Formula> (683)
C27H30O16

>  <MolWeight> (683)
610.5175

>  <Item Name> (683)
Rutin (Rutoside)

>  <Catalog Number> (683)
S2350

>  <Synonyms> (683)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin

>  <Target> (683)
NULL

>  <Form> (683)
Free Base

>  <URL> (683)
http://www.selleckchem.com/products/Rutin(Rutoside).html

>  <CAS Number> (683)
153-18-4

>  <ALogP> (683)
-1.158

>  <HBA_Count> (683)
6

>  <HBD_Count> (683)
10

>  <Num_RotatableBonds> (683)
6

>  <Name> (683)
Rutin DAB10.cdx

$$$$
Salicin.cdx
csChFnd80/10191617512D

 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 20  1  1  0  0  0
M  END
>  <Mol_ID> (684)
685

>  <Formula> (684)
C13H18O7

>  <MolWeight> (684)
286.27782

>  <Item Name> (684)
Salicin (Salicoside, Salicine)

>  <Catalog Number> (684)
S2351

>  <Synonyms> (684)
Salicoside, Salicine

>  <Target> (684)
Others

>  <Form> (684)
Free Base

>  <URL> (684)
http://www.selleckchem.com/products/Salicin(Salicoside,-Salicine).html

>  <CAS Number> (684)
138-52-3

>  <ALogP> (684)
-0.947

>  <HBA_Count> (684)
2

>  <HBD_Count> (684)
5

>  <Num_RotatableBonds> (684)
4

>  <Name> (684)
Salicin.cdx

$$$$
Sclareol.cdx
csChFnd80/10191617512D

 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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 10  5  1  0  0  0  0
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  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (685)
686

>  <Formula> (685)
C20H36O2

>  <MolWeight> (685)
308.49864

>  <Item Name> (685)
Sclareol

>  <Catalog Number> (685)
S2354

>  <Synonyms> (685)
N/A

>  <Target> (685)
Others

>  <Form> (685)
Free Base

>  <URL> (685)
http://www.selleckchem.com/products/Sclareol.html

>  <CAS Number> (685)
515-03-7

>  <ALogP> (685)
4.27

>  <HBA_Count> (685)
0

>  <HBD_Count> (685)
0

>  <Num_RotatableBonds> (685)
4

>  <Name> (685)
Sclareol.cdx

$$$$
Sodium Danshensu.cdx
csChFnd80/10191617512D

 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
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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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M  END
>  <Mol_ID> (686)
687

>  <Formula> (686)
C9H9NaO5

>  <MolWeight> (686)
220.15453

>  <Item Name> (686)
Sodium Danshensu

>  <Catalog Number> (686)
S2401

>  <Synonyms> (686)
N/A

>  <Target> (686)
P450

>  <Form> (686)
Sodium Salt

>  <URL> (686)
http://www.selleckchem.com/products/Sodium-Danshensu.html

>  <CAS Number> (686)
67920-52-9

>  <ALogP> (686)
-0.795

>  <HBA_Count> (686)
0

>  <HBD_Count> (686)
3

>  <Num_RotatableBonds> (686)
3

>  <Name> (686)
Sodium Danshensu.cdx

$$$$
Isoliquiritigenin.cdx
csChFnd80/10191617512D

 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
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    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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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    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    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
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  1  2  2  0  0  0  0
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 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (687)
688

>  <Formula> (687)
C15H12O4

>  <MolWeight> (687)
256.25338

>  <Item Name> (687)
Isoliquiritigenin

>  <Catalog Number> (687)
S2404

>  <Synonyms> (687)
N/A

>  <Target> (687)
Others

>  <Form> (687)
Free Base

>  <URL> (687)
http://www.selleckchem.com/products/Isoliquiritigenin.html

>  <CAS Number> (687)
961-29-5

>  <ALogP> (687)
2.975

>  <HBA_Count> (687)
1

>  <HBD_Count> (687)
3

>  <Num_RotatableBonds> (687)
3

>  <Name> (687)
Isoliquiritigenin.cdx

$$$$
Chrysophanic acid.cdx
csChFnd80/10191617512D

 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
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  1  2  2  0  0  0  0
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 14  9  1  0  0  0  0
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 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (688)
689

>  <Formula> (688)
C15H10O4

>  <MolWeight> (688)
254.2375

>  <Item Name> (688)
Chrysophanic acid (Chrysophanol)

>  <Catalog Number> (688)
S2406

>  <Synonyms> (688)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (688)
EGFR, mTOR

>  <Form> (688)
Free Base

>  <URL> (688)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

>  <CAS Number> (688)
481-74-3

>  <ALogP> (688)
2.81

>  <HBA_Count> (688)
2

>  <HBD_Count> (688)
2

>  <Num_RotatableBonds> (688)
0

>  <Name> (688)
Chrysophanic acid.cdx

$$$$
Curcumol.cdx
csChFnd80/10191617512D

 18 20  0  0  0  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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 10 12  1  1  0  0  0
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  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (689)
690

>  <Formula> (689)
C15H24O2

>  <MolWeight> (689)
236.34986

>  <Item Name> (689)
Curcumol

>  <Catalog Number> (689)
S2407

>  <Synonyms> (689)
N/A

>  <Target> (689)
Others

>  <Form> (689)
Free Base

>  <URL> (689)
http://www.selleckchem.com/products/Curcumol.html

>  <CAS Number> (689)
4871-97-0

>  <ALogP> (689)
2.786

>  <HBA_Count> (689)
1

>  <HBD_Count> (689)
0

>  <Num_RotatableBonds> (689)
1

>  <Name> (689)
Curcumol.cdx

$$$$
Amantadine HCl.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (690)
691

>  <Formula> (690)
C10H18ClN

>  <MolWeight> (690)
187.70962

>  <Item Name> (690)
Amantadine hydrochloride (Symmetrel)

>  <Catalog Number> (690)
S2451

>  <Synonyms> (690)
Symmetrel

>  <Target> (690)
Dopamine Receptor

>  <Form> (690)
Hydrochloride

>  <URL> (690)
selleckchem.com/products/Amantadine-hydrochloride(Symmetrel).html

>  <CAS Number> (690)
665-66-7

>  <ALogP> (690)
1.877

>  <HBA_Count> (690)
0

>  <HBD_Count> (690)
1

>  <Num_RotatableBonds> (690)
0

>  <Name> (690)
Amantadine HCl.cdx

$$$$
Amfebutamone HCl.cdx
csChFnd80/10191617512D

 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
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    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
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    0.0000    2.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (691)
692

>  <Formula> (691)
C13H19Cl2NO

>  <MolWeight> (691)
276.20206

>  <Item Name> (691)
Amfebutamone (Bupropion) HCl

>  <Catalog Number> (691)
S2452

>  <Synonyms> (691)
Wellbutrin, Zyban, Budeprion

>  <Target> (691)
Dopamine Receptor

>  <Form> (691)
Hydrochloride

>  <URL> (691)
http://www.selleckchem.com/products/Amfebutamone-hydrochloride(Bupropion).html

>  <CAS Number> (691)
31677-93-7

>  <ALogP> (691)
3.501

>  <HBA_Count> (691)
1

>  <HBD_Count> (691)
1

>  <Num_RotatableBonds> (691)
4

>  <Name> (691)
Amfebutamone HCl.cdx

$$$$
Benserazide hydrochloride.cdx
csChFnd80/10191617512D

 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
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 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (692)
693

>  <Formula> (692)
C10H16ClN3O5

>  <MolWeight> (692)
293.70414

>  <Item Name> (692)
Benserazide

>  <Catalog Number> (692)
S2453

>  <Synonyms> (692)
Serazide

>  <Target> (692)
Dopamine Receptor

>  <Form> (692)
Hydrochloride

>  <URL> (692)
selleckchem.com/products/Benserazide-hydrochloride(Serazide).html

>  <CAS Number> (692)
14919-77-8

>  <ALogP> (692)
-1.245

>  <HBA_Count> (692)
1

>  <HBD_Count> (692)
7

>  <Num_RotatableBonds> (692)
5

>  <Name> (692)
Benserazide hydrochloride.cdx

$$$$
Bupivacaine hydrochloride.cdx
csChFnd80/10191617512D

 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
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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (693)
694

>  <Formula> (693)
C18H29ClN2O

>  <MolWeight> (693)
324.88866

>  <Item Name> (693)
Bupivacaine hydrochloride (Marcain)

>  <Catalog Number> (693)
S2454

>  <Synonyms> (693)
Marcain, Marcaine, Sensorcaine, Vivacaine

>  <Target> (693)
Others

>  <Form> (693)
Hydrochloride

>  <URL> (693)
selleckchem.com/products/Bupivacaine-hydrochloride(Marcain).html

>  <CAS Number> (693)
18010-40-7

>  <ALogP> (693)
4.692

>  <HBA_Count> (693)
1

>  <HBD_Count> (693)
1

>  <Num_RotatableBonds> (693)
5

>  <Name> (693)
Bupivacaine hydrochloride.cdx

$$$$
Astragaloside A.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (694)
695

>  <Formula> (694)
C41H68O14

>  <MolWeight> (694)
784.97022

>  <Item Name> (694)
Astragaloside A

>  <Catalog Number> (694)
S2415

>  <Synonyms> (694)
Cyclosiversioside F

>  <Form> (694)
Free Base

>  <URL> (694)
http://www.selleckchem.com/products/astragaloside-a.html

>  <CAS Number> (694)
83207-58-3

>  <ALogP> (694)
-0.348

>  <HBA_Count> (694)
5

>  <HBD_Count> (694)
8

>  <Num_RotatableBonds> (694)
7

>  <Name> (694)
Astragaloside A.cdx

$$$$
Carbamyl-beta-methylcholine chloride.cdx
csChFnd80/10191617512D

 12 10  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (695)
696

>  <Formula> (695)
C7H17ClN2O2

>  <MolWeight> (695)
196.67508

>  <Item Name> (695)
Bethanechol chloride

>  <Catalog Number> (695)
S2455

>  <Synonyms> (695)
N/A

>  <Target> (695)
AChR

>  <Form> (695)
Chloride

>  <URL> (695)
selleckchem.com/products/Carbamyl-beta-methylcholine-chloride(Bethanechol-chloride).html

>  <CAS Number> (695)
590-63-6

>  <ALogP> (695)
-3.702

>  <HBA_Count> (695)
2

>  <HBD_Count> (695)
1

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4

>  <Name> (695)
Carbamyl-beta-methylcholine chloride.cdx

$$$$
Chlorpromazine HCl.cdx
csChFnd80/10191617512D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (696)
697

>  <Formula> (696)
C17H20Cl2N2S

>  <MolWeight> (696)
355.3251

>  <Item Name> (696)
Chlorpromazine (Sonazine)

>  <Catalog Number> (696)
S2456

>  <Synonyms> (696)
Promacid

>  <Target> (696)
Dopamine Receptor, Potassium Channel

>  <Form> (696)
Hydrochloride

>  <URL> (696)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

>  <CAS Number> (696)
69-09-0

>  <ALogP> (696)
5.121

>  <HBA_Count> (696)
0

>  <HBD_Count> (696)
0

>  <Num_RotatableBonds> (696)
4

>  <Name> (696)
Chlorpromazine HCl.cdx

$$$$
Clindamycin HCl.cdx
csChFnd80/10191617512D

 28 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (697)
698

>  <Formula> (697)
C18H34Cl2N2O5S

>  <MolWeight> (697)
461.44396

>  <Item Name> (697)
Clindamycin hydrochloride (Dalacin)

>  <Catalog Number> (697)
S2457

>  <Synonyms> (697)
Dalacin, Duac, BenzaClin,Clindoxyl, Acanya

>  <Target> (697)
Others

>  <Form> (697)
Hydrochloride

>  <URL> (697)
http://www.selleckchem.com/products/Clindamycin-hydrochloride(Dalacin).html

>  <CAS Number> (697)
21462-39-5

>  <ALogP> (697)
1.659

>  <HBA_Count> (697)
2

>  <HBD_Count> (697)
4

>  <Num_RotatableBonds> (697)
7

>  <Name> (697)
Clindamycin HCl.cdx

$$$$
Clonidine HCl.cdx
csChFnd80/10191617512D

 15 15  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (698)
699

>  <Formula> (698)
C9H10Cl3N3

>  <MolWeight> (698)
266.5548

>  <Item Name> (698)
Clonidine hydrochloride (Catapres)

>  <Catalog Number> (698)
S2458

>  <Synonyms> (698)
Catapres

>  <Target> (698)
Adrenergic Receptor

>  <Form> (698)
Hydrochloride

>  <URL> (698)
http://www.selleckchem.com/products/Clonidine-hydrochloride(Catapres).html

>  <CAS Number> (698)
4205-91-8

>  <ALogP> (698)
2.736

>  <HBA_Count> (698)
1

>  <HBD_Count> (698)
2

>  <Num_RotatableBonds> (698)
2

>  <Name> (698)
Clonidine HCl.cdx

$$$$
Clozapine.cdx
csChFnd80/10191617512D

 23 26  0  0  0  0  0  0  0  0999 V2000
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    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> (699)
700

>  <Formula> (699)
C18H19ClN4

>  <MolWeight> (699)
326.82326

>  <Item Name> (699)
Clozapine (Clozaril)

>  <Catalog Number> (699)
S2459

>  <Synonyms> (699)
Leponex, Fazaclo

>  <Target> (699)
5-HT Receptor

>  <Form> (699)
Free Base

>  <URL> (699)
http://www.selleckchem.com/products/Clozapine(Clozaril).html

>  <CAS Number> (699)
5786-21-0

>  <ALogP> (699)
3.422

>  <HBA_Count> (699)
1

>  <HBD_Count> (699)
1

>  <Num_RotatableBonds> (699)
1

>  <Name> (699)
Clozapine.cdx

$$$$
Dehydroepiandrosterone.cdx
csChFnd80/10191617512D

 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
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    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.0580    3.5000    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
  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
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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  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
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 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> (700)
701

>  <Formula> (700)
C19H28O2

>  <MolWeight> (700)
288.42442

>  <Item Name> (700)
Dehydroepiandrosterone (DHEA)

>  <Catalog Number> (700)
S2604

>  <Synonyms> (700)
DHEA

>  <Target> (700)
Androgen Receptor

>  <Form> (700)
Free Base

>  <URL> (700)
http://www.selleckchem.com/products/Dehydroepiandrosterone(DHEA).html

>  <CAS Number> (700)
53-43-0

>  <ALogP> (700)
3.338

>  <HBA_Count> (700)
1

>  <HBD_Count> (700)
1

>  <Num_RotatableBonds> (700)
0

>  <Name> (700)
Dehydroepiandrosterone.cdx

$$$$
Domperidone.cdx
csChFnd80/10191617512D

 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
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    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
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   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  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
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 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
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 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> (701)
702

>  <Formula> (701)
C22H24ClN5O2

>  <MolWeight> (701)
425.91126

>  <Item Name> (701)
Domperidone (Motilium)

>  <Catalog Number> (701)
S2461

>  <Synonyms> (701)
Motilium, Motillium, Motinorm, Costi

>  <Target> (701)
Dopamine Receptor

>  <Form> (701)
Free Base

>  <URL> (701)
http://www.selleckchem.com/products/Domperidone(Motilium).html

>  <CAS Number> (701)
57808-66-9

>  <ALogP> (701)
2.453

>  <HBA_Count> (701)
2

>  <HBD_Count> (701)
2

>  <Num_RotatableBonds> (701)
5

>  <Name> (701)
Domperidone.cdx

$$$$
Estriol.cdx
csChFnd80/10191617512D

 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
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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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    6.0580    2.1000    0.0000 C   0  0  2  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
  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
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 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> (702)
703

>  <Formula> (702)
C18H24O3

>  <MolWeight> (702)
288.38136

>  <Item Name> (702)
Estriol

>  <Catalog Number> (702)
S2466

>  <Synonyms> (702)
Oestriol

>  <Target> (702)
Estrogen/progestogen Receptor

>  <Form> (702)
Free Base

>  <URL> (702)
http://www.selleckchem.com/products/Estriol(Oestriol).html

>  <CAS Number> (702)
50-27-1

>  <ALogP> (702)
2.871

>  <HBA_Count> (702)
0

>  <HBD_Count> (702)
3

>  <Num_RotatableBonds> (702)
0

>  <Name> (702)
Estriol.cdx

$$$$
Famciclovir.cdx
csChFnd80/10191617512D

 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
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    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  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> (703)
704

>  <Formula> (703)
C14H19N5O4

>  <MolWeight> (703)
321.33176

>  <Item Name> (703)
Famciclovir (Famvir)

>  <Catalog Number> (703)
S2467

>  <Synonyms> (703)
Famvir

>  <Target> (703)
Others

>  <Form> (703)
Free Base

>  <URL> (703)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

>  <CAS Number> (703)
104227-87-4

>  <ALogP> (703)
-0.294

>  <HBA_Count> (703)
7

>  <HBD_Count> (703)
1

>  <Num_RotatableBonds> (703)
9

>  <Name> (703)
Famciclovir.cdx

$$$$
Fenbendazole.cdx
csChFnd80/10191617512D

 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> (704)
705

>  <Formula> (704)
C15H13N3O2S

>  <MolWeight> (704)
299.34762

>  <Item Name> (704)
Fenbendazole (Panacur)

>  <Catalog Number> (704)
S2468

>  <Synonyms> (704)
Panacur, Safe-Guard

>  <Target> (704)
Others

>  <Form> (704)
Free Base

>  <URL> (704)
http://www.selleckchem.com/products/Fenbendazole(Panacur).html

>  <CAS Number> (704)
43210-67-9

>  <ALogP> (704)
3.769

>  <HBA_Count> (704)
3

>  <HBD_Count> (704)
2

>  <Num_RotatableBonds> (704)
4

>  <Name> (704)
Fenbendazole.cdx

$$$$
Gallamine triethiodide.cdx
csChFnd80/10191617512D

 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> (705)
706

>  <Formula> (705)
C30H60I3N3O3

>  <MolWeight> (705)
891.52911

>  <Item Name> (705)
Gallamine triethiodide (Flaxedil)

>  <Catalog Number> (705)
S2471

>  <Synonyms> (705)
Flaxedil

>  <Target> (705)
AChR

>  <Form> (705)
Lodine salt

>  <URL> (705)
http://www.selleckchem.com/products/Gallamine-triethiodide(Flaxedil).html

>  <CAS Number> (705)
65-29-2

>  <ALogP> (705)
-8.065

>  <HBA_Count> (705)
3

>  <HBD_Count> (705)
0

>  <Num_RotatableBonds> (705)
21

>  <Name> (705)
Gallamine triethiodide.cdx

$$$$
Hexestrol.cdx
csChFnd80/10191617512D

 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> (706)
707

>  <Formula> (706)
C18H22O2

>  <MolWeight> (706)
270.36608

>  <Item Name> (706)
Hexestrol (Bibenzyl)

>  <Catalog Number> (706)
S2473

>  <Synonyms> (706)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex

>  <Target> (706)
Estrogen/progestogen Receptor

>  <Form> (706)
Free Base

>  <URL> (706)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

>  <CAS Number> (706)
84-16-2

>  <ALogP> (706)
5.192

>  <HBA_Count> (706)
0

>  <HBD_Count> (706)
2

>  <Num_RotatableBonds> (706)
5

>  <Name> (706)
Hexestrol.cdx

$$$$
Imatinib.cdx
csChFnd80/10191617512D

 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> (707)
708

>  <Formula> (707)
C29H31N7O

>  <MolWeight> (707)
493.60274

>  <Item Name> (707)
Imatinib (STI571)

>  <Catalog Number> (707)
S2475

>  <Synonyms> (707)
STI571, Glivec

>  <Form> (707)
Free Base

>  <URL> (707)
http://www.selleckchem.com/products/Imatinib(STI571).html

>  <CAS Number> (707)
152459-95-5

>  <ALogP> (707)
4.22

>  <HBA_Count> (707)
4

>  <HBD_Count> (707)
2

>  <Num_RotatableBonds> (707)
7

>  <Name> (707)
Imatinib.cdx

$$$$
Lincomycin  HCl.cdx
csChFnd80/10191617512D

 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
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   10.6521   11.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
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 18 19  1  0  0  0  0
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 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> (708)
709

>  <Formula> (708)
C18H35ClN2O6S

>  <MolWeight> (708)
442.9983

>  <Item Name> (708)
Lincomycin hydrochloride (Lincocin)

>  <Catalog Number> (708)
S2479

>  <Synonyms> (708)
Lincocin

>  <Target> (708)
Others

>  <Form> (708)
Hydrochloride

>  <URL> (708)
http://www.selleckchem.com/products/Lincomycin-hydrochloride(Lincocin).html

>  <CAS Number> (708)
859-18-7

>  <ALogP> (708)
0.454

>  <HBA_Count> (708)
2

>  <HBD_Count> (708)
5

>  <Num_RotatableBonds> (708)
7

>  <Name> (708)
Lincomycin  HCl.cdx

$$$$
Loperamide HCl.cdx
csChFnd80/10191617512D

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   11.1555    0.6854    0.0000 Cl  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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 17 23  1  0  0  0  0
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M  END
>  <Mol_ID> (709)
710

>  <Formula> (709)
C29H34Cl2N2O2

>  <MolWeight> (709)
513.49846

>  <Item Name> (709)
Loperamide hydrochloride

>  <Catalog Number> (709)
S2480

>  <Synonyms> (709)
N/A

>  <Target> (709)
Opioid Receptor

>  <Form> (709)
Hydrochloride

>  <URL> (709)
http://www.selleckchem.com/products/Loperamide-hydrochloride.html

>  <CAS Number> (709)
34552-83-5

>  <ALogP> (709)
5.017

>  <HBA_Count> (709)
1

>  <HBD_Count> (709)
0

>  <Num_RotatableBonds> (709)
7

>  <Name> (709)
Loperamide HCl.cdx

$$$$
Manidipine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (710)
711

>  <Formula> (710)
C35H38N4O6

>  <MolWeight> (710)
610.69942

>  <Item Name> (710)
Manidipine (Manyper)

>  <Catalog Number> (710)
S2481

>  <Synonyms> (710)
Artedil, Iperten

>  <Target> (710)
Calcium Channel

>  <Form> (710)
Free Base

>  <URL> (710)
http://www.selleckchem.com/products/Manidipine(Manyper).html

>  <CAS Number> (710)
89226-50-6

>  <ALogP> (710)
5.058

>  <HBA_Count> (710)
4

>  <HBD_Count> (710)
1

>  <Num_RotatableBonds> (710)
12

>  <Name> (710)
Manidipine.cdx

$$$$
LY 411575.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (715)
716

>  <Formula> (715)
C25H24F2N2O3

>  <MolWeight> (715)
438.4664664

>  <Item Name> (715)
Turofexorate Isopropyl (XL335)

>  <Catalog Number> (715)
S2694

>  <Synonyms> (715)
N/A

>  <Target> (715)
FXR

>  <Form> (715)
Free Base

>  <URL> (715)
http://www.selleckchem.com/products/way-362450.html

>  <CAS Number> (715)
629664-81-9

>  <ALogP> (715)
4.968

>  <HBA_Count> (715)
3

>  <HBD_Count> (715)
1

>  <Num_RotatableBonds> (715)
4

>  <Name> (715)
WAY362450.cdx

$$$$
AMG900.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (716)
717

>  <Formula> (716)
C28H21N7OS

>  <MolWeight> (716)
503.57764

>  <Item Name> (716)
AMG 900

>  <Catalog Number> (716)
S2719

>  <Synonyms> (716)
N/A

>  <Target> (716)
Aurora Kinase

>  <Form> (716)
Free Base

>  <URL> (716)
http://www.selleckchem.com/products/amg-900.html

>  <CAS Number> (716)
945595-80-2

>  <ALogP> (716)
6.487

>  <HBA_Count> (716)
6

>  <HBD_Count> (716)
2

>  <Num_RotatableBonds> (716)
6

>  <Name> (716)
AMG900.cdx

$$$$
Manidipine HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (717)
718

>  <Formula> (717)
C35H40Cl2N4O6

>  <MolWeight> (717)
683.6213

>  <Item Name> (717)
Manidipine dihydrochloride (CV-4093)

>  <Catalog Number> (717)
S2482

>  <Synonyms> (717)
N/A

>  <Target> (717)
Calcium Channel

>  <Form> (717)
Dihydrochloride

>  <URL> (717)
http://www.selleckchem.com/products/Manidipine-dihydrochloride(CV-4093).html

>  <CAS Number> (717)
89226-75-5

>  <ALogP> (717)
5.822

>  <HBA_Count> (717)
4

>  <HBD_Count> (717)
1

>  <Num_RotatableBonds> (717)
12

>  <Name> (717)
Manidipine HCl.cdx

$$$$
Milrinone.cdx
csChFnd80/10191617512D

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    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  3  0  0  0  0
M  END
>  <Mol_ID> (718)
719

>  <Formula> (718)
C12H9N3O

>  <MolWeight> (718)
211.21936

>  <Item Name> (718)
Milrinone (Primacor)

>  <Catalog Number> (718)
S2484

>  <Synonyms> (718)
Primacor

>  <Target> (718)
ATPase

>  <Form> (718)
Free Base

>  <URL> (718)
http://www.selleckchem.com/products/Milrinone(Primacor).html

>  <CAS Number> (718)
78415-72-2

>  <ALogP> (718)
0.356

>  <HBA_Count> (718)
2

>  <HBD_Count> (718)
1

>  <Num_RotatableBonds> (718)
1

>  <Name> (718)
Milrinone.cdx

$$$$

csChFnd80/10191617512D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (719)
720

>  <Formula> (719)
C22H30Cl2N4O6

>  <MolWeight> (719)
517.4028

>  <Item Name> (719)
Mitoxantrone Hydrochloride

>  <Catalog Number> (719)
S2485

>  <Synonyms> (719)
Novantrone

>  <Target> (719)
Others

>  <Form> (719)
Hydrochloride

>  <URL> (719)
http://www.selleckchem.com/products/Mitoxantrone.html

>  <CAS Number> (719)
70476-82-3

>  <ALogP> (719)
0.832

>  <HBA_Count> (719)
2

>  <HBD_Count> (719)
8

>  <Num_RotatableBonds> (719)
12

$$$$
Moroxydine HCl.cdx
csChFnd80/10191617512D

 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> (720)
721

>  <Formula> (720)
C6H14ClN5O

>  <MolWeight> (720)
207.66126

>  <Item Name> (720)
Moroxydine

>  <Catalog Number> (720)
S2486

>  <Synonyms> (720)
N/A

>  <Target> (720)
Others

>  <Form> (720)
Hydrochloride

>  <URL> (720)
http://www.selleckchem.com/products/Moroxydine-hydrochloride.html

>  <CAS Number> (720)
3160-91-6

>  <ALogP> (720)
-0.672

>  <HBA_Count> (720)
1

>  <HBD_Count> (720)
2

>  <Num_RotatableBonds> (720)
3

>  <Name> (720)
Moroxydine HCl.cdx

$$$$
Mycophenolic acid.cdx
csChFnd80/10191617512D

 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> (721)
722

>  <Formula> (721)
C17H20O6

>  <MolWeight> (721)
320.3371

>  <Item Name> (721)
Mycophenolic (Mycophenolate)

>  <Catalog Number> (721)
S2487

>  <Synonyms> (721)
Mycophenolate

>  <Target> (721)
Others

>  <Form> (721)
Free Base

>  <URL> (721)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

>  <CAS Number> (721)
24280-93-1

>  <ALogP> (721)
3.157

>  <HBA_Count> (721)
4

>  <HBD_Count> (721)
1

>  <Num_RotatableBonds> (721)
6

>  <Name> (721)
Mycophenolic acid.cdx

$$$$
nateglinide.cdx
csChFnd80/10191617512D

 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> (722)
723

>  <Formula> (722)
C19H27NO3

>  <MolWeight> (722)
317.42258

>  <Item Name> (722)
Nateglinide (Starlix)

>  <Catalog Number> (722)
S2489

>  <Synonyms> (722)
Starlix

>  <Target> (722)
Potassium Channel

>  <Form> (722)
Free Base

>  <URL> (722)
http://www.selleckchem.com/products/Nateglinide(Starlix).html

>  <CAS Number> (722)
105816-04-4

>  <ALogP> (722)
3.981

>  <HBA_Count> (722)
2

>  <HBD_Count> (722)
1

>  <Num_RotatableBonds> (722)
6

>  <Name> (722)
nateglinide.cdx

$$$$
Itraconazole.cdx
csChFnd80/10191617512D

 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
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    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6898    3.1011    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
  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
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 13  7  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
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 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
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 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (723)
724

>  <Formula> (723)
C35H38Cl2N8O4

>  <MolWeight> (723)
705.63342

>  <Item Name> (723)
Itraconazole (Sporanox)

>  <Catalog Number> (723)
S2476

>  <Synonyms> (723)
Sporanox

>  <Target> (723)
Others

>  <Form> (723)
Free Base

>  <URL> (723)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

>  <CAS Number> (723)
84625-61-6

>  <ALogP> (723)
6.434

>  <HBA_Count> (723)
7

>  <HBD_Count> (723)
0

>  <Num_RotatableBonds> (723)
11

>  <Name> (723)
Itraconazole.cdx

$$$$
Nitrendipine.cdx
csChFnd80/10191617512D

 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
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    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
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    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 13 14  1  0  0  0  0
 14 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
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 24 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (724)
725

>  <Formula> (724)
C18H20N2O6

>  <MolWeight> (724)
360.3612

>  <Item Name> (724)
Nitrendipine

>  <Catalog Number> (724)
S2491

>  <Synonyms> (724)
N/A

>  <Target> (724)
Calcium Channel

>  <Form> (724)
Free Base

>  <URL> (724)
http://www.selleckchem.com/products/Nitrendipine.html

>  <CAS Number> (724)
39562-70-4

>  <ALogP> (724)
2.115

>  <HBA_Count> (724)
4

>  <HBD_Count> (724)
1

>  <Num_RotatableBonds> (724)
7

>  <Name> (724)
Nitrendipine.cdx

$$$$
Novobiocin sodium.cdx
csChFnd80/10191617512D

 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
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 11 12  1  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
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  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
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 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
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 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (725)
726

>  <Formula> (725)
C31H35N2NaO11

>  <MolWeight> (725)
634.60617

>  <Item Name> (725)
Novobiocin sodium (Albamycin)

>  <Catalog Number> (725)
S2492

>  <Synonyms> (725)
Albamycin, Cathomycin

>  <Target> (725)
Others

>  <Form> (725)
Sodium Salt

>  <URL> (725)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

>  <CAS Number> (725)
1476-53-5

>  <ALogP> (725)
2.747

>  <HBA_Count> (725)
8

>  <HBD_Count> (725)
4

>  <Num_RotatableBonds> (725)
9

>  <Name> (725)
Novobiocin sodium.cdx

$$$$
Olanzapine.cdx
csChFnd80/10191617512D

 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
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    5.2423    4.6687    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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  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
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 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> (726)
727

>  <Formula> (726)
C17H20N4S

>  <MolWeight> (726)
312.4325

>  <Item Name> (726)
Olanzapine (Zyprexa)

>  <Catalog Number> (726)
S2493

>  <Synonyms> (726)
Zyprexa, Zalasta, Zolafren, Olzapin, Oferta, Zypadhera

>  <Target> (726)
5-HT Receptor, Dopamine Receptor

>  <Form> (726)
Free Base

>  <URL> (726)
http://www.selleckchem.com/products/Olanzapine(Zyprexa).html

>  <CAS Number> (726)
132539-06-1

>  <ALogP> (726)
2.69

>  <HBA_Count> (726)
1

>  <HBD_Count> (726)
1

>  <Num_RotatableBonds> (726)
1

>  <Name> (726)
Olanzapine.cdx

$$$$
Olopatadine HCl.cdx
csChFnd80/10191617512D

 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> (727)
728

>  <Formula> (727)
C21H24ClNO3

>  <MolWeight> (727)
373.87316

>  <Item Name> (727)
Olopatadine hydrochloride (Opatanol)

>  <Catalog Number> (727)
S2494

>  <Synonyms> (727)
Opatanol, Pataday, Patanase, Allelock

>  <Target> (727)
Histamine Receptor

>  <Form> (727)
Hydrochloride

>  <URL> (727)
http://www.selleckchem.com/products/Olopatadine-hydrochloride(Opatanol).html

>  <CAS Number> (727)
140462-76-6

>  <ALogP> (727)
0.92

>  <HBA_Count> (727)
2

>  <HBD_Count> (727)
0

>  <Num_RotatableBonds> (727)
5

>  <Name> (727)
Olopatadine HCl.cdx

$$$$
Oxymetazoline HCl.cdx
csChFnd80/10191617512D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    3.0181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    4.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    5.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4083    4.9798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  5 13  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 19  1  0  0  0  0
 19 15  2  0  0  0  0
M  END
>  <Mol_ID> (728)
729

>  <Formula> (728)
C16H25ClN2O

>  <MolWeight> (728)
296.8355

>  <Item Name> (728)
Oxymetazoline hydrochloride

>  <Catalog Number> (728)
S2495

>  <Synonyms> (728)
N/A

>  <Target> (728)
Adrenergic Receptor

>  <Form> (728)
Hydrochloride

>  <URL> (728)
http://www.selleckchem.com/products/Oxymetazoline-hydrochloride.html

>  <CAS Number> (728)
2315-02-8

>  <ALogP> (728)
3.664

>  <HBA_Count> (728)
1

>  <HBD_Count> (728)
2

>  <Num_RotatableBonds> (728)
3

>  <Name> (728)
Oxymetazoline HCl.cdx

$$$$
Ozagrel.cdx
csChFnd80/10191617512D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6322    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  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
M  END
>  <Mol_ID> (729)
730

>  <Formula> (729)
C13H12N2O2

>  <MolWeight> (729)
228.24658

>  <Item Name> (729)
Ozagrel

>  <Catalog Number> (729)
S2496

>  <Synonyms> (729)
OKY 046

>  <Target> (729)
Factor Xa

>  <Form> (729)
Free Base

>  <URL> (729)
http://www.selleckchem.com/products/Ozagrel.html

>  <CAS Number> (729)
82571-53-7

>  <ALogP> (729)
1.604

>  <HBA_Count> (729)
2

>  <HBD_Count> (729)
0

>  <Num_RotatableBonds> (729)
4

>  <Name> (729)
Ozagrel.cdx

$$$$
Pancuronium bromide.cdx
csChFnd80/10191617512D

 47 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0268    4.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8497    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.0000    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
   10.5243    9.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9555   10.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1597    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0448    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9448    6.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5448    4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    7.3224    5.2092    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  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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  6  1  1  0  0  0  0
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  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
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 17 12  1  0  0  0  0
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  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
 16 23  1  1  0  0  0
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 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 18 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 18  1  0  0  0  0
 18 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 23 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 23  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
>  <Mol_ID> (730)
731

>  <Formula> (730)
C35H60Br2N2O4

>  <MolWeight> (730)
732.6699

>  <Item Name> (730)
Pancuronium (Pavulon)

>  <Catalog Number> (730)
S2497

>  <Synonyms> (730)
N/A

>  <Target> (730)
AChR

>  <Form> (730)
Bromide

>  <URL> (730)
http://www.selleckchem.com/products/Pancuronium-bromide(Pavulon).html

>  <CAS Number> (730)
15500-66-0

>  <ALogP> (730)
-2.043

>  <HBA_Count> (730)
4

>  <HBD_Count> (730)
0

>  <Num_RotatableBonds> (730)
6

>  <Name> (730)
Pancuronium bromide.cdx

$$$$
GSK2126458.cdx
csChFnd80/10191617512D

 36 40  0  0  0  0  0  0  0  0999 V2000
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732

>  <Formula> (731)
C25H17F2N5O3S

>  <MolWeight> (731)
505.4959864

>  <Item Name> (731)
Omipalisib (GSK2126458, GSK458)

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S2658

>  <Synonyms> (731)
N/A

>  <Target> (731)
PI3K, mTOR

>  <Form> (731)
Free Base

>  <URL> (731)
http://www.selleckchem.com/products/gsk2126458.html

>  <CAS Number> (731)
1086062-66-9

>  <ALogP> (731)
3.705

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7

>  <HBD_Count> (731)
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>  <Name> (731)
GSK2126458.cdx

$$$$
Quinine hydrochloride dihydrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (732)
733

>  <Formula> (732)
C20H29ClN2O4

>  <MolWeight> (732)
396.90826

>  <Item Name> (732)
Quinine hydrochloride dihydrate

>  <Catalog Number> (732)
S2502

>  <Synonyms> (732)
N/A

>  <Target> (732)
Others

>  <Form> (732)
Dydrate

>  <URL> (732)
http://www.selleckchem.com/products/Quinine-hydrochloride-dihydrate.html

>  <CAS Number> (732)
6119-47-7

>  <ALogP> (732)
2.701

>  <HBA_Count> (732)
2

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1

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4

>  <Name> (732)
Quinine hydrochloride dihydrate.cdx

$$$$
Racecadotril.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (733)
734

>  <Formula> (733)
C21H23NO4S

>  <MolWeight> (733)
385.47662

>  <Item Name> (733)
Racecadotril (Acetorphan)

>  <Catalog Number> (733)
S2503

>  <Synonyms> (733)
Acetorphan

>  <Target> (733)
Opioid Receptor

>  <Form> (733)
Free Base

>  <URL> (733)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

>  <CAS Number> (733)
81110-73-8

>  <ALogP> (733)
3.128

>  <HBA_Count> (733)
4

>  <HBD_Count> (733)
1

>  <Num_RotatableBonds> (733)
11

>  <Name> (733)
Racecadotril.cdx

$$$$
Ribavirin.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (734)
735

>  <Formula> (734)
C8H12N4O5

>  <MolWeight> (734)
244.20468

>  <Item Name> (734)
Ribavirin (Copegus)

>  <Catalog Number> (734)
S2504

>  <Synonyms> (734)
Rebetol, Ribasphere, Vilona, Virazole

>  <Target> (734)
Others

>  <Form> (734)
Free Base

>  <URL> (734)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

>  <CAS Number> (734)
36791-04-5

>  <ALogP> (734)
-2.745

>  <HBA_Count> (734)
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>  <HBD_Count> (734)
4

>  <Num_RotatableBonds> (734)
3

>  <Name> (734)
Ribavirin.cdx

$$$$
Rosiglitazone maleate.cdx
csChFnd80/10191617512D

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    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 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> (735)
736

>  <Formula> (735)
C22H23N3O7S

>  <MolWeight> (735)
473.49892

>  <Item Name> (735)
Rosiglitazone maleate

>  <Catalog Number> (735)
S2505

>  <Synonyms> (735)
N/A

>  <Target> (735)
PPAR

>  <Form> (735)
Maleate

>  <URL> (735)
http://www.selleckchem.com/products/Rosiglitazone-maleate.html

>  <CAS Number> (735)
155141-29-0

>  <ALogP> (735)
3.307

>  <HBA_Count> (735)
6

>  <HBD_Count> (735)
1

>  <Num_RotatableBonds> (735)
9

>  <Name> (735)
Rosiglitazone maleate.cdx

$$$$
Scopolamine hydrobromide.cdx
csChFnd80/10191617512D

 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> (736)
737

>  <Formula> (736)
C17H22BrNO4

>  <MolWeight> (736)
384.26488

>  <Item Name> (736)
Scopolamine hydrobromide

>  <Catalog Number> (736)
S2508

>  <Synonyms> (736)
N/A

>  <Target> (736)
Others

>  <Form> (736)
Hydrobromide

>  <URL> (736)
http://www.selleckchem.com/products/Scopolamine-hydrobromide.html

>  <CAS Number> (736)
114-49-8

>  <ALogP> (736)
1.314

>  <HBA_Count> (736)
3

>  <HBD_Count> (736)
1

>  <Num_RotatableBonds> (736)
5

>  <Name> (736)
Scopolamine hydrobromide.cdx

$$$$
Sotalol HCl.cdx
csChFnd80/10191617512D

 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> (737)
738

>  <Formula> (737)
C12H21ClN2O3S

>  <MolWeight> (737)
308.82474

>  <Item Name> (737)
Sotalol (Betapace)

>  <Catalog Number> (737)
S2509

>  <Synonyms> (737)
Sotalex

>  <Target> (737)
Adrenergic Receptor

>  <Form> (737)
Hydrochloride

>  <URL> (737)
http://www.selleckchem.com/products/Sotalol-hydrochloride(Betapace).html

>  <CAS Number> (737)
959-24-0

>  <ALogP> (737)
0.876

>  <HBA_Count> (737)
2

>  <HBD_Count> (737)
3

>  <Num_RotatableBonds> (737)
6

>  <Name> (737)
Sotalol HCl.cdx

$$$$
Spectinomycin  HCl.cdx
csChFnd80/10191617512D

 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
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    7.2662    3.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8413    7.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
  3 18  1  1  0  0  0
  2 19  1  1  0  0  0
  1 20  1  1  0  0  0
  6 21  1  6  0  0  0
  5 22  1  6  0  0  0
 13 23  1  6  0  0  0
  4 24  1  1  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
>  <Mol_ID> (738)
739

>  <Formula> (738)
C14H26Cl2N2O7

>  <MolWeight> (738)
405.27144

>  <Item Name> (738)
Spectinomycin  hydrochloride

>  <Catalog Number> (738)
S2510

>  <Synonyms> (738)
N/A

>  <Target> (738)
Others

>  <Form> (738)
Hydrochloride

>  <URL> (738)
www.selleckchem.com/products/Spectinomycin--hydrochloride.html

>  <CAS Number> (738)
21736-83-4

>  <ALogP> (738)
-1.566

>  <HBA_Count> (738)
4

>  <HBD_Count> (738)
4

>  <Num_RotatableBonds> (738)
2

>  <Name> (738)
Spectinomycin  HCl.cdx

$$$$
Terbinafine hydrochloride.cdx
csChFnd80/10191617512D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    3.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7389    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 16 17  3  0  0  0  0
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 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> (739)
740

>  <Formula> (739)
C21H26ClN

>  <MolWeight> (739)
327.89084

>  <Item Name> (739)
Terbinafine hydrochloride (Lamisil)

>  <Catalog Number> (739)
S2557

>  <Synonyms> (739)
Zabel

>  <Target> (739)
Others

>  <Form> (739)
Hydrochloride

>  <URL> (739)
www.selleckchem.com/products/Terbinafine-hydrochloride(Zabel).html

>  <CAS Number> (739)
78628-80-5

>  <ALogP> (739)
5.717

>  <HBA_Count> (739)
0

>  <HBD_Count> (739)
0

>  <Num_RotatableBonds> (739)
6

>  <Name> (739)
Terbinafine hydrochloride.cdx

$$$$
Vardenafil hydrochloride trihydrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (740)
741

>  <Formula> (740)
C23H39ClN6O7S

>  <MolWeight> (740)
579.10976

>  <Item Name> (740)
Vardenafil Hydrochloride Trihydrate (Vivanza

>  <Catalog Number> (740)
S2515

>  <Synonyms> (740)
Levitra

>  <Target> (740)
PDE

>  <Form> (740)
Dydrate

>  <URL> (740)
http://www.selleckchem.com/products/Vardenafil(Vivanza).html

>  <CAS Number> (740)
224785-90-4

>  <ALogP> (740)
2.109

>  <HBA_Count> (740)
6

>  <HBD_Count> (740)
1

>  <Num_RotatableBonds> (740)
8

>  <Name> (740)
Vardenafil hydrochloride trihydrate.cdx

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (741)
742

>  <Formula> (741)
C20H24ClN

>  <MolWeight> (741)
313.86426

>  <Item Name> (741)
Maprotiline hydrochloride

>  <Catalog Number> (741)
S2517

>  <Synonyms> (741)
Deprilept, Ludiomil, Psymion

>  <Target> (741)
Reuptake inhibitor

>  <Form> (741)
Hydrochloride

>  <URL> (741)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

>  <CAS Number> (741)
10347-81-6

>  <ALogP> (741)
4.498

>  <HBA_Count> (741)
0

>  <HBD_Count> (741)
1

>  <Num_RotatableBonds> (741)
4

>  <Name> (741)
Maprotiline hydrochloride.cdx

$$$$
Naphazoline hydrochloride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (742)
743

>  <Formula> (742)
C14H15ClN2

>  <MolWeight> (742)
246.7353

>  <Item Name> (742)
Naphazoline hydrochloride (Naphcon)

>  <Catalog Number> (742)
S2519

>  <Synonyms> (742)
Naphcon, Albalon

>  <Target> (742)
Adrenergic Receptor

>  <Form> (742)
Hydrochloride

>  <URL> (742)
http://www.selleckchem.com/products/Naphazoline-hydrochloride-Naphcon.html

>  <CAS Number> (742)
550-99-2

>  <ALogP> (742)
2.442

>  <HBA_Count> (742)
1

>  <HBD_Count> (742)
1

>  <Num_RotatableBonds> (742)
2

>  <Name> (742)
Naphazoline hydrochloride.cdx

$$$$
Epinephrine bitartrate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (743)
744

>  <Formula> (743)
C13H19NO9

>  <MolWeight> (743)
333.29126

>  <Item Name> (743)
Epinephrine bitartrate (Adrenalinium)

>  <Catalog Number> (743)
S2521

>  <Synonyms> (743)
D02149, Adrenalinetartrate, Adrenaline tatrate, Epinephrine Acid Tartrate

>  <Target> (743)
Adrenergic Receptor

>  <Form> (743)
Bitartrate

>  <URL> (743)
http://www.selleckchem.com/products/Epinephrine-bitartrate-Adrenalinium.html

>  <CAS Number> (743)
51-42-3

>  <ALogP> (743)
-3.996

>  <HBA_Count> (743)
2

>  <HBD_Count> (743)
6

>  <Num_RotatableBonds> (743)
6

>  <Name> (743)
Epinephrine bitartrate.cdx

$$$$
L-Adrenaline.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (744)
745

>  <Formula> (744)
C9H13NO3

>  <MolWeight> (744)
183.20442

>  <Item Name> (744)
L-Adrenaline (Epinephrine)

>  <Catalog Number> (744)
S2522

>  <Synonyms> (744)
Adrenaline, d-Adrenaline, Adnephrine, Adrenalin, Chelafrin, Epinefrina, Epinephran, Epirenan, Exadri

>  <Target> (744)
Others

>  <Form> (744)
Free Base

>  <URL> (744)
http://www.selleckchem.com/products/L-Adrenaline-Epinephrine.html

>  <CAS Number> (744)
51-43-4

>  <ALogP> (744)
0.372

>  <HBA_Count> (744)
0

>  <HBD_Count> (744)
4

>  <Num_RotatableBonds> (744)
3

>  <Name> (744)
L-Adrenaline.cdx

$$$$
Phenytoin sodium.cdx
csChFnd80/10191617512D

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 20  9  1  0  0  0  0
M  END
>  <Mol_ID> (745)
746

>  <Formula> (745)
C15H11N2NaO2

>  <MolWeight> (745)
274.24981

>  <Item Name> (745)
Phenytoin sodium (Dilantin)

>  <Catalog Number> (745)
S2524

>  <Synonyms> (745)
Aleviatin, Diphenylhydantoin sodium, Eptoin, Phenytoin soluble, Prompt; Phenytek

>  <Target> (745)
Sodium Channel

>  <Form> (745)
Sodium Salt

>  <URL> (745)
http://www.selleckchem.com/products/Phenytoin-sodium-Dilantin.html

>  <CAS Number> (745)
630-93-3

>  <ALogP> (745)
2.084

>  <HBA_Count> (745)
2

>  <HBD_Count> (745)
1

>  <Num_RotatableBonds> (745)
2

>  <Name> (745)
Phenytoin sodium.cdx

$$$$
Phenytoin.cdx
csChFnd80/10191617512D

 19 21  0  0  0  0  0  0  0  0999 V2000
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 19  8  1  0  0  0  0
M  END
>  <Mol_ID> (746)
747

>  <Formula> (746)
C15H12N2O2

>  <MolWeight> (746)
252.26798

>  <Item Name> (746)
Phenytoin (Lepitoin)

>  <Catalog Number> (746)
S2525

>  <Synonyms> (746)
Di-Hydan, Dihycon, Dilabid, Diphedan, Diphenat, Diphenylan, Diphenylhydantoin, Hydantol, Lehydan, NS

>  <Target> (746)
Sodium Channel

>  <Form> (746)
Free Base

>  <URL> (746)
http://www.selleckchem.com/products/Phenytoin-Lepitoin.html

>  <CAS Number> (746)
57-41-0

>  <ALogP> (746)
2.105

>  <HBA_Count> (746)
2

>  <HBD_Count> (746)
2

>  <Num_RotatableBonds> (746)
2

>  <Name> (746)
Phenytoin.cdx

$$$$
Methacycline hydrochloride.cdx
csChFnd80/10191617512D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (747)
748

>  <Formula> (747)
C22H23ClN2O8

>  <MolWeight> (747)
478.87962

>  <Item Name> (747)
Methacycline hydrochloride (Physiomycine)

>  <Catalog Number> (747)
S2527

>  <Synonyms> (747)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline

>  <Target> (747)
Others

>  <Form> (747)
Hydrochloride

>  <URL> (747)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

>  <CAS Number> (747)
3963-95-9

>  <ALogP> (747)
-0.565

>  <HBA_Count> (747)
3

>  <HBD_Count> (747)
5

>  <Num_RotatableBonds> (747)
2

>  <Name> (747)
Methacycline hydrochloride.cdx

$$$$
Ciclopirox.cdx
csChFnd80/10191617512D

 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
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    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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>  <Mol_ID> (748)
749

>  <Formula> (748)
C12H17NO2

>  <MolWeight> (748)
207.26888

>  <Item Name> (748)
Ciclopirox (Penlac)

>  <Catalog Number> (748)
S2528

>  <Synonyms> (748)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b

>  <Target> (748)
Others

>  <Form> (748)
Free Base

>  <URL> (748)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

>  <CAS Number> (748)
29342-05-0

>  <ALogP> (748)
2.489

>  <HBA_Count> (748)
1

>  <HBD_Count> (748)
0

>  <Num_RotatableBonds> (748)
1

>  <Name> (748)
Ciclopirox.cdx

$$$$
Dopamine hydrochloride.cdx
csChFnd80/10191617512D

 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
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>  <Mol_ID> (749)
750

>  <Formula> (749)
C8H12ClNO2

>  <MolWeight> (749)
189.63938

>  <Item Name> (749)
Dopamine hydrochloride (Inotropin)

>  <Catalog Number> (749)
S2529

>  <Synonyms> (749)
ASL 279, Cardiosteril, Dopamine Fresenius, Dopastat, Intropin, Rascordin, Revivan, Tensamin

>  <Target> (749)
Dopamine Receptor

>  <Form> (749)
Hydrochloride

>  <URL> (749)
http://www.selleckchem.com/products/Dopamine-hydrochloride-Inotropin.html

>  <CAS Number> (749)
62-31-7

>  <ALogP> (749)
1.155

>  <HBA_Count> (749)
0

>  <HBD_Count> (749)
3

>  <Num_RotatableBonds> (749)
2

>  <Name> (749)
Dopamine hydrochloride.cdx

$$$$
Asaraldehyde.cdx
csChFnd80/10191617512D

 14 14  0  0  0  0  0  0  0  0999 V2000
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    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> (750)
751

>  <Formula> (750)
C10H12O4

>  <MolWeight> (750)
196.19988

>  <Item Name> (750)
Asaraldehyde (Asaronaldehyde)

>  <Catalog Number> (750)
S2531

>  <Synonyms> (750)
Asaronaldehyde, Asarylaldehyde, NSC 89299

>  <Target> (750)
COX

>  <Form> (750)
Free Base

>  <URL> (750)
http://www.selleckchem.com/products/Asaraldehyde-Asaronaldehyde.html

>  <CAS Number> (750)
4460-86-0

>  <ALogP> (750)
1.54

>  <HBA_Count> (750)
4

>  <HBD_Count> (750)
0

>  <Num_RotatableBonds> (750)
4

>  <Name> (750)
Asaraldehyde.cdx

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/10191617512D

 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
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   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   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> (751)
752

>  <Formula> (751)
C22H38O7

>  <MolWeight> (751)
414.53292

>  <Item Name> (751)
L-Ascorbyl 6-palmitate

>  <Catalog Number> (751)
S2532

>  <Synonyms> (751)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal

>  <Target> (751)
Others

>  <Form> (751)
Free Base

>  <URL> (751)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

>  <CAS Number> (751)
137-66-6

>  <ALogP> (751)
5.268

>  <HBA_Count> (751)
4

>  <HBD_Count> (751)
3

>  <Num_RotatableBonds> (751)
18

>  <Name> (751)
L-Ascorbyl 6-palmitate.cdx

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/10191617512D

 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
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   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
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  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> (752)
753

>  <Formula> (752)
C17H22ClNO3

>  <MolWeight> (752)
323.81448

>  <Item Name> (752)
Ritodrine hydrochloride (Yutopar)

>  <Catalog Number> (752)
S2533

>  <Synonyms> (752)
DU 21220; Miolene; NSC 291565

>  <Target> (752)
Adrenergic Receptor

>  <Form> (752)
Hydrochloride

>  <URL> (752)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

>  <CAS Number> (752)
23239-51-2

>  <ALogP> (752)
3.037

>  <HBA_Count> (752)
0

>  <HBD_Count> (752)
4

>  <Num_RotatableBonds> (752)
6

>  <Name> (752)
Ritodrine hydrochloride.cdx

$$$$
Isoconazole nitrate.cdx
csChFnd80/10191617512D

 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
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    7.2578    4.0398    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.2082    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8054    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8054    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
  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
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 21 22  1  0  0  0  0
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 23 11  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (753)
754

>  <Formula> (753)
C18H15Cl4N3O4

>  <MolWeight> (753)
479.1414

>  <Item Name> (753)
Isoconazole nitrate (Travogen)

>  <Catalog Number> (753)
S2534

>  <Synonyms> (753)
Adestan G 100, Fazol, Gyno-Travogen, R 15454, Travogyn

>  <Target> (753)
Others

>  <Form> (753)
Nitrate

>  <URL> (753)
http://www.selleckchem.com/products/Isoconazole-nitrate-Travogen.html

>  <CAS Number> (753)
24168-96-5

>  <ALogP> (753)
4.387

>  <HBA_Count> (753)
2

>  <HBD_Count> (753)
0

>  <Num_RotatableBonds> (753)
6

>  <Name> (753)
Isoconazole nitrate.cdx

$$$$
Econazole nitrate.cdx
csChFnd80/10191617512D

 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
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    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   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
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    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  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
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 18 13  1  0  0  0  0
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 10 20  1  0  0  0  0
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 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> (754)
755

>  <Formula> (754)
C18H16Cl3N3O4

>  <MolWeight> (754)
444.69634

>  <Item Name> (754)
Econazole nitrate (Spectazole)

>  <Catalog Number> (754)
S2535

>  <Synonyms> (754)
Ecostatin, Epi-Pevaryl, Gyno-Pevaryl, Gynoryl, Ifenec, Micogin, NSC 243115, Palavale, Pevaryl

>  <Target> (754)
Others

>  <Form> (754)
Nitrate

>  <URL> (754)
http://www.selleckchem.com/products/Econazole-nitrate-Spectazole.html

>  <CAS Number> (754)
24169-02-6

>  <ALogP> (754)
3.722

>  <HBA_Count> (754)
2

>  <HBD_Count> (754)
0

>  <Num_RotatableBonds> (754)
6

>  <Name> (754)
Econazole nitrate.cdx

$$$$
Miconazole.cdx
csChFnd80/10191617512D

 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> (755)
756

>  <Formula> (755)
C18H14Cl4N2O

>  <MolWeight> (755)
416.12856

>  <Item Name> (755)
Miconazole (Monistat)

>  <Catalog Number> (755)
S2536

>  <Synonyms> (755)
Daktarin IV, MJR 1762, Monistat IV, NSC 170986, R 18134, Zimybase

>  <Target> (755)
Others

>  <Form> (755)
Free Base

>  <URL> (755)
http://www.selleckchem.com/products/Miconazole-Monistat.html

>  <CAS Number> (755)
22916-47-8

>  <ALogP> (755)
5.645

>  <HBA_Count> (755)
2

>  <HBD_Count> (755)
0

>  <Num_RotatableBonds> (755)
6

>  <Name> (755)
Miconazole.cdx

$$$$
Secnidazole.cdx
csChFnd80/10191617512D

 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> (756)
757

>  <Formula> (756)
C7H11N3O3

>  <MolWeight> (756)
185.18054

>  <Item Name> (756)
Secnidazole (Flagentyl)

>  <Catalog Number> (756)
S2537

>  <Synonyms> (756)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (756)
Others

>  <Form> (756)
Free Base

>  <URL> (756)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

>  <CAS Number> (756)
3366-95-8

>  <ALogP> (756)
0.04

>  <HBA_Count> (756)
1

>  <HBD_Count> (756)
1

>  <Num_RotatableBonds> (756)
3

>  <Name> (756)
Secnidazole.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

 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> (757)
758

>  <Formula> (757)
C19H18ClN3O5S

>  <MolWeight> (757)
435.88132

>  <Item Name> (757)
Rivaroxaban (Xarelto)

>  <Catalog Number> (757)
S3002

>  <Synonyms> (757)
N/A

>  <Target> (757)
Factor Xa

>  <Form> (757)
Free Base

>  <URL> (757)
http://www.selleckchem.com/products/Rivaroxaban.html

>  <CAS Number> (757)
366789-02-8

>  <ALogP> (757)
1.797

>  <HBA_Count> (757)
5

>  <HBD_Count> (757)
1

>  <Num_RotatableBonds> (757)
5

>  <Name> (757)
untitled.cdx

$$$$
fty720.cdx
csChFnd80/10191617512D

 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> (758)
759

>  <Formula> (758)
C19H34ClNO2

>  <MolWeight> (758)
343.93176

>  <Item Name> (758)
Fingolimod (FTY720)

>  <Catalog Number> (758)
S5002

>  <Synonyms> (758)
Gilenia

>  <Target> (758)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (758)
Hydrochloride

>  <URL> (758)
http://www.selleckchem.com/products/FTY720.html

>  <ALogP> (758)
4.58

>  <HBA_Count> (758)
0

>  <HBD_Count> (758)
3

>  <Num_RotatableBonds> (758)
12

>  <Name> (758)
fty720.cdx

$$$$
P.cdx
csChFnd80/10191617512D

 57 60  0  0  0  0  0  0  0  0999 V2000
    3.6331   14.0073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   12.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664   12.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4206   14.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   14.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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M  END
>  <Mol_ID> (759)
760

>  <Formula> (759)
C43H68ClNO11

>  <MolWeight> (759)
810.45312

>  <Item Name> (759)
Pimecrolimus

>  <Catalog Number> (759)
S5004

>  <Synonyms> (759)
Elidel, SDZ-ASM-981

>  <Target> (759)
Others

>  <Form> (759)
Free Base

>  <URL> (759)
http://www.selleckchem.com/products/Pimecrolimus.html

>  <CAS Number> (759)
137071-32-0

>  <ALogP> (759)
5.971

>  <HBA_Count> (759)
9

>  <HBD_Count> (759)
1

>  <Num_RotatableBonds> (759)
6

>  <Name> (759)
P.cdx

$$$$
Nxy-059.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (760)
761

>  <Formula> (760)
C11H13NNa2O7S2

>  <MolWeight> (760)
381.33296

>  <Item Name> (760)
NXY-059 (Cerovive)

>  <Catalog Number> (760)
S6002

>  <Synonyms> (760)
Disufenton sodium

>  <Target> (760)
Others

>  <Form> (760)
Free Base

>  <URL> (760)
http://www.selleckchem.com/products/NXY-059.html

>  <CAS Number> (760)
168021-79-2

>  <ALogP> (760)
-3.972

>  <HBA_Count> (760)
0

>  <HBD_Count> (760)
0

>  <Num_RotatableBonds> (760)
4

>  <Name> (760)
Nxy-059.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (761)
762

>  <Formula> (761)
C15H9FN2O3

>  <MolWeight> (761)
284.2419632

>  <Item Name> (761)
PTC124 (Ataluren)

>  <Catalog Number> (761)
S6003

>  <Synonyms> (761)
N/A

>  <Target> (761)
Others

>  <Form> (761)
Free Base

>  <URL> (761)
http://www.selleckchem.com/products/PTC124.html

>  <CAS Number> (761)
775304-57-9

>  <ALogP> (761)
2.98

>  <HBA_Count> (761)
4

>  <HBD_Count> (761)
0

>  <Num_RotatableBonds> (761)
3

>  <Name> (761)
untitled.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (762)
763

>  <Formula> (762)
C19H12F4N4O2

>  <MolWeight> (762)
404.3177928

>  <Item Name> (762)
VX-702

>  <Catalog Number> (762)
S6005

>  <Synonyms> (762)
N/A

>  <Target> (762)
p38 MAPK

>  <Form> (762)
Free Base

>  <URL> (762)
http://www.selleckchem.com/products/VX-702.html

>  <CAS Number> (762)
745833-23-2

>  <ALogP> (762)
3.682

>  <HBA_Count> (762)
3

>  <HBD_Count> (762)
2

>  <Num_RotatableBonds> (762)
4

>  <Name> (762)
untitled.cdx

$$$$
CP-690550 citrate.cdx
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M  END
>  <Mol_ID> (763)
764

>  <Formula> (763)
C22H28N6O8

>  <MolWeight> (763)
504.49312

>  <Item Name> (763)
Tofacitinib citrate (CP-690550 citrate)

>  <Catalog Number> (763)
S5001

>  <Synonyms> (763)
N/A

>  <Target> (763)
JAK

>  <Form> (763)
Citrate

>  <URL> (763)
http://www.selleckchem.com/products/CP-690550.html

>  <CAS Number> (763)
540737-29-9

>  <ALogP> (763)
0.193

>  <HBA_Count> (763)
6

>  <HBD_Count> (763)
1

>  <Num_RotatableBonds> (763)
8

>  <Name> (763)
CP-690550 citrate.cdx

$$$$
Toremifene Citrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (764)
765

>  <Formula> (764)
C32H36ClNO8

>  <MolWeight> (764)
598.08314

>  <Item Name> (764)
Toremifene Citrate (Fareston, Acapodene)

>  <Catalog Number> (764)
S1776

>  <Synonyms> (764)
Fareston, Acapodene

>  <Target> (764)
Others

>  <Form> (764)
Citrate

>  <URL> (764)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

>  <CAS Number> (764)
89778-27-8

>  <ALogP> (764)
1.945

>  <HBA_Count> (764)
4

>  <HBD_Count> (764)
0

>  <Num_RotatableBonds> (764)
14

>  <Name> (764)
Toremifene Citrate.cdx

$$$$
CAL-1011.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (765)
766

>  <Formula> (765)
C22H18FN7O

>  <MolWeight> (765)
415.4230232

>  <Item Name> (765)
CAL-101 (GS-1101)

>  <Catalog Number> (765)
S2226

>  <Synonyms> (765)
CAL101

>  <Target> (765)
PI3K

>  <Form> (765)
Free Base

>  <URL> (765)
http://www.selleckchem.com/products/CAL-101.html

>  <CAS Number> (765)
870281-82-6

>  <ALogP> (765)
3.624

>  <HBA_Count> (765)
5

>  <HBD_Count> (765)
2

>  <Num_RotatableBonds> (765)
5

>  <Name> (765)
CAL-1011.cdx

$$$$
BI 6727.cdx
csChFnd80/10191617512D

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767

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C34H50N8O3

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BI6727 (Volasertib)

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S2235

>  <Synonyms> (766)
N/A

>  <Target> (766)
PLK

>  <Form> (766)
Free Base

>  <URL> (766)
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>  <CAS Number> (766)
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BI 6727.cdx

$$$$
Esomeprazole sodium.cdx
csChFnd80/10191617512D

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M  END
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768

>  <Formula> (767)
C17H18N3NaO3S

>  <MolWeight> (767)
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>  <Item Name> (767)
Esomeprazole sodium (Nexium)

>  <Catalog Number> (767)
S2233

>  <Synonyms> (767)
N/A

>  <Target> (767)
ATPase

>  <Form> (767)
Free Base

>  <URL> (767)
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>  <CAS Number> (767)
161796-78-7

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0

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5

>  <Name> (767)
Esomeprazole sodium.cdx

$$$$
PIK-294.cdx
csChFnd80/10191617512D

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769

>  <Formula> (768)
C28H23N7O2

>  <MolWeight> (768)
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>  <Item Name> (768)
PIK-294

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>  <Synonyms> (768)
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>  <Target> (768)
PI3K

>  <Form> (768)
Free Base

>  <URL> (768)
http://www.selleckchem.com/products/PIK-294.html

>  <CAS Number> (768)
900185-02-6

>  <ALogP> (768)
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>  <HBA_Count> (768)
5

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>  <Name> (768)
PIK-294.cdx

$$$$
TAME.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (769)
770

>  <Formula> (769)
C14H22N4O4S

>  <MolWeight> (769)
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>  <Item Name> (769)
TAME

>  <Catalog Number> (769)
S2225

>  <Synonyms> (769)
N/A

>  <Target> (769)
APC

>  <Form> (769)
Free Base

>  <URL> (769)
http://www.selleckchem.com/products/TAME.html

>  <CAS Number> (769)
901-47-3

>  <ALogP> (769)
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>  <Name> (769)
TAME.cdx

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/10191617512D

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  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
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  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  4  1  0  0  0  0
 19 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
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (770)
771

>  <Formula> (770)
C20H16ClN5O3

>  <MolWeight> (770)
409.82574

>  <Item Name> (770)
Telatinib (BAY 57-9352)

>  <Catalog Number> (770)
S2231

>  <Synonyms> (770)
N/A

>  <Target> (770)
VEGFR, PDGFR, c-Kit

>  <Form> (770)
Free Base

>  <URL> (770)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

>  <CAS Number> (770)
332012-40-5

>  <ALogP> (770)
3.861

>  <HBA_Count> (770)
6

>  <HBD_Count> (770)
2

>  <Num_RotatableBonds> (770)
6

>  <Name> (770)
Telatinib (BAY 57-9352).cdx

$$$$
Neohesperidin.cdx
csChFnd80/10191617512D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    5.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   13.4640    5.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4640    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   15.8847    8.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    5.2255    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 O   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  1  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
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  7  1  0  0  0  0
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  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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 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  1  0  0  0
 25 30  1  1  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  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
 35 38  1  1  0  0  0
 26 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  6  0  0  0
 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (771)
772

>  <Formula> (771)
C28H34O15

>  <MolWeight> (771)
610.56056

>  <Item Name> (771)
Neohesperidin

>  <Catalog Number> (771)
S2332

>  <Synonyms> (771)
N/A

>  <Target> (771)
Others

>  <Form> (771)
Free Base

>  <URL> (771)
http://www.selleckchem.com/products/Neohesperidin.html

>  <CAS Number> (771)
13241-33-3

>  <ALogP> (771)
-0.431

>  <HBA_Count> (771)
7

>  <HBD_Count> (771)
8

>  <Num_RotatableBonds> (771)
7

>  <Name> (771)
Neohesperidin.cdx

$$$$
Clomipramine hydrochloride.cdx
csChFnd80/10191617512D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6481    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    3.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3868    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0753    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605    3.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 12  4  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
 16  8  1  0  0  0  0
 10 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (772)
773

>  <Formula> (772)
C19H24Cl2N2

>  <MolWeight> (772)
351.31326

>  <Item Name> (772)
Clomipramine hydrochloride (Anafranil)

>  <Catalog Number> (772)
S2541

>  <Synonyms> (772)
Anafranil

>  <Target> (772)
5-HT Receptor

>  <Form> (772)
Hydrochloride

>  <URL> (772)
http://www.selleckchem.com/products/Clomipramine-hydrochloride-Anafranil.html

>  <CAS Number> (772)
17321-77-6

>  <ALogP> (772)
5.434

>  <HBA_Count> (772)
0

>  <HBD_Count> (772)
0

>  <Num_RotatableBonds> (772)
4

>  <Name> (772)
Clomipramine hydrochloride.cdx

$$$$
Ceftiofur hydrochloride.cdx
csChFnd80/10191617512D

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.6011    4.9146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011    3.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.0260    3.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136    5.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011    3.5146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8136    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2342    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0218    7.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4425    4.9146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2011    2.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9887    2.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6364    4.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 20 15  2  0  0  0  0
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 35 29  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (773)
774

>  <Formula> (773)
C19H18ClN5O7S3

>  <MolWeight> (773)
560.02352

>  <Item Name> (773)
Ceftiofur hydrochloride

>  <Catalog Number> (773)
S2543

>  <Synonyms> (773)
N/A

>  <Target> (773)
Others

>  <Form> (773)
Hydrochloride

>  <URL> (773)
http://www.selleckchem.com/products/Ceftiofur-hydrochloride.html

>  <CAS Number> (773)
103980-44-5

>  <ALogP> (773)
1.09

>  <HBA_Count> (773)
8

>  <HBD_Count> (773)
2

>  <Num_RotatableBonds> (773)
9

>  <Name> (773)
Ceftiofur hydrochloride.cdx

$$$$
Acetanilide.cdx
csChFnd80/10191617512D

 10 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0580    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    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
  1  2  1  0  0  0  0
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  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (774)
775

>  <Formula> (774)
C8H9NO

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135.16316

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Acetanilide (Antifebrin)

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S2538

>  <Synonyms> (774)
N-phenylacetamide, Acetanil, Acetamidobenzene, Acetylaniline, NSC 7636

>  <Target> (774)
Others

>  <Form> (774)
Free Base

>  <URL> (774)
http://www.selleckchem.com/products/Acetanilide-Antifebrin.html

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103-84-4

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0.95

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1

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Acetanilide.cdx

$$$$
Phenformin hydrochloride.cdx
csChFnd80/10191617512D

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776

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C10H16ClN5

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241.72054

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Phenformin hydrochloride

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S2542

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N/A

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AMPK

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Hydrochloride

>  <URL> (775)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

>  <CAS Number> (775)
834-28-6

>  <ALogP> (775)
1.339

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0

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3

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6

>  <Name> (775)
Phenformin hydrochloride.cdx

$$$$
erythromycin.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (776)
777

>  <Formula> (776)
C37H67NO13

>  <MolWeight> (776)
733.92678

>  <Item Name> (776)
Erythromycin

>  <Catalog Number> (776)
s1635

>  <Synonyms> (776)
E-Mycin

>  <Target> (776)
Others

>  <Form> (776)
Free Base

>  <URL> (776)
http://www.selleckchem.com/products/Erythromycin(E-Mycin).ht

>  <CAS Number> (776)
114-07-8

>  <ALogP> (776)
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>  <Name> (776)
erythromycin.cdx

$$$$
AZD5438.cdx
csChFnd80/10191617512D

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778

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C18H21N5O2S

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AZD5438

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S2621

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N/A

>  <Target> (777)
CDK

>  <Form> (777)
Free Base

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http://www.selleckchem.com/products/AZD5438.html

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602306-29-6

>  <ALogP> (777)
2.966

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5

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>  <Name> (777)
AZD5438.cdx

$$$$
CK-1827452.cdx
csChFnd80/10191617512D

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C20H24FN5O3

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Omecamtiv mecarbil (CK-1827452)

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S2623

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CK-1827452, CK1827452

>  <Target> (778)
ATPase

>  <Form> (778)
Free Base

>  <URL> (778)
http://www.selleckchem.com/products/Omecamtiv-mecarbil-CK-1827452.html

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873697-71-3

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CK-1827452.cdx

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csChFnd80/10191617512D

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780

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C26H41N3O5

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S2619

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N/A

>  <Target> (779)
Proteasome

>  <Form> (779)
Free Base

>  <URL> (779)
http://www.selleckchem.com/products/MG132.html

>  <CAS Number> (779)
133407-82-6

>  <ALogP> (779)
4.371

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3

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15

>  <Name> (779)
MG132.cdx

$$$$
OSI-027.cdx
csChFnd80/10191617512D

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781

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C21H22N6O3

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406.43778

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OSI-027

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S2624

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N/A

>  <Target> (780)
mTOR

>  <Form> (780)
Free Base

>  <URL> (780)
http://www.selleckchem.com/products/OSI027.html

>  <CAS Number> (780)
936890-98-1

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3.376

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5

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2

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>  <Name> (780)
OSI-027.cdx

$$$$
PP121.cdx
csChFnd80/10191617512D

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782

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C17H17N7

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S2622

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DNA-PK, mTOR, PDGF

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Free Base

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1092788-83-4

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>  <Name> (781)
PP121.cdx

$$$$
Trospium chloride.cdx
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 32  6  1  0  0  0  0
M  END
>  <Mol_ID> (782)
783

>  <Formula> (782)
C25H30ClNO3

>  <MolWeight> (782)
427.9636

>  <Item Name> (782)
Trospium chloride (Sanctura)

>  <Catalog Number> (782)
S2549

>  <Synonyms> (782)
Sanctura

>  <Target> (782)
AChR

>  <Form> (782)
Chloride

>  <URL> (782)
http://www.selleckchem.com/products/Trospium-chloride-Sanctura.html

>  <CAS Number> (782)
10405-02-4

>  <ALogP> (782)
-0.324

>  <HBA_Count> (782)
2

>  <HBD_Count> (782)
0

>  <Num_RotatableBonds> (782)
5

>  <Name> (782)
Trospium chloride.cdx

$$$$
Tolterodine tartrate.cdx
csChFnd80/10191617512D

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 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (783)
784

>  <Formula> (783)
C26H37NO7

>  <MolWeight> (783)
475.57448

>  <Item Name> (783)
Tolterodine tartrate (Detrol LA)

>  <Catalog Number> (783)
S2550

>  <Synonyms> (783)
Detrol LA, Kabi-2234, PNU-200583E

>  <Target> (783)
AChR

>  <Form> (783)
Tartrate

>  <URL> (783)
http://www.selleckchem.com/products/Tolterodine-tartrate-Detrol-LA.html

>  <CAS Number> (783)
124937-52-6

>  <ALogP> (783)
0.963

>  <HBA_Count> (783)
2

>  <HBD_Count> (783)
3

>  <Num_RotatableBonds> (783)
10

>  <Name> (783)
Tolterodine tartrate.cdx

$$$$
WP1130.cdx
csChFnd80/10191617512D

 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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M  END
>  <Mol_ID> (784)
785

>  <Formula> (784)
C19H18BrN3O

>  <MolWeight> (784)
384.26972

>  <Item Name> (784)
WP1130

>  <Catalog Number> (784)
S2243

>  <Synonyms> (784)
N/A

>  <Target> (784)
DUB, Bcr-Abl

>  <Form> (784)
Free Base

>  <URL> (784)
http://www.selleckchem.com/products/WP1130.html

>  <CAS Number> (784)
856243-80-6

>  <ALogP> (784)
4.546

>  <HBA_Count> (784)
2

>  <HBD_Count> (784)
1

>  <Num_RotatableBonds> (784)
6

>  <Name> (784)
WP1130.cdx

$$$$
Clomifene citrate.cdx
csChFnd80/10191617512D

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 14  8  1  0  0  0  0
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M  END
>  <Mol_ID> (785)
786

>  <Formula> (785)
C32H36ClNO8

>  <MolWeight> (785)
598.08314

>  <Item Name> (785)
Clomifene citrate (Serophene)

>  <Catalog Number> (785)
S2561

>  <Synonyms> (785)
Clomid, Serophene, Milophene

>  <Target> (785)
Estrogen/progestogen Receptor

>  <Form> (785)
Citrate

>  <URL> (785)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

>  <CAS Number> (785)
50-41-9

>  <ALogP> (785)
2.129

>  <HBA_Count> (785)
4

>  <HBD_Count> (785)
0

>  <Num_RotatableBonds> (785)
14

>  <Name> (785)
Clomifene citrate.cdx

$$$$
Cloxacillin sodium.cdx
csChFnd80/10191617512D

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   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (786)
787

>  <Formula> (786)
C19H19ClN3NaO6S

>  <MolWeight> (786)
475.87843

>  <Item Name> (786)
Cloxacillin sodium

>  <Catalog Number> (786)
S2564

>  <Synonyms> (786)
Cloxapen, Cloxacap, Orbenin

>  <Target> (786)
Others

>  <Form> (786)
Sodium Salt

>  <URL> (786)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

>  <CAS Number> (786)
7081-44-9

>  <ALogP> (786)
0.619

>  <HBA_Count> (786)
4

>  <HBD_Count> (786)
1

>  <Num_RotatableBonds> (786)
4

>  <Name> (786)
Cloxacillin sodium.cdx

$$$$
Niacin(acid).cdx
csChFnd80/10191617512D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (787)
788

>  <Formula> (787)
C6H5NO2

>  <MolWeight> (787)
123.1094

>  <Item Name> (787)
Niacin (Nicotinic acid)

>  <Catalog Number> (787)
S1744

>  <Synonyms> (787)
Vitamin B3, Niacinamide, Nicotinic acid

>  <Target> (787)
Others

>  <Form> (787)
Free Base

>  <URL> (787)
http://www.selleckchem.com/products/Niacin(Nicotinic-acid).html

>  <CAS Number> (787)
59-67-6

>  <ALogP> (787)
0.309

>  <HBA_Count> (787)
2

>  <HBD_Count> (787)
0

>  <Num_RotatableBonds> (787)
1

>  <Name> (787)
Niacin(acid).cdx

$$$$
Cortisone acetate.cdx
csChFnd80/10191617512D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
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  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
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 10  5  1  0  0  0  0
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 14 10  1  0  0  0  0
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 17 12  1  0  0  0  0
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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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  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (788)
789

>  <Formula> (788)
C23H30O6

>  <MolWeight> (788)
402.4807

>  <Item Name> (788)
Cortisone acetate (Cortone)

>  <Catalog Number> (788)
S2559

>  <Synonyms> (788)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson

>  <Target> (788)
Others

>  <Form> (788)
Free Base

>  <URL> (788)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

>  <CAS Number> (788)
50-04-4

>  <ALogP> (788)
1.619

>  <HBA_Count> (788)
5

>  <HBD_Count> (788)
0

>  <Num_RotatableBonds> (788)
4

>  <Name> (788)
Cortisone acetate.cdx

$$$$
Isoprenaline hydrochloride.cdx
csChFnd80/10191617512D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0  0  0  0
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  2  7  1  0  0  0  0
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  9 11  1  0  0  0  0
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M  END
>  <Mol_ID> (789)
790

>  <Formula> (789)
C11H18ClNO3

>  <MolWeight> (789)
247.71852

>  <Item Name> (789)
Isoprenaline hydrochloride

>  <Catalog Number> (789)
S2566

>  <Synonyms> (789)
Isuprel, Isadrine, Euspiran, Proternol, NSC 37745, NSC 89747

>  <Target> (789)
Adrenergic Receptor

>  <Form> (789)
Hydrochloride

>  <URL> (789)
http://www.selleckchem.com/products/Isoprenaline-hydrochloride.html

>  <CAS Number> (789)
51-30-9

>  <ALogP> (789)
1.481

>  <HBA_Count> (789)
0

>  <HBD_Count> (789)
4

>  <Num_RotatableBonds> (789)
4

>  <Name> (789)
Isoprenaline hydrochloride.cdx

$$$$
Rosiglitazone.cdx
csChFnd80/10191617512D

 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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    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
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   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  3  0  0  0  0  0  0  0  0  0
   13.6697    2.8453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0678    2.7720    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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  5  6  2  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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 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (790)
791

>  <Formula> (790)
C18H19N3O3S

>  <MolWeight> (790)
357.42676

>  <Item Name> (790)
Rosiglitazone (Avandia)

>  <Catalog Number> (790)
S2556

>  <Synonyms> (790)
Avandia, BRL-49653

>  <Target> (790)
PPAR

>  <Form> (790)
Free Base

>  <URL> (790)
http://www.selleckchem.com/products/Rosiglitazone-Avandia.html

>  <CAS Number> (790)
122320-73-4

>  <ALogP> (790)
3.268

>  <HBA_Count> (790)
4

>  <HBD_Count> (790)
1

>  <Num_RotatableBonds> (790)
7

>  <Name> (790)
Rosiglitazone.cdx

$$$$
BKM-120.cdx
csChFnd80/10191617512D

 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
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    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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792

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C18H21F3N6O2

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BKM120 (NVP-BKM120)

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S2247

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N/A

>  <Target> (791)
PI3K

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Free Base

>  <URL> (791)
http://www.selleckchem.com/products/BKM-120.html

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944396-07-0

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BKM-120.cdx

$$$$
CX-4945.cdx
csChFnd80/10191617512D

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>  <Formula> (792)
C19H12ClN3O2

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N/A

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PKC

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Free Base

>  <URL> (792)
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>  <CAS Number> (792)
1009820-21-6

>  <ALogP> (792)
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>  <Name> (792)
CX-4945.cdx

$$$$
GW3965 hydrochloride.cdx
csChFnd80/10191617512D

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794

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C33H32Cl2F3NO3

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>  <Item Name> (793)
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>  <Synonyms> (793)
GW-3965

>  <Target> (793)
Liver X Receptor

>  <Form> (793)
hydrochloride

>  <URL> (793)
http://www.selleckchem.com/products/gw3965.html

>  <CAS Number> (793)
405911-17-3

>  <ALogP> (793)
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>  <Name> (793)
GW3965 hydrochloride.cdx

$$$$
LY2157299.cdx
csChFnd80/10191617512D

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795

>  <Formula> (794)
C22H19N5O

>  <MolWeight> (794)
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>  <Item Name> (794)
Galunisertib (LY2157299)

>  <Catalog Number> (794)
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>  <Synonyms> (794)
N/A

>  <Target> (794)
TGF-beta/Smad

>  <Form> (794)
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>  <URL> (794)
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700874-72-2

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>  <Name> (794)
LY2157299.cdx

$$$$
NPS-2143.cdx
csChFnd80/10191617512D

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1001350-96-4

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BMS-754807.cdx

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AM1241

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Cannabinoid Receptor

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Free Base

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AM1241.cdx

$$$$
Suplatast tosylate.cdx
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>  <Target> (821)
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Tosylate

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94055-76-2

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>  <Name> (821)
Suplatast tosylate.cdx

$$$$
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N/A

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GSK-3

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Free Base

>  <URL> (822)
http://www.selleckchem.com/products/TWS119.html

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601514-19-6

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3

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3

>  <Name> (822)
TWS119.cdx

$$$$
Apatinib.cdx
csChFnd80/10191617512D

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YN968D1

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Akt

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M  END
>  <Mol_ID> (827)
828

>  <Formula> (827)
C20H24O9

>  <MolWeight> (827)
408.39916

>  <Item Name> (827)
Ginkgolide A

>  <Catalog Number> (827)
S2026

>  <Synonyms> (827)
BN52020

>  <Target> (827)
GABA Receptor

>  <Form> (827)
Free Base

>  <URL> (827)
http://www.selleckchem.com/products/ginkgolide-a.html

>  <CAS Number> (827)
15291-75-5

>  <ALogP> (827)
-0.022

>  <HBA_Count> (827)
7

>  <HBD_Count> (827)
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Ginkgolide A.cdx

$$$$
Curcumin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (828)
829

>  <Formula> (828)
C21H20O6

>  <MolWeight> (828)
368.3799

>  <Item Name> (828)
Curcumin

>  <Catalog Number> (828)
S1848

>  <Synonyms> (828)
Diferuloylmethane, Natural Yellow 3, C.I. 75300

>  <Target> (828)
Others

>  <Form> (828)
Free Base

>  <URL> (828)
http://www.selleckchem.com/products/Curcumin.html

>  <CAS Number> (828)
458-37-7

>  <ALogP> (828)
3.573

>  <HBA_Count> (828)
3

>  <HBD_Count> (828)
3

>  <Num_RotatableBonds> (828)
7

>  <Name> (828)
Curcumin.cdx

$$$$
Ciproxifan.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (829)
830

>  <Formula> (829)
C20H22N2O6

>  <MolWeight> (829)
386.39848

>  <Item Name> (829)
Ciproxifan

>  <Catalog Number> (829)
S2813

>  <Synonyms> (829)
N/A

>  <Target> (829)
Histamine Receptor

>  <Form> (829)
Maleate

>  <URL> (829)
http://www.selleckchem.com/products/ciproxifan.html

>  <CAS Number> (829)
184025-19-2

>  <ALogP> (829)
2.605

>  <HBA_Count> (829)
5

>  <HBD_Count> (829)
1

>  <Num_RotatableBonds> (829)
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>  <Name> (829)
Ciproxifan.cdx

$$$$
LY2603618.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (830)
831

>  <Formula> (830)
C18H22BrN5O3

>  <MolWeight> (830)
436.30298

>  <Item Name> (830)
LY2603618 (IC-83)

>  <Catalog Number> (830)
S2626

>  <Synonyms> (830)
N/A

>  <Target> (830)
Chk

>  <Form> (830)
Free Base

>  <URL> (830)
http://www.selleckchem.com/products/LY2603618-IC-83.html

>  <CAS Number> (830)
911222-45-2

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1.58

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5

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5

>  <Name> (830)
LY2603618.cdx

$$$$
Prednisolone acetate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (831)
832

>  <Formula> (831)
C23H30O6

>  <MolWeight> (831)
402.4807

>  <Item Name> (831)
Prednisolone acetate (Omnipred)

>  <Catalog Number> (831)
S2570

>  <Synonyms> (831)
Omnipred

>  <Target> (831)
Others

>  <Form> (831)
Free Base

>  <URL> (831)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

>  <CAS Number> (831)
52-21-1

>  <ALogP> (831)
1.639

>  <HBA_Count> (831)
4

>  <HBD_Count> (831)
1

>  <Num_RotatableBonds> (831)
4

>  <Name> (831)
Prednisolone acetate.cdx

$$$$
Dimethyl Fumarate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (832)
833

>  <Formula> (832)
C6H8O4

>  <MolWeight> (832)
144.12532

>  <Item Name> (832)
Dimethyl Fumarate

>  <Catalog Number> (832)
S2586

>  <Synonyms> (832)
N/A

>  <Target> (832)
Others

>  <Form> (832)
Fumarate

>  <URL> (832)
http://www.selleckchem.com/products/dimethyl-Fumarate.html

>  <CAS Number> (832)
624-49-7

>  <ALogP> (832)
0.49

>  <HBA_Count> (832)
4

>  <HBD_Count> (832)
0

>  <Num_RotatableBonds> (832)
4

>  <Name> (832)
Dimethyl Fumarate.cdx

$$$$
Clinofbrate.cdx
csChFnd80/10191617512D

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    6.9425    6.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (833)
834

>  <Formula> (833)
C28H36O6

>  <MolWeight> (833)
468.58184

>  <Item Name> (833)
Clinofibrate

>  <Catalog Number> (833)
S2664

>  <Synonyms> (833)
Lipoclin

>  <Target> (833)
RAAS

>  <Form> (833)
Free Base

>  <URL> (833)
http://www.selleckchem.com/products/clinofibrate.html

>  <CAS Number> (833)
30299-08-2

>  <ALogP> (833)
6.829

>  <HBA_Count> (833)
4

>  <HBD_Count> (833)
0

>  <Num_RotatableBonds> (833)
10

>  <Name> (833)
Clinofbrate.cdx

$$$$
GSK1120212.cdx
csChFnd80/10191617512D

 37 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (834)
835

>  <Formula> (834)
C26H23FIN5O4

>  <MolWeight> (834)
615.3947932

>  <Item Name> (834)
GSK1120212 (Trametinib)

>  <Catalog Number> (834)
S2673

>  <Synonyms> (834)
GSK212

>  <Target> (834)
MEK

>  <Form> (834)
Free Base

>  <URL> (834)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

>  <CAS Number> (834)
871700-17-3

>  <ALogP> (834)
3.176

>  <HBA_Count> (834)
4

>  <HBD_Count> (834)
2

>  <Num_RotatableBonds> (834)
5

>  <Name> (834)
GSK1120212.cdx

$$$$
ICG001.cdx
csChFnd80/10191617512D

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BMY 7378

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N/A

>  <Target> (839)
5-HT Receptor

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Dihydrochloride

>  <URL> (839)
http://www.selleckchem.com/products/bmy-7378.html

>  <CAS Number> (839)
21102-95-4

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BMY7378.cdx

$$$$
Ciprofibrate.cdx
csChFnd80/10191617512D

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Ciprofibrate

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N/A

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PPAR

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Free Base

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52214-84-3

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2.954

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2

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0

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Ciprofibrate.cdx

$$$$
PHA-665752.cdx
csChFnd80/10191617512D

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842

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PHA-665752

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c-Met

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Free Base

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477575-56-7

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PHA-665752.cdx

$$$$
Amoxicillin sodium.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (842)
843

>  <Formula> (842)
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>  <MolWeight> (842)
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>  <Item Name> (842)
Amoxicillin sodium (Amox)

>  <Catalog Number> (842)
S2565

>  <Synonyms> (842)
Amoxycillin

>  <Target> (842)
Others

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Sodium Salt

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http://www.selleckchem.com/products/amoxicillin-(amox).html

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34642-77-8

>  <ALogP> (842)
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>  <Name> (842)
Amoxicillin sodium.cdx

$$$$
Geldanamycin.cdx
csChFnd80/10191617512D

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844

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C29H40N2O9

>  <MolWeight> (843)
560.6359

>  <Item Name> (843)
Geldanamycin

>  <Catalog Number> (843)
S2713

>  <Synonyms> (843)
N/A

>  <Target> (843)
HSP

>  <Form> (843)
Free Base

>  <URL> (843)
http://www.selleckchem.com/products/geldanamycin.html

>  <CAS Number> (843)
30562-34-6

>  <ALogP> (843)
2.36

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8

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3

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5

>  <Name> (843)
Geldanamycin.cdx

$$$$
A769662.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (844)
845

>  <Formula> (844)
C20H12N2O3S

>  <MolWeight> (844)
360.38588

>  <Item Name> (844)
A-769662

>  <Catalog Number> (844)
S2697

>  <Synonyms> (844)
N/A

>  <Target> (844)
AMPK

>  <Form> (844)
Free Base

>  <URL> (844)
http://www.selleckchem.com/products/a-769662.html

>  <CAS Number> (844)
844499-71-4

>  <ALogP> (844)
3.135

>  <HBA_Count> (844)
1

>  <HBD_Count> (844)
3

>  <Num_RotatableBonds> (844)
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>  <Name> (844)
A769662.cdx

$$$$
BRL15572.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (845)
846

>  <Formula> (845)
C25H29Cl3N2O

>  <MolWeight> (845)
479.86956

>  <Item Name> (845)
BRL-15572

>  <Catalog Number> (845)
S2677

>  <Synonyms> (845)
N/A

>  <Target> (845)
5-HT Receptor

>  <Form> (845)
Dihydrochloride

>  <URL> (845)
http://www.selleckchem.com/products/brl-15572.html

>  <CAS Number> (845)
193611-72-2

>  <ALogP> (845)
6.123

>  <HBA_Count> (845)
0

>  <HBD_Count> (845)
1

>  <Num_RotatableBonds> (845)
6

>  <Name> (845)
BRL15572.cdx

$$$$
KX2-391.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (846)
847

>  <Formula> (846)
C26H29N3O3

>  <MolWeight> (846)
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>  <Item Name> (846)
KX2-391

>  <Catalog Number> (846)
S2700

>  <Synonyms> (846)
N/A

>  <Target> (846)
Src

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Free Base

>  <URL> (846)
http://www.selleckchem.com/products/kx2-391.html

>  <CAS Number> (846)
897016-82-9

>  <ALogP> (846)
3.262

>  <HBA_Count> (846)
4

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1

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>  <Name> (846)
KX2-391.cdx

$$$$
CP91149.cdx
csChFnd80/10191617512D

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N/A

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PI3K, mTOR

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Free Base

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http://www.selleckchem.com/products/ch5132799.html

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1007207-67-1

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CH2132799.cdx

$$$$
GDC 0980.cdx
csChFnd80/10191617512D

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>  <Item Name> (855)
Apitolisib (GDC-0980, RG7422)

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>  <Synonyms> (855)
N/A

>  <Target> (855)
mTOR, PI3K

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Free Base

>  <URL> (855)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

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1032754-93-0

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GDC 0980.cdx

$$$$
Nepicastat hydrochloride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (856)
857

>  <Formula> (856)
C14H16ClF2N3S

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331.8117464

>  <Item Name> (856)
Nepicastat hydrochloride

>  <Catalog Number> (856)
S2695

>  <Synonyms> (856)
SYN117

>  <Target> (856)
Hydroxylase

>  <Form> (856)
Hydrochloride

>  <URL> (856)
http://www.selleckchem.com/products/nepicastat-hydrochloride.html

>  <CAS Number> (856)
170151-24-3

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Nepicastat hydrochloride.cdx

$$$$
Brompheniramine maleate.cdx
csChFnd80/10191617512D

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858

>  <Formula> (857)
C20H23BrN2O4

>  <MolWeight> (857)
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>  <Item Name> (857)
Brompheniramine

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N/A

>  <Target> (857)
Histamine Receptor

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Maleate

>  <URL> (857)
http://www.selleckchem.com/products/brompheniramine.html

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980-71-2

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3

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>  <Name> (857)
Brompheniramine maleate.cdx

$$$$
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csChFnd80/10191617512D

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M  END
>  <Mol_ID> (858)
859

>  <Formula> (858)
C24H26N2O4

>  <MolWeight> (858)
406.47424

>  <Item Name> (858)
Carvedilol

>  <Catalog Number> (858)
S1831

>  <Synonyms> (858)
Coreg, Dilatrend

>  <Target> (858)
Adrenergic Receptor

>  <Form> (858)
Free Base

>  <URL> (858)
http://www.selleckchem.com/products/carvedilol.html

>  <CAS Number> (858)
72956-09-3

>  <ALogP> (858)
4.014

>  <HBA_Count> (858)
3

>  <HBD_Count> (858)
3

>  <Num_RotatableBonds> (858)
10

>  <Name> (858)
CARVEDILOL (carvedilol).cdx

$$$$
Amiloride hydrochloride dihydrate.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (859)
860

>  <Formula> (859)
C6H13Cl2N7O3

>  <MolWeight> (859)
302.11852

>  <Item Name> (859)
Amiloride hydrochloride dihydrate

>  <Catalog Number> (859)
S2560

>  <Synonyms> (859)
MK-870

>  <Target> (859)
Sodium Channel

>  <Form> (859)
Free Base

>  <URL> (859)
http://www.selleckchem.com/products/amilorida.html

>  <CAS Number> (859)
17440-83-4

>  <ALogP> (859)
-0.78

>  <HBA_Count> (859)
3

>  <HBD_Count> (859)
4

>  <Num_RotatableBonds> (859)
2

>  <Name> (859)
Amiloride hydrochloride dihydrate.cdx

$$$$
Phenylephrine hydrochloride.cdx
csChFnd80/10191617512D

 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
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    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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M  END
>  <Mol_ID> (860)
861

>  <Formula> (860)
C9H14ClNO2

>  <MolWeight> (860)
203.66596

>  <Item Name> (860)
Phenylephrine hydrochloride

>  <Catalog Number> (860)
S2569

>  <Synonyms> (860)
N/A

>  <Target> (860)
Adrenergic Receptor

>  <Form> (860)
Hydrochloride

>  <URL> (860)
http://www.selleckchem.com/products/Phenylephrine-hydrochloride.html

>  <CAS Number> (860)
61-76-7

>  <ALogP> (860)
0.997

>  <HBA_Count> (860)
0

>  <HBD_Count> (860)
3

>  <Num_RotatableBonds> (860)
3

>  <Name> (860)
Phenylephrine hydrochloride.cdx

$$$$
Medroxyprogesterone acetate.cdx
csChFnd80/10191617512D

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 11 27  1  6  0  0  0
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M  END
>  <Mol_ID> (861)
862

>  <Formula> (861)
C24H34O4

>  <MolWeight> (861)
386.52436

>  <Item Name> (861)
Medroxyprogesterone acetate

>  <Catalog Number> (861)
S2567

>  <Synonyms> (861)
Medroxyprogesterone 17-acetate, MPA

>  <Target> (861)
Estrogen/progestogen Receptor

>  <Form> (861)
Free Base

>  <URL> (861)
http://www.selleckchem.com/products/Medroxyprogesterone-acetate.html

>  <CAS Number> (861)
71-58-9

>  <ALogP> (861)
3.755

>  <HBA_Count> (861)
4

>  <HBD_Count> (861)
0

>  <Num_RotatableBonds> (861)
3

>  <Name> (861)
Medroxyprogesterone acetate.cdx

$$$$

csChFnd80/10191617512D

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    0.1306    3.5252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (862)
863

>  <Formula> (862)
C16H25ClN2O

>  <MolWeight> (862)
296.8355

>  <Item Name> (862)
Ropinirole HCl

>  <Catalog Number> (862)
S3189

>  <Synonyms> (862)
N/A

>  <Target> (862)
Others

>  <Form> (862)
HCl

>  <URL> (862)
http://www.selleckchem.com/products/ropinirole-hydrochloride.html

>  <CAS Number> (862)
91374-20-8

>  <ALogP> (862)
3.341

>  <HBA_Count> (862)
1

>  <HBD_Count> (862)
1

>  <Num_RotatableBonds> (862)
7

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/10191617512D

 12 11  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (863)
864

>  <Formula> (863)
C8H12ClNO2

>  <MolWeight> (863)
189.63938

>  <Item Name> (863)
(+,-)-Octopamine HCl

>  <Catalog Number> (863)
S3188

>  <Synonyms> (863)
N/A

>  <Target> (863)
Others

>  <Form> (863)
HCl

>  <URL> (863)
http://www.selleckchem.com/products/octopamine-hcl.html

>  <CAS Number> (863)
770-05-8

>  <ALogP> (863)
0.565

>  <HBA_Count> (863)
0

>  <HBD_Count> (863)
3

>  <Num_RotatableBonds> (863)
2

>  <Name> (863)
(+,-)-Octopamine hydrochloride.cdx

$$$$
NU-7441(KU-57788).cdx
csChFnd80/10191617512D

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DNA-PK, PI3K

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N/A

>  <Target> (865)
CDK

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>  <URL> (865)
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p38 MAPK

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Free Base

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586379-66-0

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PH797804.cdx

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EGFR

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PF299804.cdx

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SB415286.cdx
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>  <Mol_ID> (872)
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>  <Formula> (872)
C22H21ClFN3O3S

>  <MolWeight> (872)
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S2770

>  <Synonyms> (872)
N/A

>  <Target> (872)
Aurora Kinase

>  <Form> (872)
Free Base

>  <URL> (872)
http://www.selleckchem.com/products/mk-5108-vx-689.html

>  <CAS Number> (872)
1010085-13-8

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>  <Name> (872)
MK-5108.cdx

$$$$
CP868569.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (873)
874

>  <Formula> (873)
C26H29N5O2

>  <MolWeight> (873)
443.54076

>  <Item Name> (873)
Crenolanib (CP-868596)

>  <Catalog Number> (873)
S2730

>  <Synonyms> (873)
N/A

>  <Target> (873)
PDGFR

>  <Form> (873)
Free Base

>  <URL> (873)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

>  <CAS Number> (873)
670220-88-9

>  <ALogP> (873)
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1

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>  <Name> (873)
CP868569.cdx

$$$$
Erdosteine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (874)
875

>  <Formula> (874)
C8H11NO4S2

>  <MolWeight> (874)
249.30724

>  <Item Name> (874)
Erdosteine

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S1825

>  <Synonyms> (874)
N/A

>  <Target> (874)
Others

>  <Form> (874)
Free Base

>  <URL> (874)
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>  <CAS Number> (874)
84611-23-4

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-0.382

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3

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1

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5

>  <Name> (874)
Erdosteine.cdx

$$$$
Fenoprofen calcium.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (875)
876

>  <Formula> (875)
C30H26CaO6

>  <MolWeight> (875)
522.60184

>  <Item Name> (875)
Fenoprofen calcium

>  <Catalog Number> (875)
S1823

>  <Synonyms> (875)
Nalfon

>  <Target> (875)
Others

>  <Form> (875)
Free Base

>  <URL> (875)
http://www.selleckchem.com/products/fenoprofen-calcium.html

>  <CAS Number> (875)
34597-40-5

>  <ALogP> (875)
4.086

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2

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0

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>  <Name> (875)
Fenoprofen calcium.cdx

$$$$
BENICAR (olmesartan medoxomil).cdx
csChFnd80/10191617512D

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    0.1325   10.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    5.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3937    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3937    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8186    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0268    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0268    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4517    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2392    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3719    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9392    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    5.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  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
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 37 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 37  1  0  0  0  0
M  END
>  <Mol_ID> (876)
877

>  <Formula> (876)
C29H30N6O6

>  <MolWeight> (876)
558.5851

>  <Item Name> (876)
Olmesartan medoxomil (Benicar)

>  <Catalog Number> (876)
S1604

>  <Synonyms> (876)
Olmetec

>  <Target> (876)
RAAS

>  <Form> (876)
Free Base

>  <URL> (876)
http://www.selleckchem.com/products/olmesartan-medoxomil-Benicar.html

>  <CAS Number> (876)
144689-63-4

>  <ALogP> (876)
4.814

>  <HBA_Count> (876)
9

>  <HBD_Count> (876)
1

>  <Num_RotatableBonds> (876)
11

>  <Name> (876)
BENICAR (olmesartan medoxomil).cdx

$$$$
PAC1.cdx
csChFnd80/10191617512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1024    0.0000 C   0  0  0  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
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  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
  3  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  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
 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  2  0  0  0  0
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 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (877)
878

>  <Formula> (877)
C23H28N4O2

>  <MolWeight> (877)
392.49402

>  <Item Name> (877)
PAC-1

>  <Catalog Number> (877)
S2738

>  <Synonyms> (877)
Procaspase activating compound 1

>  <Target> (877)
Caspase

>  <Form> (877)
Free Base

>  <URL> (877)
http://www.selleckchem.com/products/pac-1.html

>  <CAS Number> (877)
315183-21-2

>  <ALogP> (877)
3.331

>  <HBA_Count> (877)
2

>  <HBD_Count> (877)
2

>  <Num_RotatableBonds> (877)
8

>  <Name> (877)
PAC1.cdx

$$$$
Pramipexole.cdx
csChFnd80/10191617512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.8329    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    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
    3.6247    2.7976    0.0000 N   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
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    0.0000    2.1000    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 S   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
  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> (878)
879

>  <Formula> (878)
C10H17N3S

>  <MolWeight> (878)
211.32708

>  <Item Name> (878)
Pramipexole (Mirapex)

>  <Catalog Number> (878)
S2460

>  <Synonyms> (878)
Mirapexin, Sifrol

>  <Target> (878)
Dopamine Receptor

>  <Form> (878)
Free Base

>  <URL> (878)
http://www.selleckchem.com/products/Pramipexole-Mirapex.html

>  <CAS Number> (878)
104632-26-0

>  <ALogP> (878)
1.383

>  <HBA_Count> (878)
1

>  <HBD_Count> (878)
2

>  <Num_RotatableBonds> (878)
3

>  <Name> (878)
Pramipexole.cdx

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/10191617512D

 26 28  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    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 13 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (879)
880

>  <Formula> (879)
C20H22ClN3O2

>  <MolWeight> (879)
371.86058

>  <Item Name> (879)
Tubastatin A hydrochloride

>  <Catalog Number> (879)
S2627

>  <Synonyms> (879)
N/A

>  <Target> (879)
HDAC

>  <Form> (879)
Hydrochloride

>  <URL> (879)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

>  <CAS Number> (879)
1310693-92-5

>  <ALogP> (879)
3.463

>  <HBA_Count> (879)
1

>  <HBD_Count> (879)
1

>  <Num_RotatableBonds> (879)
3

>  <Name> (879)
Tubastatin A hydrochloride.cdx

$$$$
AG-1478.cdx
csChFnd80/10191617512D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (880)
881

>  <Formula> (880)
C16H14ClN3O2

>  <MolWeight> (880)
315.75426

>  <Item Name> (880)
AG-1478 (Tyrphostin AG-1478)

>  <Catalog Number> (880)
S2728

>  <Synonyms> (880)
Tyrphostin AG-1478

>  <Target> (880)
EGFR

>  <Form> (880)
Free Base

>  <URL> (880)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

>  <CAS Number> (880)
153436-53-4

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4.109

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>  <Name> (880)
AG-1478.cdx

$$$$
PF-04691502.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (881)
882

>  <Formula> (881)
C22H27N5O4

>  <MolWeight> (881)
425.48088

>  <Item Name> (881)
PF-04691502

>  <Catalog Number> (881)
S2743

>  <Synonyms> (881)
N/A

>  <Target> (881)
mTOR, PI3K, Akt

>  <Form> (881)
Free Base

>  <URL> (881)
http://www.selleckchem.com/products/pf-04691502.html

>  <CAS Number> (881)
1013101-36-4

>  <ALogP> (881)
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>  <Name> (881)
PF-04691502.cdx

$$$$
Adenine hydrochloride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (882)
883

>  <Formula> (882)
C5H6ClN5

>  <MolWeight> (882)
171.58764

>  <Item Name> (882)
Adenine hydrochloride

>  <Catalog Number> (882)
S1983

>  <Synonyms> (882)
N/A

>  <Target> (882)
DNA/RNA Synthesis

>  <Form> (882)
Hydrochloride

>  <URL> (882)
http://www.selleckchem.com/products/adenine-hydrochloride.html

>  <CAS Number> (882)
2922-28-3

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>  <Name> (882)
Adenine hydrochloride.cdx

$$$$
Benidipine hydrochloride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (883)
884

>  <Formula> (883)
C28H32ClN3O6

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>  <Item Name> (883)
Benidipine hydrochloride

>  <Catalog Number> (883)
S2017

>  <Synonyms> (883)
N/A

>  <Target> (883)
calcium channel

>  <Form> (883)
Hydrochloride

>  <URL> (883)
http://www.selleckchem.com/products/benidipine-hydrochloride.html

>  <CAS Number> (883)
91599-74-5

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>  <Name> (883)
Benidipine hydrochloride.cdx

$$$$
Clorsulon.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (884)
885

>  <Formula> (884)
C8H8Cl3N3O4S2

>  <MolWeight> (884)
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>  <Item Name> (884)
Clorsulon

>  <Catalog Number> (884)
S2613

>  <Synonyms> (884)
N/A

>  <Target> (884)
Others

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Free Base

>  <URL> (884)
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>  <CAS Number> (884)
60200-06-8

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>  <Name> (884)
Clorsulon.cdx

$$$$
RS-127445.cdx
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M  END
>  <Mol_ID> (885)
886

>  <Formula> (885)
C17H16FN3

>  <MolWeight> (885)
281.3274432

>  <Item Name> (885)
RS-127445

>  <Catalog Number> (885)
S2698

>  <Synonyms> (885)
N/A

>  <Target> (885)
5-HT Receptor

>  <Form> (885)
Free Base

>  <URL> (885)
http://www.selleckchem.com/products/rs-127445.html

>  <CAS Number> (885)
199864-87-3

>  <ALogP> (885)
4.298

>  <HBA_Count> (885)
2

>  <HBD_Count> (885)
1

>  <Num_RotatableBonds> (885)
2

>  <Name> (885)
RS-127445.cdx

$$$$
Fluticasone propionate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (886)
887

>  <Formula> (886)
C25H31F3O5S

>  <MolWeight> (886)
500.5708496

>  <Item Name> (886)
Fluticasone propionate (Flonase, Veramyst)

>  <Catalog Number> (886)
S1992

>  <Synonyms> (886)
N/A

>  <Target> (886)
Others

>  <Form> (886)
Propionate

>  <URL> (886)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

>  <CAS Number> (886)
80474-14-2

>  <ALogP> (886)
4.086

>  <HBA_Count> (886)
4

>  <HBD_Count> (886)
1

>  <Num_RotatableBonds> (886)
6

>  <Name> (886)
Fluticasone propionate.cdx

$$$$
Formoterol fumarate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (887)
888

>  <Formula> (887)
C42H52N4O12

>  <MolWeight> (887)
804.88188

>  <Item Name> (887)
Formoterol hemifumarate

>  <Catalog Number> (887)
S2020

>  <Synonyms> (887)
N/A

>  <Target> (887)
Adrenergic Receptor

>  <Form> (887)
Fumarate

>  <URL> (887)
http://www.selleckchem.com/products/formoterol-hemifumarate.html

>  <CAS Number> (887)
43229-80-7

>  <ALogP> (887)
-1.526

>  <HBA_Count> (887)
6

>  <HBD_Count> (887)
8

>  <Num_RotatableBonds> (887)
18

>  <Name> (887)
Formoterol fumarate.cdx

$$$$
Ketotifen fumarate.cdx
csChFnd80/10191617512D

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 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (888)
889

>  <Formula> (888)
C23H23NO5S

>  <MolWeight> (888)
425.49742

>  <Item Name> (888)
Ketotifen fumarate (Zaditor)

>  <Catalog Number> (888)
S2024

>  <Synonyms> (888)
N/A

>  <Target> (888)
Histamine Receptor

>  <Form> (888)
Fumarate

>  <URL> (888)
http://www.selleckchem.com/products/ketotifen-fumarate-zaditor.html

>  <CAS Number> (888)
34580-14-8

>  <ALogP> (888)
0.772

>  <HBA_Count> (888)
3

>  <HBD_Count> (888)
0

>  <Num_RotatableBonds> (888)
2

>  <Name> (888)
Ketotifen fumarate.cdx

$$$$
Lacidipine.cdx
csChFnd80/10191617512D

 33 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (889)
890

>  <Formula> (889)
C26H33NO6

>  <MolWeight> (889)
455.54332

>  <Item Name> (889)
Lacidipine (Lacipil, Motens)

>  <Catalog Number> (889)
S1994

>  <Synonyms> (889)
Lacipil, Motens

>  <Target> (889)
Calcium Channel

>  <Form> (889)
Free Base

>  <URL> (889)
http://www.selleckchem.com/products/lacidipine-lacipil-motens.html

>  <CAS Number> (889)
103890-78-4

>  <ALogP> (889)
3.824

>  <HBA_Count> (889)
6

>  <HBD_Count> (889)
1

>  <Num_RotatableBonds> (889)
11

>  <Name> (889)
Lacidipine.cdx

$$$$
MIRTAZAPINE (mirtazapine).cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (890)
891

>  <Formula> (890)
C17H19N3

>  <MolWeight> (890)
265.35286

>  <Item Name> (890)
Mirtazapine (Remeron, Avanza)

>  <Catalog Number> (890)
S2016

>  <Synonyms> (890)
N/A

>  <Target> (890)
Others

>  <Form> (890)
Free Base

>  <URL> (890)
http://www.selleckchem.com/products/mirtazapine-remeron-avanza.html

>  <CAS Number> (890)
85650-52-8

>  <ALogP> (890)
3.094

>  <HBA_Count> (890)
1

>  <HBD_Count> (890)
0

>  <Num_RotatableBonds> (890)
0

>  <Name> (890)
MIRTAZAPINE (mirtazapine).cdx

$$$$
Mometasone furoate.cdx
csChFnd80/10191617512D

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 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (891)
892

>  <Formula> (891)
C27H30Cl2O6

>  <MolWeight> (891)
521.4295

>  <Item Name> (891)
Mometasone furoate

>  <Catalog Number> (891)
S1987

>  <Synonyms> (891)
N/A

>  <Target> (891)
Others

>  <Form> (891)
Furoate

>  <URL> (891)
http://www.selleckchem.com/products/mometasone-furoate.html

>  <CAS Number> (891)
83919-23-7

>  <ALogP> (891)
4.616

>  <HBA_Count> (891)
5

>  <HBD_Count> (891)
1

>  <Num_RotatableBonds> (891)
5

>  <Name> (891)
Mometasone furoate.cdx

$$$$
Pidotimod.cdx
csChFnd80/10191617512D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (892)
893

>  <Formula> (892)
C9H12N2O4S

>  <MolWeight> (892)
244.26758

>  <Item Name> (892)
Pidotimod

>  <Catalog Number> (892)
S3106

>  <Synonyms> (892)
N/A

>  <Target> (892)
Others

>  <Form> (892)
Free Base

>  <URL> (892)
http://www.selleckchem.com/products/pidotimod.html

>  <CAS Number> (892)
121808-62-6

>  <ALogP> (892)
-0.939

>  <HBA_Count> (892)
3

>  <HBD_Count> (892)
1

>  <Num_RotatableBonds> (892)
2

>  <Name> (892)
Pidotimod.cdx

$$$$
Pyridoxine hydrochloride.cdx
csChFnd80/10191617512D

 13 12  0  0  0  0  0  0  0  0999 V2000
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    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
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M  END
>  <Mol_ID> (893)
894

>  <Formula> (893)
C8H12ClNO3

>  <MolWeight> (893)
205.63878

>  <Item Name> (893)
Pyridoxine hydrochloride

>  <Catalog Number> (893)
S3113

>  <Synonyms> (893)
N/A

>  <Target> (893)
Others

>  <Form> (893)
Hydrochloride

>  <URL> (893)
http://www.selleckchem.com/products/pyridoxine-hydrochloride.html

>  <CAS Number> (893)
58-56-0

>  <ALogP> (893)
-0.108

>  <HBA_Count> (893)
1

>  <HBD_Count> (893)
3

>  <Num_RotatableBonds> (893)
2

>  <Name> (893)
Pyridoxine hydrochloride.cdx

$$$$
Tetracaine hydrochloride.cdx
csChFnd80/10191617512D

 20 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (894)
895

>  <Formula> (894)
C15H25ClN2O2

>  <MolWeight> (894)
300.8242

>  <Item Name> (894)
Tetracaine hydrochloride (Pontocaine)

>  <Catalog Number> (894)
S2573

>  <Synonyms> (894)
N/A

>  <Target> (894)
Calcium Channel

>  <Form> (894)
Hydrochloride

>  <URL> (894)
http://www.selleckchem.com/products/tetracaine-hydrochloride-pontocaine.html

>  <CAS Number> (894)
136-47-0

>  <ALogP> (894)
3.343

>  <HBA_Count> (894)
2

>  <HBD_Count> (894)
1

>  <Num_RotatableBonds> (894)
9

>  <Name> (894)
Tetracaine hydrochloride.cdx

$$$$
Urapidil hydrochloride.cdx
csChFnd80/10191617512D

 29 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (895)
896

>  <Formula> (895)
C20H30ClN5O3

>  <MolWeight> (895)
423.9369

>  <Item Name> (895)
Urapidil hydrochloride

>  <Catalog Number> (895)
S2025

>  <Synonyms> (895)
N/A

>  <Target> (895)
5-HT Receptor

>  <Form> (895)
Hydrochloride

>  <URL> (895)
http://www.selleckchem.com/products/urapidil-hydrochloride.html

>  <CAS Number> (895)
64887-14-5

>  <ALogP> (895)
1.808

>  <HBA_Count> (895)
3

>  <HBD_Count> (895)
1

>  <Num_RotatableBonds> (895)
7

>  <Name> (895)
Urapidil hydrochloride.cdx

$$$$
Albendazole oxide.cdx
csChFnd80/10191617512D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (896)
897

>  <Formula> (896)
C12H15N3O3S

>  <MolWeight> (896)
281.3308

>  <Item Name> (896)
Albendazole Oxide (Ricobendazole)

>  <Catalog Number> (896)
S1836

>  <Synonyms> (896)
N/A

>  <Target> (896)
Others

>  <Form> (896)
Free Base

>  <URL> (896)
http://www.selleckchem.com/products/albendazole-oxide-ricobendazole.html

>  <CAS Number> (896)
54029-12-8

>  <ALogP> (896)
1.953

>  <HBA_Count> (896)
4

>  <HBD_Count> (896)
2

>  <Num_RotatableBonds> (896)
5

>  <Name> (896)
Albendazole oxide.cdx

$$$$
Alibendol.cdx
csChFnd80/10191617512D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (897)
898

>  <Formula> (897)
C13H17NO4

>  <MolWeight> (897)
251.27838

>  <Item Name> (897)
Alibendol

>  <Catalog Number> (897)
S1928

>  <Synonyms> (897)
N/A

>  <Target> (897)
Others

>  <Form> (897)
Free Base

>  <URL> (897)
http://www.selleckchem.com/products/alibendol.html

>  <CAS Number> (897)
26750-81-2

>  <ALogP> (897)
1.248

>  <HBA_Count> (897)
2

>  <HBD_Count> (897)
3

>  <Num_RotatableBonds> (897)
6

>  <Name> (897)
Alibendol.cdx

$$$$
Aspartame.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (898)
899

>  <Formula> (898)
C14H18N2O5

>  <MolWeight> (898)
294.30312

>  <Item Name> (898)
Aspartame

>  <Catalog Number> (898)
S2036

>  <Synonyms> (898)
Nutrasweet

>  <Target> (898)
Others

>  <Form> (898)
Free Base

>  <URL> (898)
http://www.selleckchem.com/products/aspartame.html

>  <CAS Number> (898)
22839-47-0

>  <ALogP> (898)
-2.455

>  <HBA_Count> (898)
4

>  <HBD_Count> (898)
2

>  <Num_RotatableBonds> (898)
8

>  <Name> (898)
Aspartame.cdx

$$$$
Bifonazole.cdx
csChFnd80/10191617512D

 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> (899)
900

>  <Formula> (899)
C22H18N2

>  <MolWeight> (899)
310.39172

>  <Item Name> (899)
Bifonazole

>  <Catalog Number> (899)
S1854

>  <Synonyms> (899)
N/A

>  <Form> (899)
Free Base

>  <URL> (899)
http://www.selleckchem.com/products/bifonazole.html

>  <CAS Number> (899)
60628-96-8

>  <ALogP> (899)
4.637

>  <HBA_Count> (899)
1

>  <HBD_Count> (899)
0

>  <Num_RotatableBonds> (899)
4

>  <Name> (899)
Bifonazole.cdx

$$$$
Butoconazole nitrate.cdx
csChFnd80/10191617512D

 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> (900)
901

>  <Formula> (900)
C19H18Cl3N3O3S

>  <MolWeight> (900)
474.78852

>  <Item Name> (900)
Butoconazole nitrate

>  <Catalog Number> (900)
S1833

>  <Synonyms> (900)
N/A

>  <Target> (900)
Others

>  <Form> (900)
Nitrate

>  <URL> (900)
http://www.selleckchem.com/products/butoconazole-nitrate.html

>  <CAS Number> (900)
64872-77-1

>  <ALogP> (900)
5.238

>  <HBA_Count> (900)
1

>  <HBD_Count> (900)
0

>  <Num_RotatableBonds> (900)
7

>  <Name> (900)
Butoconazole nitrate.cdx

$$$$
Epalrestat.cdx
csChFnd80/10191617512D

 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> (901)
902

>  <Formula> (901)
C15H13NO3S2

>  <MolWeight> (901)
319.39862

>  <Item Name> (901)
Epalrestat

>  <Catalog Number> (901)
S2035

>  <Synonyms> (901)
N/A

>  <Target> (901)
Others

>  <Form> (901)
Free Base

>  <URL> (901)
http://www.selleckchem.com/products/epalrestat.html

>  <CAS Number> (901)
82159-09-9

>  <ALogP> (901)
3.442

>  <HBA_Count> (901)
2

>  <HBD_Count> (901)
0

>  <Num_RotatableBonds> (901)
4

>  <Name> (901)
Epalrestat.cdx

$$$$
Ganciclovir.cdx
csChFnd80/10191617512D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2628    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0585    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963    3.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921    1.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (902)
903

>  <Formula> (902)
C9H13N5O4

>  <MolWeight> (902)
255.23062

>  <Item Name> (902)
Ganciclovir

>  <Catalog Number> (902)
S1878

>  <Synonyms> (902)
Cytovene

>  <Target> (902)
Others

>  <Form> (902)
Free Base

>  <URL> (902)
http://www.selleckchem.com/products/ganciclovir.html

>  <CAS Number> (902)
82410-32-0

>  <ALogP> (902)
-1.934

>  <HBA_Count> (902)
4

>  <HBD_Count> (902)
4

>  <Num_RotatableBonds> (902)
5

>  <Name> (902)
Ganciclovir.cdx

$$$$
Phentolamine mesilate.cdx
csChFnd80/10191617512D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8024    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
    9.6869    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    6.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    4.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8498    4.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    5.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4498    3.1792    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  3 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  7 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21  5  2  0  0  0  0
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M  END
>  <Mol_ID> (903)
904

>  <Formula> (903)
C18H23N3O4S

>  <MolWeight> (903)
377.45792

>  <Item Name> (903)
Phentolamine Mesylate

>  <Catalog Number> (903)
S2038

>  <Synonyms> (903)
Regitine

>  <Target> (903)
adrenergic receptor

>  <Form> (903)
Mesylate

>  <URL> (903)
http://www.selleckchem.com/products/phentolamine-mesilate.html

>  <CAS Number> (903)
65-28-1

>  <ALogP> (903)
2.555

>  <HBA_Count> (903)
1

>  <HBD_Count> (903)
2

>  <Num_RotatableBonds> (903)
4

>  <Name> (903)
Phentolamine mesilate.cdx

$$$$
Sulphadimethoxine.cdx
csChFnd80/10191617512D

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    6.0538    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (904)
905

>  <Formula> (904)
C12H14N4O4S

>  <MolWeight> (904)
310.32896

>  <Item Name> (904)
Sulphadimethoxine

>  <Catalog Number> (904)
S1962

>  <Synonyms> (904)
Di-Methox, Albon

>  <Target> (904)
Others

>  <Form> (904)
Free Base

>  <URL> (904)
http://www.selleckchem.com/products/sulphadimethoxine.html

>  <CAS Number> (904)
122-11-2

>  <ALogP> (904)
1.358

>  <HBA_Count> (904)
6

>  <HBD_Count> (904)
2

>  <Num_RotatableBonds> (904)
5

>  <Name> (904)
Sulphadimethoxine.cdx

$$$$
Uridine.cdx
csChFnd80/10191617512D

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    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (905)
906

>  <Formula> (905)
C9H12N2O6

>  <MolWeight> (905)
244.20138

>  <Item Name> (905)
Uridine

>  <Catalog Number> (905)
S2029

>  <Synonyms> (905)
N/A

>  <Target> (905)
DNA/RNA Synthesis

>  <Form> (905)
Free Base

>  <URL> (905)
http://www.selleckchem.com/products/uridine.html

>  <CAS Number> (905)
58-96-8

>  <ALogP> (905)
-2.451

>  <HBA_Count> (905)
3

>  <HBD_Count> (905)
4

>  <Num_RotatableBonds> (905)
2

>  <Name> (905)
Uridine.cdx

$$$$
ENALAPRILAT (enalaprilat).cdx
csChFnd80/10191617512D

 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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M  END
>  <Mol_ID> (906)
907

>  <Formula> (906)
C18H28N2O7

>  <MolWeight> (906)
384.42412

>  <Item Name> (906)
Enalaprilat dihydrate

>  <Catalog Number> (906)
S1657

>  <Synonyms> (906)
N/A

>  <Target> (906)
RAAS

>  <Form> (906)
Dihydrate

>  <URL> (906)
http://www.selleckchem.com/products/Enalaprilat.html

>  <CAS Number> (906)
84680-54-6

>  <ALogP> (906)
-1.53

>  <HBA_Count> (906)
3

>  <HBD_Count> (906)
1

>  <Num_RotatableBonds> (906)
8

>  <Name> (906)
ENALAPRILAT (enalaprilat).cdx

$$$$
Cefoperazone acid.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (907)
908

>  <Formula> (907)
C25H27N9O8S2

>  <MolWeight> (907)
645.66738

>  <Item Name> (907)
Cefoperazone (Cefobid)

>  <Catalog Number> (907)
S1611

>  <Synonyms> (907)
N/A

>  <Target> (907)
Others

>  <Form> (907)
Free Base

>  <URL> (907)
http://www.selleckchem.com/products/cefoperazone-cefobid.html

>  <CAS Number> (907)
62893-19-0

>  <ALogP> (907)
-0.792

>  <HBA_Count> (907)
9

>  <HBD_Count> (907)
3

>  <Num_RotatableBonds> (907)
9

>  <Name> (907)
Cefoperazone acid.cdx

$$$$
Acemetacin.cdx
csChFnd80/10191617512D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.6139    8.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3139    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465    6.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    7.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0114    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0734    6.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    5.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4370    6.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4738    5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8374    4.6656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0907    6.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    5.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    3.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8633    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 17 23  2  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (908)
909

>  <Formula> (908)
C21H18ClNO6

>  <MolWeight> (908)
415.82372

>  <Item Name> (908)
Acemetacin (Emflex)

>  <Catalog Number> (908)
S2602

>  <Synonyms> (908)
N/A

>  <Target> (908)
Others

>  <Form> (908)
Free Base

>  <URL> (908)
http://www.selleckchem.com/products/acemetacin-emflex.html

>  <CAS Number> (908)
53164-05-9

>  <ALogP> (908)
3.942

>  <HBA_Count> (908)
5

>  <HBD_Count> (908)
0

>  <Num_RotatableBonds> (908)
7

>  <Name> (908)
Acemetacin.cdx

$$$$
NATACYN (natamycin).cdx
csChFnd80/10191617512D

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    1.2124    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.9868    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  6  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  6  0  0  0
 33 37  1  6  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 35  1  0  0  0  0
 35 43  1  6  0  0  0
 39 44  1  1  0  0  0
 40 45  1  6  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 41 48  1  0  0  0  0
 48 13  1  0  0  0  0
 41 49  1  6  0  0  0
 30 50  1  6  0  0  0
 50 31  1  0  0  0  0
M  END
>  <Mol_ID> (909)
910

>  <Formula> (909)
C33H47NO13

>  <MolWeight> (909)
665.72518

>  <Item Name> (909)
Natamycin

>  <Catalog Number> (909)
S1517

>  <Synonyms> (909)
Pimaricin

>  <Target> (909)
Others

>  <Form> (909)
Free Base

>  <URL> (909)
http://www.selleckchem.com/products/Natamycin(Pimaricin).htm

>  <CAS Number> (909)
7681-93-8

>  <ALogP> (909)
-2.824

>  <HBA_Count> (909)
7

>  <HBD_Count> (909)
5

>  <Num_RotatableBonds> (909)
3

>  <Name> (909)
NATACYN (natamycin).cdx

$$$$
Nystatin (Fungicidin).cdx
csChFnd80/10191617512D

 67 69  0  0  0  0  0  0  0  0999 V2000
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  1 46  1  6  0  0  0
 29 47  1  6  0  0  0
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 20 50  1  1  0  0  0
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 43 55  1  1  0  0  0
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 24 67  1  1  0  0  0
M  END
>  <Mol_ID> (910)
911

>  <Formula> (910)
C47H75NO17

>  <MolWeight> (910)
926.0949

>  <Item Name> (910)
Nystatin (Fungicidin)

>  <Catalog Number> (910)
S1934

>  <Synonyms> (910)
N/A

>  <Target> (910)
Others

>  <Form> (910)
Free Base

>  <URL> (910)
http://www.selleckchem.com/products/Nystatin(Mycostatin).htm

>  <CAS Number> (910)
1400-61-9

>  <ALogP> (910)
-2.173

>  <HBA_Count> (910)
6

>  <HBD_Count> (910)
10

>  <Num_RotatableBonds> (910)
3

>  <Name> (910)
Nystatin (Fungicidin).cdx

$$$$
Buflomedil hydrochloride.cdx
csChFnd80/10191617512D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 22 18  1  0  0  0  0
M  END
>  <Mol_ID> (911)
912

>  <Formula> (911)
C17H26ClNO4

>  <MolWeight> (911)
343.84564

>  <Item Name> (911)
Buflomedil HCl

>  <Catalog Number> (911)
S2607

>  <Synonyms> (911)
N/A

>  <Target> (911)
Others

>  <Form> (911)
Hydrochloride

>  <URL> (911)
http://www.selleckchem.com/products/auflomedil-hcl.html

>  <CAS Number> (911)
35543-24-9

>  <ALogP> (911)
2.939

>  <HBA_Count> (911)
4

>  <HBD_Count> (911)
0

>  <Num_RotatableBonds> (911)
8

>  <Name> (911)
Buflomedil hydrochloride.cdx

$$$$
Clindamycin palmitate hydrochloride.cdx
csChFnd80/10191617512D

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    8.7194    4.4042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   15.9772    3.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (912)
913

>  <Formula> (912)
C34H64Cl2N2O6S

>  <MolWeight> (912)
699.85276

>  <Item Name> (912)
Clindamycin palmitate HCl

>  <Catalog Number> (912)
S2596

>  <Synonyms> (912)
N/A

>  <Target> (912)
Others

>  <Form> (912)
Hydrochloride

>  <URL> (912)
http://www.selleckchem.com/products/clindamycin-palmitate-hcl.html

>  <CAS Number> (912)
25507-04-4

>  <ALogP> (912)
8.635

>  <HBA_Count> (912)
4

>  <HBD_Count> (912)
3

>  <Num_RotatableBonds> (912)
23

>  <Name> (912)
Clindamycin palmitate hydrochloride.cdx

$$$$
Clobetasol propionate.cdx
csChFnd80/10191617512D

 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
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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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 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
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 34 35  1  0  0  0  0
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M  END
>  <Mol_ID> (913)
914

>  <Formula> (913)
C25H32ClFO5

>  <MolWeight> (913)
466.9699832

>  <Item Name> (913)
Clobetasol propionate

>  <Catalog Number> (913)
S2584

>  <Synonyms> (913)
N/A

>  <Target> (913)
Others

>  <Form> (913)
Propionate

>  <URL> (913)
http://www.selleckchem.com/products/clobetasol-propionate.html

>  <CAS Number> (913)
25122-46-7

>  <ALogP> (913)
3.958

>  <HBA_Count> (913)
4

>  <HBD_Count> (913)
1

>  <Num_RotatableBonds> (913)
5

>  <Name> (913)
Clobetasol propionate.cdx

$$$$
Lonidamine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (914)
915

>  <Formula> (914)
C15H10Cl2N2O2

>  <MolWeight> (914)
321.1581

>  <Item Name> (914)
Lonidamine

>  <Catalog Number> (914)
S2610

>  <Synonyms> (914)
N/A

>  <Target> (914)
Others

>  <Form> (914)
Free Base

>  <URL> (914)
http://www.selleckchem.com/products/lonidamine.html

>  <CAS Number> (914)
50264-69-2

>  <ALogP> (914)
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>  <HBD_Count> (914)
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Lonidamine.cdx

$$$$
L-Thyroxine.cdx
csChFnd80/10191617512D

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916

>  <Formula> (915)
C15H11I4NO4

>  <MolWeight> (915)
776.87002

>  <Item Name> (915)
L-Thyroxine

>  <Catalog Number> (915)
S2599

>  <Synonyms> (915)
N/A

>  <Target> (915)
Others

>  <Form> (915)
Free Base

>  <URL> (915)
http://www.selleckchem.com/products/l-thyroxine.html

>  <CAS Number> (915)
51-48-9

>  <ALogP> (915)
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>  <HBA_Count> (915)
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>  <HBD_Count> (915)
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L-Thyroxine.cdx

$$$$
Miglitol.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (916)
917

>  <Formula> (916)
C8H17NO5

>  <MolWeight> (916)
207.22428

>  <Item Name> (916)
Miglitol (Glyset)

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S2589

>  <Synonyms> (916)
N/A

>  <Target> (916)
Others

>  <Form> (916)
Free Base

>  <URL> (916)
http://www.selleckchem.com/products/miglitol-glyset.html

>  <CAS Number> (916)
72432-03-2

>  <ALogP> (916)
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>  <HBA_Count> (916)
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>  <Num_RotatableBonds> (916)
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>  <Name> (916)
Miglitol.cdx

$$$$
Phenacetin.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (917)
918

>  <Formula> (917)
C10H13NO2

>  <MolWeight> (917)
179.21572

>  <Item Name> (917)
Phenacetin

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S2577

>  <Synonyms> (917)
N/A

>  <Target> (917)
COX

>  <Form> (917)
Free Base

>  <URL> (917)
http://www.selleckchem.com/products/phenacetin.html

>  <CAS Number> (917)
62-44-2

>  <ALogP> (917)
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>  <Name> (917)
Phenacetin.cdx

$$$$
Pioglitazone.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (918)
919

>  <Formula> (918)
C19H20N2O3S

>  <MolWeight> (918)
356.4387

>  <Item Name> (918)
Pioglitazone (Actos)

>  <Catalog Number> (918)
S2590

>  <Synonyms> (918)
N/A

>  <Target> (918)
Others

>  <Form> (918)
Free Base

>  <URL> (918)
http://www.selleckchem.com/products/pioglitazone-actos.html

>  <CAS Number> (918)
111025-46-8

>  <ALogP> (918)
3.907

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>  <Name> (918)
Pioglitazone.cdx

$$$$
Tetracycline hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (919)
920

>  <Formula> (919)
C22H25ClN2O8

>  <MolWeight> (919)
480.8955

>  <Item Name> (919)
Tetracycline hydrochloride

>  <Catalog Number> (919)
S2574

>  <Synonyms> (919)
N/A

>  <Target> (919)
Others

>  <Form> (919)
Hydrochloride

>  <URL> (919)
http://www.selleckchem.com/products/tetracycline-hydrochloride.html

>  <CAS Number> (919)
64-75-5

>  <ALogP> (919)
-0.513

>  <HBA_Count> (919)
3

>  <HBD_Count> (919)
4

>  <Num_RotatableBonds> (919)
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>  <Name> (919)
Tetracycline hydrochloride.cdx

$$$$
Thiamphenicol.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (920)
921

>  <Formula> (920)
C12H15Cl2NO5S

>  <MolWeight> (920)
356.2222

>  <Item Name> (920)
Thiamphenicol (Thiophenicol)

>  <Catalog Number> (920)
S2583

>  <Synonyms> (920)
N/A

>  <Target> (920)
Others

>  <Form> (920)
Free Base

>  <URL> (920)
http://www.selleckchem.com/products/thiamphenicol-thiophenicol.html

>  <CAS Number> (920)
15318-45-3

>  <ALogP> (920)
0.657

>  <HBA_Count> (920)
3

>  <HBD_Count> (920)
3

>  <Num_RotatableBonds> (920)
6

>  <Name> (920)
Thiamphenicol.cdx

$$$$
Tolfenamic acid.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (921)
922

>  <Formula> (921)
C14H12ClNO2

>  <MolWeight> (921)
261.70358

>  <Item Name> (921)
Tolfenamic acid

>  <Catalog Number> (921)
S1959

>  <Synonyms> (921)
N/A

>  <Target> (921)
Others

>  <Form> (921)
Free Base

>  <URL> (921)
http://www.selleckchem.com/products/tolfenamic-acid.html

>  <CAS Number> (921)
13710-19-5

>  <ALogP> (921)
4.16

>  <HBA_Count> (921)
1

>  <HBD_Count> (921)
1

>  <Num_RotatableBonds> (921)
3

>  <Name> (921)
Tolfenamic acid.cdx

$$$$
Tolvaptan.cdx
csChFnd80/10191617512D

 32 35  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (922)
923

>  <Formula> (922)
C26H25ClN2O3

>  <MolWeight> (922)
448.9413

>  <Item Name> (922)
Tolvaptan (OPC-41061)

>  <Catalog Number> (922)
S2593

>  <Synonyms> (922)
Samsca

>  <Target> (922)
Estrogen/progestogen Receptor

>  <Form> (922)
Free Base

>  <URL> (922)
http://www.selleckchem.com/products/tolvaptan-opc-41061.html

>  <CAS Number> (922)
150683-30-0

>  <ALogP> (922)
5.127

>  <HBA_Count> (922)
2

>  <HBD_Count> (922)
2

>  <Num_RotatableBonds> (922)
3

>  <Name> (922)
Tolvaptan.cdx

$$$$
Zidovudine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (923)
924

>  <Formula> (923)
C10H13N5O4

>  <MolWeight> (923)
267.24132

>  <Item Name> (923)
Zidovudine (Retrovir)

>  <Catalog Number> (923)
S2579

>  <Synonyms> (923)
azidothymidine

>  <Target> (923)
Others

>  <Form> (923)
Free Base

>  <URL> (923)
http://www.selleckchem.com/products/zidovudine-retrovir.html

>  <CAS Number> (923)
30516-87-1

>  <ALogP> (923)
0.064

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4

>  <HBD_Count> (923)
2

>  <Num_RotatableBonds> (923)
3

>  <Name> (923)
Zidovudine.cdx

$$$$
10-DAB.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (924)
925

>  <Formula> (924)
C29H36O10

>  <MolWeight> (924)
544.59014

>  <Item Name> (924)
10-DAB (10-Deacetylbaccatin)

>  <Catalog Number> (924)
S2409

>  <Synonyms> (924)
N/A

>  <Target> (924)
Others

>  <Form> (924)
Free Base

>  <URL> (924)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

>  <CAS Number> (924)
32981-86-5

>  <ALogP> (924)
0.364

>  <HBA_Count> (924)
6

>  <HBD_Count> (924)
3

>  <Num_RotatableBonds> (924)
5

>  <Name> (924)
10-DAB.cdx

$$$$
Cephalomannine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (925)
926

>  <Formula> (925)
C45H53NO14

>  <MolWeight> (925)
831.90062

>  <Item Name> (925)
Cephalomannine

>  <Catalog Number> (925)
S2408

>  <Synonyms> (925)
N/A

>  <Target> (925)
Others

>  <Form> (925)
Free Base

>  <URL> (925)
http://www.selleckchem.com/products/cephalomannine.html

>  <CAS Number> (925)
71610-00-9

>  <ALogP> (925)
2.937

>  <HBA_Count> (925)
11

>  <HBD_Count> (925)
3

>  <Num_RotatableBonds> (925)
14

>  <Name> (925)
Cephalomannine.cdx

$$$$
Genipin.cdx
csChFnd80/10191617512D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (926)
927

>  <Formula> (926)
C11H14O5

>  <MolWeight> (926)
226.22586

>  <Item Name> (926)
Genipin

>  <Catalog Number> (926)
S2412

>  <Synonyms> (926)
N/A

>  <Target> (926)
Others

>  <Form> (926)
Free Base

>  <URL> (926)
http://www.selleckchem.com/products/genipin.html

>  <CAS Number> (926)
6902-77-8

>  <ALogP> (926)
-0.319

>  <HBA_Count> (926)
3

>  <HBD_Count> (926)
1

>  <Num_RotatableBonds> (926)
3

>  <Name> (926)
Genipin.cdx

$$$$
Geniposide.cdx
csChFnd80/10191617512D

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>  <Target> (927)
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24512-63-8

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Geniposide.cdx

$$$$
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csChFnd80/10191617512D

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>  <Item Name> (928)
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>  <Target> (928)
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>  <Form> (928)
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>  <URL> (928)
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27741-01-1

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Geniposidic acid.cdx

$$$$
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csChFnd80/10191617512D

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>  <Mol_ID> (929)
930

>  <Formula> (929)
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>  <MolWeight> (929)
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>  <Item Name> (929)
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>  <Synonyms> (929)
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>  <Target> (929)
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>  <Form> (929)
Free Base

>  <URL> (929)
http://www.selleckchem.com/products/gliclazide-diamicron.html

>  <CAS Number> (929)
21187-98-4

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>  <Name> (929)
Gliclazide.cdx

$$$$
Idebenone.cdx
csChFnd80/10191617512D

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C19H30O5

>  <MolWeight> (930)
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>  <Item Name> (930)
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>  <Target> (930)
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>  <Form> (930)
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>  <URL> (930)
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>  <CAS Number> (930)
58186-27-9

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>  <Name> (930)
Idebenone.cdx

$$$$
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23180-57-6

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$$$$
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RAAS

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Quinapril hydrochloride.cdx

$$$$
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Scopine.cdx

$$$$
Atracurium besylate.cdx
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M  END
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935

>  <Formula> (934)
C65H82N2O18S2

>  <MolWeight> (934)
1243.47918

>  <Item Name> (934)
Atracurium besylate

>  <Catalog Number> (934)
S1832

>  <Synonyms> (934)
N/A

>  <Target> (934)
Others

>  <Form> (934)
Besylate

>  <URL> (934)
http://www.selleckchem.com/products/atracurium-besylate.html

>  <CAS Number> (934)
64228-81-5

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Atracurium besylate.cdx

$$$$
Captopril.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (935)
936

>  <Formula> (935)
C9H15NO3S

>  <MolWeight> (935)
217.2853

>  <Item Name> (935)
Captopril (Capoten)

>  <Catalog Number> (935)
S2051

>  <Synonyms> (935)
N/A

>  <Target> (935)
RAAS

>  <Form> (935)
Free Base

>  <URL> (935)
http://www.selleckchem.com/products/captopril-capoten.html

>  <CAS Number> (935)
62571-86-2

>  <ALogP> (935)
0.667

>  <HBA_Count> (935)
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0

>  <Num_RotatableBonds> (935)
3

>  <Name> (935)
Captopril.cdx

$$$$
Cyproheptadine hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (936)
937

>  <Formula> (936)
C21H22ClN

>  <MolWeight> (936)
323.85908

>  <Item Name> (936)
Cyproheptadine hydrochloride (Periactin)

>  <Catalog Number> (936)
S2044

>  <Synonyms> (936)
N/A

>  <Target> (936)
Histamine Receptor

>  <Form> (936)
Hydrochloride

>  <URL> (936)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride-periactin.html

>  <CAS Number> (936)
969-33-5

>  <ALogP> (936)
4.744

>  <HBA_Count> (936)
0

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0

>  <Num_RotatableBonds> (936)
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>  <Name> (936)
Cyproheptadine hydrochloride.cdx

$$$$
Cyproterone acetate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (937)
938

>  <Formula> (937)
C24H29ClO4

>  <MolWeight> (937)
416.93766

>  <Item Name> (937)
Cyproterone acetate

>  <Catalog Number> (937)
S2042

>  <Synonyms> (937)
N/A

>  <Target> (937)
Androgen Receptor/P450

>  <Form> (937)
Acetate

>  <URL> (937)
http://www.selleckchem.com/products/cyproterone-acetate.html

>  <CAS Number> (937)
427-51-0

>  <ALogP> (937)
3.314

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4

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0

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>  <Name> (937)
Cyproterone acetate.cdx

$$$$
Cytidine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (938)
939

>  <Formula> (938)
C9H13N3O5

>  <MolWeight> (938)
243.21662

>  <Item Name> (938)
Cytidine

>  <Catalog Number> (938)
S2053

>  <Synonyms> (938)
N/A

>  <Target> (938)
Others

>  <Form> (938)
Free Base

>  <URL> (938)
http://www.selleckchem.com/products/cytidine.html

>  <CAS Number> (938)
65-46-3

>  <ALogP> (938)
-2.396

>  <HBA_Count> (938)
3

>  <HBD_Count> (938)
4

>  <Num_RotatableBonds> (938)
2

>  <Name> (938)
Cytidine.cdx

$$$$
Doxifluridine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (939)
940

>  <Formula> (939)
C9H11FN2O5

>  <MolWeight> (939)
246.1924432

>  <Item Name> (939)
Doxifluridine

>  <Catalog Number> (939)
S2045

>  <Synonyms> (939)
N/A

>  <Target> (939)
Others

>  <Form> (939)
Free Base

>  <URL> (939)
http://www.selleckchem.com/products/doxifluridine.html

>  <CAS Number> (939)
3094-09-5

>  <ALogP> (939)
-1.653

>  <HBA_Count> (939)
3

>  <HBD_Count> (939)
3

>  <Num_RotatableBonds> (939)
1

>  <Name> (939)
Doxifluridine.cdx

$$$$
Gimeracil.cdx
csChFnd80/10191617512D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (940)
941

>  <Formula> (940)
C5H4ClNO2

>  <MolWeight> (940)
145.54376

>  <Item Name> (940)
Gimeracil

>  <Catalog Number> (940)
S2055

>  <Synonyms> (940)
N/A

>  <Target> (940)
Dehydrogenase

>  <Form> (940)
Free Base

>  <URL> (940)
http://www.selleckchem.com/products/gimeracil.html

>  <CAS Number> (940)
103766-25-2

>  <ALogP> (940)
-0.493

>  <HBA_Count> (940)
1

>  <HBD_Count> (940)
2

>  <Num_RotatableBonds> (940)
0

>  <Name> (940)
Gimeracil.cdx

$$$$
Lornoxicam.cdx
csChFnd80/10191617512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (941)
942

>  <Formula> (941)
C13H10ClN3O4S2

>  <MolWeight> (941)
371.8192

>  <Item Name> (941)
Lornoxicam (Xefo)

>  <Catalog Number> (941)
S2047

>  <Synonyms> (941)
N/A

>  <Target> (941)
Others

>  <Form> (941)
Free Base

>  <URL> (941)
http://www.selleckchem.com/products/lornoxicam-xefo.html

>  <CAS Number> (941)
70374-39-9

>  <ALogP> (941)
0.913

>  <HBA_Count> (941)
4

>  <HBD_Count> (941)
2

>  <Num_RotatableBonds> (941)
2

>  <Name> (941)
Lornoxicam.cdx

$$$$
Memantine HCl.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (942)
943

>  <Formula> (942)
C12H22ClN

>  <MolWeight> (942)
215.76278

>  <Item Name> (942)
Memantine hydrochloride (Namenda)

>  <Catalog Number> (942)
S2043

>  <Synonyms> (942)
N/A

>  <Target> (942)
AMPA Receptor-kainate Receptor-NMDA Receptor

>  <Form> (942)
Hydrochloride

>  <URL> (942)
http://www.selleckchem.com/products/memantine-hydrochloride-namenda.html

>  <CAS Number> (942)
41100-52-1

>  <ALogP> (942)
2.289

>  <HBA_Count> (942)
0

>  <HBD_Count> (942)
1

>  <Num_RotatableBonds> (942)
0

>  <Name> (942)
Memantine HCl.cdx

$$$$
Metoprolol tartrate.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (943)
944

>  <Formula> (943)
C34H56N2O12

>  <MolWeight> (943)
684.81464

>  <Item Name> (943)
Metoprolol tartrate

>  <Catalog Number> (943)
S1856

>  <Synonyms> (943)
N/A

>  <Target> (943)
Adrenergic Receptor

>  <Form> (943)
Tartrate

>  <URL> (943)
http://www.selleckchem.com/products/metoprolol-tartrate.html

>  <CAS Number> (943)
392-17-7

>  <ALogP> (943)
-3.559

>  <HBA_Count> (943)
6

>  <HBD_Count> (943)
6

>  <Num_RotatableBonds> (943)
21

>  <Name> (943)
Metoprolol tartrate.cdx

$$$$
Nimesulide.cdx
csChFnd80/10191617512D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 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> (944)
945

>  <Formula> (944)
C13H12N2O5S

>  <MolWeight> (944)
308.30978

>  <Item Name> (944)
Nimesulide

>  <Catalog Number> (944)
S2040

>  <Synonyms> (944)
N/A

>  <Target> (944)
Others

>  <Form> (944)
Free Base

>  <URL> (944)
http://www.selleckchem.com/products/nimesulide.html

>  <CAS Number> (944)
51803-78-2

>  <ALogP> (944)
2.195

>  <HBA_Count> (944)
3

>  <HBD_Count> (944)
1

>  <Num_RotatableBonds> (944)
5

>  <Name> (944)
Nimesulide.cdx

$$$$
Noradrenaline bitartrate.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (945)
946

>  <Formula> (945)
C12H19NO10

>  <MolWeight> (945)
337.27996

>  <Item Name> (945)
Noradrenaline bitartrate monohydrate (Levoph

>  <Catalog Number> (945)
S2615

>  <Synonyms> (945)
N/A

>  <Target> (945)
Others

>  <Form> (945)
Monohydrate

>  <URL> (945)
http://www.selleckchem.com/products/noradrenaline-bitartrate-monohydrate-levophed.html

>  <CAS Number> (945)
108341-18-0

>  <ALogP> (945)
-4.409

>  <HBA_Count> (945)
2

>  <HBD_Count> (945)
6

>  <Num_RotatableBonds> (945)
5

>  <Name> (945)
Noradrenaline bitartrate.cdx

$$$$
Orphenadrine citrate.cdx
csChFnd80/10191617512D

 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
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    4.8624    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (946)
947

>  <Formula> (946)
C24H31NO8

>  <MolWeight> (946)
461.50484

>  <Item Name> (946)
Orphenadrine citrate (Norflex)

>  <Catalog Number> (946)
S2054

>  <Synonyms> (946)
N/A

>  <Target> (946)
AChR

>  <Form> (946)
Citrate

>  <URL> (946)
http://www.selleckchem.com/products/orphenadrine-citrate-norflex.html

>  <CAS Number> (946)
4682-36-4

>  <ALogP> (946)
-0.483

>  <HBA_Count> (946)
4

>  <HBD_Count> (946)
0

>  <Num_RotatableBonds> (946)
11

>  <Name> (946)
Orphenadrine citrate.cdx

$$$$
Oxytetracycline dihydrate.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (947)
948

>  <Formula> (947)
C22H28N2O11

>  <MolWeight> (947)
496.46452

>  <Item Name> (947)
Oxytetracycline dihydrate

>  <Catalog Number> (947)
S2052

>  <Synonyms> (947)
N/A

>  <Target> (947)
Others

>  <Form> (947)
Dihydrate

>  <URL> (947)
http://www.selleckchem.com/products/oxytetracycline-dihydrate.html

>  <CAS Number> (947)
6153-64-6

>  <ALogP> (947)
-2.309

>  <HBA_Count> (947)
3

>  <HBD_Count> (947)
5

>  <Num_RotatableBonds> (947)
2

>  <Name> (947)
Oxytetracycline dihydrate.cdx

$$$$
Pioglitazone hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (948)
949

>  <Formula> (948)
C19H21ClN2O3S

>  <MolWeight> (948)
392.89964

>  <Item Name> (948)
Pioglitazone hydrochloride (Actos)

>  <Catalog Number> (948)
S2046

>  <Synonyms> (948)
N/A

>  <Target> (948)
Others

>  <Form> (948)
Hydrochloride

>  <URL> (948)
http://www.selleckchem.com/products/pioglitazone-hydrochloride-actos.html

>  <CAS Number> (948)
112529-15-4

>  <ALogP> (948)
4.289

>  <HBA_Count> (948)
4

>  <HBD_Count> (948)
1

>  <Num_RotatableBonds> (948)
7

>  <Name> (948)
Pioglitazone hydrochloride.cdx

$$$$
Pramiracetam.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (949)
950

>  <Formula> (949)
C14H27N3O2

>  <MolWeight> (949)
269.38308

>  <Item Name> (949)
Pramiracetam

>  <Catalog Number> (949)
S2594

>  <Synonyms> (949)
N/A

>  <Target> (949)
Others

>  <Form> (949)
Free Base

>  <URL> (949)
http://www.selleckchem.com/products/pramiracetam.html

>  <CAS Number> (949)
68497-62-1

>  <ALogP> (949)
0.486

>  <HBA_Count> (949)
2

>  <HBD_Count> (949)
1

>  <Num_RotatableBonds> (949)
7

>  <Name> (949)
Pramiracetam.cdx

$$$$
TZ-3 (tioconazole)cdx.cdx
csChFnd80/10191617512D

 23 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (950)
951

>  <Formula> (950)
C16H13Cl3N2OS

>  <MolWeight> (950)
387.71122

>  <Item Name> (950)
Tioconazole

>  <Catalog Number> (950)
S1910

>  <Synonyms> (950)
N/A

>  <Target> (950)
Others

>  <Form> (950)
Free Base

>  <URL> (950)
http://www.selleckchem.com/products/tioconazole.html

>  <CAS Number> (950)
65899-73-2

>  <ALogP> (950)
4.437

>  <HBA_Count> (950)
2

>  <HBD_Count> (950)
0

>  <Num_RotatableBonds> (950)
6

>  <Name> (950)
TZ-3 (tioconazole)cdx.cdx

$$$$
Valaciclovir hydrochloride.cdx
csChFnd80/10191617512D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (951)
952

>  <Formula> (951)
C13H21ClN6O4

>  <MolWeight> (951)
360.79664

>  <Item Name> (951)
Valaciclovir HCl

>  <Catalog Number> (951)
S1876

>  <Synonyms> (951)
N/A

>  <Target> (951)
Others

>  <Form> (951)
Hydrochloride

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

>  <CAS Number> (951)
124832-27-5

>  <ALogP> (951)
-0.296

>  <HBA_Count> (951)
6

>  <HBD_Count> (951)
3

>  <Num_RotatableBonds> (951)
8

>  <Name> (951)
Valaciclovir hydrochloride.cdx

$$$$

csChFnd80/10191617512D

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GPR

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c-Met

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AMG 458.cdx

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Acetylcholine chloride.cdx

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M  END
>  <Mol_ID> (956)
957

>  <Formula> (956)
C15H17FN4O3

>  <MolWeight> (956)
320.3188832

>  <Item Name> (956)
Enoxacin (Penetrex)

>  <Catalog Number> (956)
S1756

>  <Synonyms> (956)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami

>  <Target> (956)
Others

>  <Form> (956)
Free Base

>  <URL> (956)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

>  <CAS Number> (956)
74011-58-8

>  <ALogP> (956)
-1.483

>  <HBA_Count> (956)
3

>  <HBD_Count> (956)
1

>  <Num_RotatableBonds> (956)
3

>  <Name> (956)
PENETREX (enoxacin).cdx

$$$$
CAPITAL SOLEIL 15 (avobenzone ).cdx
csChFnd80/10191617512D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (957)
958

>  <Formula> (957)
C20H22O3

>  <MolWeight> (957)
310.38688

>  <Item Name> (957)
Avobenzone (Parsol 1789)

>  <Catalog Number> (957)
S1904

>  <Synonyms> (957)
Eusolex 9020, Escalol 517, Parsol 1789

>  <Target> (957)
Others

>  <Form> (957)
Free Base

>  <URL> (957)
http://www.selleckchem.com/products/Avobenzone(Parsol-1789).html

>  <CAS Number> (957)
70356-09-1

>  <ALogP> (957)
4.538

>  <HBA_Count> (957)
3

>  <HBD_Count> (957)
0

>  <Num_RotatableBonds> (957)
6

>  <Name> (957)
CAPITAL SOLEIL 15 (avobenzone ).cdx

$$$$
AT13387.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (958)
959

>  <Formula> (958)
C24H31N3O3

>  <MolWeight> (958)
409.52124

>  <Item Name> (958)
Onalespib (AT13387)

>  <Catalog Number> (958)
S1163

>  <Synonyms> (958)
N/A

>  <Target> (958)
HSP

>  <Form> (958)
Free Base

>  <URL> (958)
http://www.selleckchem.com/products/at13387.html

>  <CAS Number> (958)
912999-49-6

>  <ALogP> (958)
3.322

>  <HBA_Count> (958)
1

>  <HBD_Count> (958)
2

>  <Num_RotatableBonds> (958)
4

>  <Name> (958)
AT13387.cdx

$$$$
AZ628.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (959)
960

>  <Formula> (959)
C27H25N5O2

>  <MolWeight> (959)
451.5197

>  <Item Name> (959)
AZ628

>  <Catalog Number> (959)
S2746

>  <Synonyms> (959)
N/A

>  <Target> (959)
Raf

>  <Form> (959)
Free Base

>  <URL> (959)
http://www.selleckchem.com/products/az628.html

>  <CAS Number> (959)
878739-06-1

>  <ALogP> (959)
4.57

>  <HBA_Count> (959)
3

>  <HBD_Count> (959)
2

>  <Num_RotatableBonds> (959)
5

>  <Name> (959)
AZ628.cdx

$$$$
CHIR-98014.cdx
csChFnd80/10191617512D

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>  <ALogP> (967)
3.922

>  <HBA_Count> (967)
0

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1

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2

>  <Name> (967)
AG1024.cdx

$$$$
Amiodarone hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (968)
969

>  <Formula> (968)
C25H30ClI2NO3

>  <MolWeight> (968)
681.77254

>  <Item Name> (968)
Amiodarone HCl

>  <Catalog Number> (968)
S1979

>  <Synonyms> (968)
N/A

>  <Target> (968)
Potassium Channel

>  <Form> (968)
Hydrochloride

>  <URL> (968)
http://www.selleckchem.com/products/amiodarone-hcl.html

>  <CAS Number> (968)
19774-82-4

>  <ALogP> (968)
7.62

>  <HBA_Count> (968)
3

>  <HBD_Count> (968)
0

>  <Num_RotatableBonds> (968)
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>  <Name> (968)
Amiodarone hydrochloride.cdx

$$$$
Pefloxacine mesylate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (969)
970

>  <Formula> (969)
C18H24FN3O6S

>  <MolWeight> (969)
429.4630632

>  <Item Name> (969)
Pefloxacin mesylate

>  <Catalog Number> (969)
S1855

>  <Synonyms> (969)
N/A

>  <Target> (969)
Others

>  <Form> (969)
Mesylate

>  <URL> (969)
http://www.selleckchem.com/products/pefloxacin-mesylate.html

>  <CAS Number> (969)
70458-95-6

>  <ALogP> (969)
-1.618

>  <HBA_Count> (969)
2

>  <HBD_Count> (969)
0

>  <Num_RotatableBonds> (969)
3

>  <Name> (969)
Pefloxacine mesylate.cdx

$$$$
KW-2478.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (970)
971

>  <Formula> (970)
C30H42N2O9

>  <MolWeight> (970)
574.66248

>  <Item Name> (970)
KW-2478

>  <Catalog Number> (970)
S2685

>  <Synonyms> (970)
N/A

>  <Target> (970)
HSP

>  <Form> (970)
Free Base

>  <URL> (970)
http://www.selleckchem.com/products/kw-2478.html

>  <CAS Number> (970)
819812-04-9

>  <ALogP> (970)
2.673

>  <HBA_Count> (970)
7

>  <HBD_Count> (970)
2

>  <Num_RotatableBonds> (970)
16

>  <Name> (970)
KW-2478.cdx

$$$$
3-Methyladenine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (971)
972

>  <Formula> (971)
C6H7N5

>  <MolWeight> (971)
149.15328

>  <Item Name> (971)
3-Methyladenine (3-MA)

>  <Catalog Number> (971)
S2767

>  <Synonyms> (971)
3-MA

>  <Target> (971)
PI3K

>  <Form> (971)
Free Base

>  <URL> (971)
http://www.selleckchem.com/products/3-methyladenine.html

>  <CAS Number> (971)
5142-23-4

>  <ALogP> (971)
-0.236

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>  <Name> (971)
3-Methyladenine.cdx

$$$$
ARQ-197.cdx
csChFnd80/10191617512D

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>  <Target> (980)
TRPV

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Free Base

>  <URL> (980)
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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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>  <Name> (980)
SB705498.cdx

$$$$
Canagliflozin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (981)
982

>  <Formula> (981)
C24H25FO5S

>  <MolWeight> (981)
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>  <Item Name> (981)
Canagliflozin

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>  <Synonyms> (981)
N/A

>  <Target> (981)
SGLT

>  <Form> (981)
Free Base

>  <URL> (981)
http://www.selleckchem.com/products/canagliflozin.html

>  <CAS Number> (981)
842133-18-0

>  <ALogP> (981)
3.446

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1

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5

>  <Name> (981)
Canagliflozin.cdx

$$$$
CUDC-907.cdx
csChFnd80/10191617512D

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983

>  <Formula> (982)
C23H24N8O4S

>  <MolWeight> (982)
508.55286

>  <Item Name> (982)
CUDC-907

>  <Catalog Number> (982)
S2759

>  <Synonyms> (982)
N/A

>  <Target> (982)
HDAC, PI3K

>  <Form> (982)
Free Base

>  <URL> (982)
http://www.selleckchem.com/products/cudc-907.html

>  <CAS Number> (982)
1339928-25-4

>  <ALogP> (982)
2.303

>  <HBA_Count> (982)
8

>  <HBD_Count> (982)
1

>  <Num_RotatableBonds> (982)
7

>  <Name> (982)
CUDC-907.cdx

$$$$

csChFnd80/10191617512D

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M  END
>  <Mol_ID> (983)
984

>  <Formula> (983)
C27H33FN6O7

>  <MolWeight> (983)
572.5853232

>  <Item Name> (983)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Catalog Number> (983)
S2769

>  <Synonyms> (983)
CHIR-258 Dilactic acid

>  <Target> (983)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (983)
Dilactic Acid

>  <URL> (983)
http://www.selleckchem.com/products/dovitinib.html

>  <CAS Number> (983)
852433-84-2

>  <ALogP> (983)
-2.038

>  <HBA_Count> (983)
4

>  <HBD_Count> (983)
5

>  <Num_RotatableBonds> (983)
4

$$$$
AST-1306.cdx
csChFnd80/10191617512D

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Free Base

>  <URL> (987)
http://www.selleckchem.com/products/sb-505124.html

>  <CAS Number> (987)
694433-59-5

>  <ALogP> (987)
4.609

>  <HBA_Count> (987)
4

>  <HBD_Count> (987)
1

>  <Num_RotatableBonds> (987)
3

>  <Name> (987)
SB505124.cdx

$$$$
MK-2461.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (988)
989

>  <Formula> (988)
C24H25N5O5S

>  <MolWeight> (988)
495.5508

>  <Item Name> (988)
MK-2461

>  <Catalog Number> (988)
S2774

>  <Synonyms> (988)
N/A

>  <Target> (988)
c-Met, FGFR, PDGFR

>  <Form> (988)
Free Base

>  <URL> (988)
http://www.selleckchem.com/products/mk-2461.html

>  <CAS Number> (988)
917879-39-1

>  <ALogP> (988)
0.924

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7

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1

>  <Num_RotatableBonds> (988)
6

>  <Name> (988)
MK-2461.cdx

$$$$
Nocodazole.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (989)
990

>  <Formula> (989)
C14H11N3O3S

>  <MolWeight> (989)
301.32044

>  <Item Name> (989)
Nocodazole

>  <Catalog Number> (989)
S2775

>  <Synonyms> (989)
N/A

>  <Target> (989)
Microtubule Associated

>  <Form> (989)
Free Base

>  <URL> (989)
http://www.selleckchem.com/products/nocodazole.html

>  <CAS Number> (989)
31430-18-9

>  <ALogP> (989)
3.008

>  <HBA_Count> (989)
4

>  <HBD_Count> (989)
2

>  <Num_RotatableBonds> (989)
4

>  <Name> (989)
Nocodazole.cdx

$$$$
CPI-613.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (990)
991

>  <Formula> (990)
C22H28O2S2

>  <MolWeight> (990)
388.58652

>  <Item Name> (990)
CPI-613

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S2776

>  <Synonyms> (990)
N/A

>  <Target> (990)
Dehydrogenase

>  <Form> (990)
Free Base

>  <URL> (990)
http://www.selleckchem.com/products/cpi-613.html

>  <CAS Number> (990)
95809-78-2

>  <ALogP> (990)
5.63

>  <HBA_Count> (990)
1

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0

>  <Num_RotatableBonds> (990)
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>  <Name> (990)
CPI-613.cdx

$$$$
GW842166x.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (991)
992

>  <Formula> (991)
C18H17Cl2F3N4O2

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>  <Item Name> (991)
GW-842166X

>  <Catalog Number> (991)
S2778

>  <Synonyms> (991)
N/A

>  <Target> (991)
Cannabinoid Receptor

>  <Form> (991)
Free Base

>  <URL> (991)
http://www.selleckchem.com/products/gw-842166x.html

>  <CAS Number> (991)
666260-75-9

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>  <Name> (991)
GW842166x.cdx

$$$$
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M  END
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997

>  <Formula> (996)
C19H16ClNO4

>  <MolWeight> (996)
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>  <Item Name> (996)
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S2785

>  <Synonyms> (996)
N/A

>  <Target> (996)
Sodium Channel

>  <Form> (996)
Free Base

>  <URL> (996)
http://www.selleckchem.com/products/a-803467.html

>  <CAS Number> (996)
944261-79-4

>  <ALogP> (996)
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4

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1

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>  <Name> (996)
A-803467.cdx

$$$$
Laquinimod(ABR-215062).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (997)
998

>  <Formula> (997)
C19H17ClN2O3

>  <MolWeight> (997)
356.80288

>  <Item Name> (997)
Laquinimod (ABR-215062)

>  <Catalog Number> (997)
S2787

>  <Synonyms> (997)
N/A

>  <Target> (997)
Others

>  <Form> (997)
Free Base

>  <URL> (997)
http://www.selleckchem.com/products/laquinimod-abr-215062.html

>  <CAS Number> (997)
248281-84-7

>  <ALogP> (997)
2.884

>  <HBA_Count> (997)
2

>  <HBD_Count> (997)
1

>  <Num_RotatableBonds> (997)
3

>  <Name> (997)
Laquinimod(ABR-215062).cdx

$$$$
CP-690550.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (998)
999

>  <Formula> (998)
C16H20N6O

>  <MolWeight> (998)
312.3696

>  <Item Name> (998)
Tofacitinib (CP-690550, Tasocitinib)

>  <Catalog Number> (998)
S2789

>  <Synonyms> (998)
Tasocitinib

>  <Target> (998)
JAK

>  <Form> (998)
Free Base

>  <URL> (998)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

>  <CAS Number> (998)
477600-75-2

>  <ALogP> (998)
1.512

>  <HBA_Count> (998)
3

>  <HBD_Count> (998)
1

>  <Num_RotatableBonds> (998)
3

>  <Name> (998)
CP-690550.cdx

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (999)
1000

>  <Formula> (999)
C20H24N4O4

>  <MolWeight> (999)
384.42896

>  <Item Name> (999)
Istradefylline (KW-6002)

>  <Catalog Number> (999)
S2790

>  <Synonyms> (999)
N/A

>  <Target> (999)
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>  <Form> (999)
Free Base

>  <URL> (999)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

>  <CAS Number> (999)
155270-99-8

>  <ALogP> (999)
2.957

>  <HBA_Count> (999)
5

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0

>  <Num_RotatableBonds> (999)
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>  <Name> (999)
Istradefylline (KW-6002).cdx

$$$$
Torcetrapib.cdx
csChFnd80/10191617512D

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N/A

>  <Target> (1,004)
Cannabinoid Receptor

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Rimonabant.cdx

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>  <Target> (1,005)
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>  <Form> (1,005)
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>  <URL> (1,005)
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>  <CAS Number> (1,005)
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Cabazitaxel.cdx

$$$$
Bufexamac.cdx
csChFnd80/10191617512D

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HDAC

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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M  END
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1034

>  <Formula> (1,033)
C27H30ClNO10

>  <MolWeight> (1,033)
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>  <Item Name> (1,033)
Daunorubicin HCl (Daunomycin HCl)

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S3035

>  <Synonyms> (1,033)
N/A

>  <Target> (1,033)
Telomerase

>  <Form> (1,033)
Hydrochloride

>  <URL> (1,033)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

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23541-50-6

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Daunomycin HCL.cdx

$$$$
NVP-TAE226.cdx
csChFnd80/10191617512D

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C23H25ClN6O3

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N/A

>  <Target> (1,034)
FAK

>  <Form> (1,034)
Free Base

>  <URL> (1,034)
http://www.selleckchem.com/products/nvp-tae226.html

>  <CAS Number> (1,034)
761437-28-9

>  <ALogP> (1,034)
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NVP-TAE226.cdx

$$$$
JNJ1661010.cdx
csChFnd80/10191617512D

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1036

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C19H19N5OS

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JNJ 1661010

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N/A

>  <Target> (1,035)
FAAH

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>  <URL> (1,035)
http://www.selleckchem.com/products/jnj-1661010.html

>  <CAS Number> (1,035)
681136-29-8

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JNJ1661010.cdx

$$$$
ML133 HCL.cdx
csChFnd80/10191617512D

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>  <Formula> (1,036)
C19H20ClNO

>  <MolWeight> (1,036)
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>  <Item Name> (1,036)
ML133 HCL

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>  <Synonyms> (1,036)
N/A

>  <Target> (1,036)
Potassium Channel

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>  <URL> (1,036)
http://www.selleckchem.com/products/Ml-133-hcl.html

>  <CAS Number> (1,036)
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ML133 HCL.cdx

$$$$
CP 673451.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,042)
1043

>  <Formula> (1,042)
C22H35NO8

>  <MolWeight> (1,042)
441.5152

>  <Item Name> (1,042)
Bisoprolol

>  <Catalog Number> (1,042)
S1206

>  <Synonyms> (1,042)
Zebeta

>  <Target> (1,042)
Adrenergic Receptor

>  <Form> (1,042)
Free Base

>  <URL> (1,042)
http://www.selleckchem.com/products/Bisoprolol-Fumarate.html

>  <CAS Number> (1,042)
104344-23-2

>  <ALogP> (1,042)
-0.635

>  <HBA_Count> (1,042)
5

>  <HBD_Count> (1,042)
2

>  <Num_RotatableBonds> (1,042)
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>  <Name> (1,042)
Bisoprolol Fumarate.cdx

$$$$
Dacarbazine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,043)
1044

>  <Formula> (1,043)
C6H10N6O

>  <MolWeight> (1,043)
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>  <Item Name> (1,043)
Dacarbazine (DTIC-Dome)

>  <Catalog Number> (1,043)
S1221

>  <Synonyms> (1,043)
DTIC

>  <Target> (1,043)
DNA/RNA Synthesis

>  <Form> (1,043)
Free Base

>  <URL> (1,043)
http://www.selleckchem.com/products/Dacarbazine.html

>  <CAS Number> (1,043)
4342-03-4

>  <ALogP> (1,043)
-0.344

>  <HBA_Count> (1,043)
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>  <HBD_Count> (1,043)
2

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>  <Name> (1,043)
Dacarbazine.cdx

$$$$
Entecavir hydrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,044)
1045

>  <Formula> (1,044)
C12H17N5O4

>  <MolWeight> (1,044)
295.29448

>  <Item Name> (1,044)
Entecavir hydrate

>  <Catalog Number> (1,044)
S1252

>  <Synonyms> (1,044)
Baraclude

>  <Target> (1,044)
Others

>  <Form> (1,044)
Hydrate

>  <URL> (1,044)
http://www.selleckchem.com/products/Entecavir.html

>  <CAS Number> (1,044)
209216-23-9

>  <ALogP> (1,044)
-1.611

>  <HBA_Count> (1,044)
3

>  <HBD_Count> (1,044)
4

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2

>  <Name> (1,044)
Entecavir hydrate.cdx

$$$$
Rufinamide.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,045)
1046

>  <Formula> (1,045)
C10H8F2N4O

>  <MolWeight> (1,045)
238.1935264

>  <Item Name> (1,045)
Rufinamide (Banzel)

>  <Catalog Number> (1,045)
S1256

>  <Synonyms> (1,045)
Banzel

>  <Target> (1,045)
Sodium Channel

>  <Form> (1,045)
Free Base

>  <URL> (1,045)
http://www.selleckchem.com/products/Rufinamide.html

>  <CAS Number> (1,045)
106308-44-5

>  <ALogP> (1,045)
1.437

>  <HBA_Count> (1,045)
3

>  <HBD_Count> (1,045)
1

>  <Num_RotatableBonds> (1,045)
3

>  <Name> (1,045)
Rufinamide.cdx

$$$$
Acarbose.cdx
csChFnd80/10191617512D

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Tiotropium Bromide hydrate

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AChR

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csChFnd80/10191617512D

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PHA.cdx

$$$$
Betaxolol hydrochloride.cdx
csChFnd80/10191617512D

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Betaxolol hydrochloride (Betoptic)

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Lokren ,Kerlone

>  <Target> (1,052)
Adrenergic Receptor

>  <Form> (1,052)
Hydrochloride

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Betaxolol hydrochloride.cdx

$$$$
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csChFnd80/10191617512D

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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IKK

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csChFnd80/10191617512D

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$$$$
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csChFnd80/10191617512D

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$$$$
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csChFnd80/10191617512D

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>  <Formula> (1,059)
C23H32O3

>  <MolWeight> (1,059)
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>  <Item Name> (1,059)
Estradiol valerate

>  <Catalog Number> (1,059)
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>  <Synonyms> (1,059)
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>  <Target> (1,059)
Estrogen/progestogen Receptor

>  <Form> (1,059)
Free Base

>  <URL> (1,059)
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>  <CAS Number> (1,059)
979-32-8

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csChFnd80/10191617512D

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>  <Formula> (1,060)
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$$$$
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>  <URL> (1,061)
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$$$$
Mepivacaine hydrochloride.cdx
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Mepivacaine hydrochloride.cdx

$$$$
Tylosin tartrate.cdx
csChFnd80/10191617512D

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>  <Formula> (1,064)
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Tylosin tartrate.cdx

$$$$
Benztropine mesylate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,065)
1066

>  <Formula> (1,065)
C22H29NO4S

>  <MolWeight> (1,065)
403.53496

>  <Item Name> (1,065)
Benztropine mesylate

>  <Catalog Number> (1,065)
S3163

>  <Synonyms> (1,065)
N/A

>  <Target> (1,065)
Histamine Receptor

>  <Form> (1,065)
Mesylate

>  <URL> (1,065)
http://www.selleckchem.com/products/benztropine-mesylate.html

>  <CAS Number> (1,065)
132-17-2

>  <ALogP> (1,065)
3.461

>  <HBA_Count> (1,065)
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>  <HBD_Count> (1,065)
0

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>  <Name> (1,065)
Benztropine mesylate.cdx

$$$$
Betahistine dihydrochloride.cdx
csChFnd80/10191617512D

 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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   23.5710    2.8000    0.0000 C   0  0  0  0  0  0  0  0  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> (1,066)
1067

>  <Formula> (1,066)
C8H14Cl2N2

>  <MolWeight> (1,066)
209.11616

>  <Item Name> (1,066)
Betahistine 2HCl

>  <Catalog Number> (1,066)
S3176

>  <Synonyms> (1,066)
N/A

>  <Target> (1,066)
Histamine Receptor

>  <Form> (1,066)
2HCl

>  <URL> (1,066)
http://www.selleckchem.com/products/betahistine-dihydrochloride.html

>  <CAS Number> (1,066)
5579-84-0

>  <ALogP> (1,066)
1.444

>  <HBA_Count> (1,066)
1

>  <HBD_Count> (1,066)
1

>  <Num_RotatableBonds> (1,066)
3

>  <Name> (1,066)
Betahistine dihydrochloride.cdx

$$$$
Brinzolamide.cdx
csChFnd80/10191617512D

 23 24  0  0  0  0  0  0  0  0999 V2000
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  4 21  1  1  0  0  0
M  END
>  <Mol_ID> (1,067)
1068

>  <Formula> (1,067)
C12H21N3O5S3

>  <MolWeight> (1,067)
383.50724

>  <Item Name> (1,067)
Brinzolamide

>  <Catalog Number> (1,067)
S3178

>  <Synonyms> (1,067)
Azopt

>  <Target> (1,067)
Carbonic Anhydrase

>  <Form> (1,067)
Free Base

>  <URL> (1,067)
http://www.selleckchem.com/products/brinzolamide.html

>  <CAS Number> (1,067)
138890-62-7

>  <ALogP> (1,067)
-0.772

>  <HBA_Count> (1,067)
5

>  <HBD_Count> (1,067)
2

>  <Num_RotatableBonds> (1,067)
7

>  <Name> (1,067)
Brinzolamide.cdx

$$$$
Carbenicillin disodium.cdx
csChFnd80/10191617512D

 29 29  0  0  0  0  0  0  0  0999 V2000
    3.7413    3.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,068)
1069

>  <Formula> (1,068)
C17H16N2Na2O6S

>  <MolWeight> (1,068)
422.36328

>  <Item Name> (1,068)
Carbenicillin disodium

>  <Catalog Number> (1,068)
S3179

>  <Synonyms> (1,068)
N/A

>  <Target> (1,068)
Others

>  <Form> (1,068)
Disodium

>  <URL> (1,068)
http://www.selleckchem.com/products/carbenicillin-disodium.html

>  <CAS Number> (1,068)
4800-94-6

>  <ALogP> (1,068)
-2.218

>  <HBA_Count> (1,068)
2

>  <HBD_Count> (1,068)
1

>  <Num_RotatableBonds> (1,068)
5

>  <Name> (1,068)
Carbenicillin disodium.cdx

$$$$
Eletriptan hydrobromide.cdx
csChFnd80/10191617512D

 28 30  0  0  0  0  0  0  0  0999 V2000
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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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  6  7  1  0  0  0  0
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 10 11  1  0  0  0  0
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  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,069)
1070

>  <Formula> (1,069)
C22H27BrN2O2S

>  <MolWeight> (1,069)
463.43098

>  <Item Name> (1,069)
Eletriptan HBr

>  <Catalog Number> (1,069)
S3180

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
5-HT Receptor

>  <Form> (1,069)
HBr

>  <URL> (1,069)
http://www.selleckchem.com/products/eletriptan-hydrobromide.html

>  <CAS Number> (1,069)
177834-92-3

>  <ALogP> (1,069)
4.929

>  <HBA_Count> (1,069)
2

>  <HBD_Count> (1,069)
1

>  <Num_RotatableBonds> (1,069)
6

>  <Name> (1,069)
Eletriptan hydrobromide.cdx

$$$$
Flumequine.cdx
csChFnd80/10191617512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Azlocillin sodium salt.cdx
csChFnd80/10191617512D

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Azlocillin sodium salt.cdx

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csChFnd80/10191617512D

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Trifluoperazine 2HCl

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>  <Target> (1,072)
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$$$$
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csChFnd80/10191617512D

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,079)
1080

>  <Formula> (1,079)
C22H24N4O4

>  <MolWeight> (1,079)
408.45036

>  <Item Name> (1,079)
AZD6482

>  <Catalog Number> (1,079)
S1462

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
PI3K

>  <Form> (1,079)
Free Base

>  <URL> (1,079)
http://www.selleckchem.com/products/azd6482.html

>  <CAS Number> (1,079)
1173900-33-8

>  <ALogP> (1,079)
2.003

>  <HBA_Count> (1,079)
4

>  <HBD_Count> (1,079)
1

>  <Num_RotatableBonds> (1,079)
5

>  <Name> (1,079)
AZD 6482.cdx

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,080)
1081

>  <Formula> (1,080)
C22H19ClN6O2S

>  <MolWeight> (1,080)
466.94326

>  <Item Name> (1,080)
ARRY334543

>  <Catalog Number> (1,080)
S2755

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
EGFR

>  <Form> (1,080)
Free Base

>  <URL> (1,080)
http://www.selleckchem.com/products/arry334543.html

>  <CAS Number> (1,080)
845272-21-1

>  <ALogP> (1,080)
4.577

>  <HBA_Count> (1,080)
6

>  <HBD_Count> (1,080)
2

>  <Num_RotatableBonds> (1,080)
7

>  <Name> (1,080)
Varlitinib(ARRY-334543).cdx

$$$$
Xylazine HCl.cdx
csChFnd80/10191617512D

 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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M  END
>  <Mol_ID> (1,081)
1082

>  <Formula> (1,081)
C12H17ClN2S

>  <MolWeight> (1,081)
256.79478

>  <Item Name> (1,081)
Xylazine HCl

>  <Catalog Number> (1,081)
S2516

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
Adrenergic Receptor

>  <Form> (1,081)
Hydrochloride

>  <URL> (1,081)
http://www.selleckchem.com/products/Xylazine(Rompun).html

>  <CAS Number> (1,081)
23076-35-9

>  <ALogP> (1,081)
3.647

>  <HBA_Count> (1,081)
1

>  <HBD_Count> (1,081)
1

>  <Num_RotatableBonds> (1,081)
2

>  <Name> (1,081)
Xylazine HCl.cdx

$$$$
Catharanthine.cdx
csChFnd80/10191617512D

 27 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,082)
1083

>  <Formula> (1,082)
C21H24N2O2

>  <MolWeight> (1,082)
336.42746

>  <Item Name> (1,082)
Catharanthine

>  <Catalog Number> (1,082)
S3202

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
Others

>  <Form> (1,082)
Free Base

>  <URL> (1,082)
http://www.selleckchem.com/products/catharanthine.html

>  <CAS Number> (1,082)
2468-21-5

>  <ALogP> (1,082)
3.877

>  <HBA_Count> (1,082)
2

>  <HBD_Count> (1,082)
1

>  <Num_RotatableBonds> (1,082)
3

>  <Name> (1,082)
Catharanthine.cdx

$$$$
Fexofenadine HCl.cdx
csChFnd80/10191617512D

 38 40  0  0  0  0  0  0  0  0999 V2000
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Histamine Receptor

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Amidopyrine.cdx
csChFnd80/10191617512D

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$$$$
Moclobemide.cdx
csChFnd80/10191617512D

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ARN-509.cdx
csChFnd80/10191617512D

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Adrenergic Receptor

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ARN-509.cdx

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Ascorbic acid.cdx
csChFnd80/10191617512D

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Sulfathiazole.cdx
csChFnd80/10191617512D

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$$$$
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Indomethacin Morpholinylamide

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Cannabinoid Receptor

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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SB-269970 HCl.cdx

$$$$
AM251.cdx
csChFnd80/10191617512D

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StemRegenin 1.cdx

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Otilonium Bromide.cdx
csChFnd80/10191617512D

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ETA Receptor

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>  <Formula> (1,106)
C16H14BrN3O3

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WHI-P154

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>  <Synonyms> (1,106)
N/A

>  <Target> (1,106)
JAK, EGFR

>  <Form> (1,106)
Free Base

>  <URL> (1,106)
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>  <CAS Number> (1,106)
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WHI-P154.cdx

$$$$
VUF 10166.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,107)
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>  <Formula> (1,107)
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VUF 10166

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S2865

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N/A

>  <Target> (1,107)
5-HT Receptor

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Free Base

>  <URL> (1,107)
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155584-74-0

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VUF 10166.cdx

$$$$
Alverine citrate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,108)
1109

>  <Formula> (1,108)
C26H35NO7

>  <MolWeight> (1,108)
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>  <Item Name> (1,108)
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>  <Synonyms> (1,108)
N/A

>  <Target> (1,108)
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>  <URL> (1,108)
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>  <CAS Number> (1,108)
5560-59-8

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Alverine citrate.cdx

$$$$
Azelnidipine.cdx
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Calcium Channel

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Azelnidipine.cdx

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Solifenacin succinate.cdx
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AChR

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Forskolin.cdx
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Coleonol

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cAMP

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Forskolin.cdx

$$$$
Chlorhexidine Hydrochloride.cdx
csChFnd80/10191617512D

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Chlorhexidine HCl

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>  <Synonyms> (1,112)
N/A

>  <Target> (1,112)
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>  <Form> (1,112)
HCl

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http://www.selleckchem.com/products/chlorhexidine-hcl.html

>  <CAS Number> (1,112)
3697-42-5

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Chlorhexidine Hydrochloride.cdx

$$$$
Diclofenac Diethylamine.cdx
csChFnd80/10191617512D

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>  <Formula> (1,113)
C18H22Cl2N2O2

>  <MolWeight> (1,113)
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Diclofenac Diethylamine

>  <Catalog Number> (1,113)
S3063

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
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>  <Form> (1,113)
Diethylamine

>  <URL> (1,113)
http://www.selleckchem.com/products/diclofenac-diethylamine.html

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78213-16-8

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Diclofenac Diethylamine.cdx

$$$$
CATAFLAM (diclofenac potassium).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,114)
1115

>  <Formula> (1,114)
C14H10Cl2KNO2

>  <MolWeight> (1,114)
334.239

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Diclofenac Potassium

>  <Catalog Number> (1,114)
S3062

>  <Synonyms> (1,114)
N/A

>  <Target> (1,114)
Others

>  <Form> (1,114)
Potassium

>  <URL> (1,114)
http://www.selleckchem.com/products/diclofenac-potassium.html

>  <CAS Number> (1,114)
15307-81-0

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CATAFLAM (diclofenac potassium).cdx

$$$$
Epinephrine HCl.cdx
csChFnd80/10191617512D

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1116

>  <Formula> (1,115)
C9H14ClNO3

>  <MolWeight> (1,115)
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>  <Item Name> (1,115)
Epinephrine HCl (Adrenaline)

>  <Catalog Number> (1,115)
S3061

>  <Synonyms> (1,115)
N/A

>  <Target> (1,115)
Adrenergic Receptor

>  <Form> (1,115)
HCl

>  <URL> (1,115)
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>  <CAS Number> (1,115)
55-31-2

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Epinephrine HCl.cdx

$$$$
Inosine.cdx
csChFnd80/10191617512D

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1117

>  <Formula> (1,116)
C10H12N4O5

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>  <Catalog Number> (1,116)
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>  <Target> (1,116)
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Free Base

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Inosine.cdx

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/10191617512D

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 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (1,117)
1118

>  <Formula> (1,117)
C28H37ClO7

>  <MolWeight> (1,117)
521.04218

>  <Item Name> (1,117)
Beclomethasone dipropionate

>  <Catalog Number> (1,117)
S3078

>  <Synonyms> (1,117)
Beclometasone dipropionate

>  <Target> (1,117)
Others

>  <Form> (1,117)
Free Base

>  <URL> (1,117)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

>  <CAS Number> (1,117)
5534-09-8

>  <ALogP> (1,117)
4.064

>  <HBA_Count> (1,117)
6

>  <HBD_Count> (1,117)
1

>  <Num_RotatableBonds> (1,117)
8

>  <Name> (1,117)
Beclomethasone dipropionate.cdx

$$$$
Naloxone HCL.cdx
csChFnd80/10191617512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.8000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    5.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    6.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    6.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    1.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.5694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2101    5.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    7.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099    8.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    9.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2845   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  1  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 13 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  1  0  0  0
  2 19  1  1  0  0  0
  3 20  1  1  0  0  0
  4 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,118)
1119

>  <Formula> (1,118)
C19H22ClNO4

>  <MolWeight> (1,118)
363.83528

>  <Item Name> (1,118)
Naloxone HCl

>  <Catalog Number> (1,118)
S3066

>  <Synonyms> (1,118)
N/A

>  <Target> (1,118)
Opioid Receptor

>  <Form> (1,118)
HCl

>  <URL> (1,118)
http://www.selleckchem.com/products/naloxone-hcl.html

>  <CAS Number> (1,118)
357-08-4

>  <ALogP> (1,118)
1.835

>  <HBA_Count> (1,118)
2

>  <HBD_Count> (1,118)
1

>  <Num_RotatableBonds> (1,118)
2

>  <Name> (1,118)
Naloxone HCL.cdx

$$$$
Pircetam.cdx
csChFnd80/10191617512D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2073    3.6222    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  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,119)
1120

>  <Formula> (1,119)
C6H10N2O2

>  <MolWeight> (1,119)
142.1558

>  <Item Name> (1,119)
Piracetam

>  <Catalog Number> (1,119)
S3070

>  <Synonyms> (1,119)
N/A

>  <Target> (1,119)
Others

>  <Form> (1,119)
Free Base

>  <URL> (1,119)
http://www.selleckchem.com/products/piracetam.html

>  <CAS Number> (1,119)
7491-74-9

>  <ALogP> (1,119)
-1.312

>  <HBA_Count> (1,119)
2

>  <HBD_Count> (1,119)
1

>  <Num_RotatableBonds> (1,119)
2

>  <Name> (1,119)
Pircetam.cdx

$$$$
Vanillin.cdx
csChFnd80/10191617512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  9 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,120)
1121

>  <Formula> (1,120)
C8H8O3

>  <MolWeight> (1,120)
152.14732

>  <Item Name> (1,120)
Vanillin

>  <Catalog Number> (1,120)
S3071

>  <Synonyms> (1,120)
N/A

>  <Target> (1,120)
Others

>  <Form> (1,120)
Free Base

>  <URL> (1,120)
http://www.selleckchem.com/products/vanillin.html

>  <CAS Number> (1,120)
121-33-5

>  <ALogP> (1,120)
1.33

>  <HBA_Count> (1,120)
2

>  <HBD_Count> (1,120)
1

>  <Num_RotatableBonds> (1,120)
2

>  <Name> (1,120)
Vanillin.cdx

$$$$
Dexmedetomidine.cdx
csChFnd80/10191617512D

 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
    7.0613    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  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> (1,121)
1122

>  <Formula> (1,121)
C13H16N2

>  <MolWeight> (1,121)
200.27954

>  <Item Name> (1,121)
Dexmedetomidine

>  <Catalog Number> (1,121)
S3075

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
Adrenergic Receptor

>  <Form> (1,121)
Free Base

>  <URL> (1,121)
http://www.selleckchem.com/products/dexmedetomidine.html

>  <CAS Number> (1,121)
113775-47-6

>  <ALogP> (1,121)
2.996

>  <HBA_Count> (1,121)
1

>  <HBD_Count> (1,121)
1

>  <Num_RotatableBonds> (1,121)
2

>  <Name> (1,121)
Dexmedetomidine.cdx

$$$$
Foscarnet Sodium.cdx
csChFnd80/10191617512D

 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> (1,122)
1123

>  <Formula> (1,122)
CNa3O5P

>  <MolWeight> (1,122)
191.950771

>  <Item Name> (1,122)
Foscarnet Sodium

>  <Catalog Number> (1,122)
S3076

>  <Synonyms> (1,122)
N/A

>  <Target> (1,122)
Others

>  <Form> (1,122)
Sodium

>  <URL> (1,122)
http://www.selleckchem.com/products/foscarnet-sodium.html

>  <CAS Number> (1,122)
63585-09-1
63585-09-1

>  <ALogP> (1,122)
-4.033

>  <HBA_Count> (1,122)
0

>  <HBD_Count> (1,122)
0

>  <Num_RotatableBonds> (1,122)
1

>  <Name> (1,122)
Foscarnet Sodium.cdx

$$$$
Acesulfame potassium.cdx
csChFnd80/10191617512D

 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
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (1,123)
1124

>  <Formula> (1,123)
C4H5KNO4S

>  <MolWeight> (1,123)
202.2501

>  <Item Name> (1,123)
Acesulfame Potassium

>  <Catalog Number> (1,123)
S2884

>  <Synonyms> (1,123)
N/A

>  <Target> (1,123)
Others

>  <Form> (1,123)
Potassium Salt

>  <URL> (1,123)
http://www.selleckchem.com/products/acesulfame-potassium.html

>  <CAS Number> (1,123)
55589-62-3

>  <ALogP> (1,123)
-0.858

>  <HBA_Count> (1,123)
2

>  <HBD_Count> (1,123)
1

>  <Num_RotatableBonds> (1,123)
0

>  <Name> (1,123)
Acesulfame potassium.cdx

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/10191617512D

 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
    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  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,124)
1125

>  <Formula> (1,124)
C9H10O3

>  <MolWeight> (1,124)
166.1739

>  <Item Name> (1,124)
Apocynin (Acetovanillone)

>  <Catalog Number> (1,124)
S2425

>  <Synonyms> (1,124)
N/A

>  <Target> (1,124)
Others

>  <Form> (1,124)
Free Base

>  <URL> (1,124)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

>  <CAS Number> (1,124)
498-02-2

>  <ALogP> (1,124)
1.311

>  <HBA_Count> (1,124)
2

>  <HBD_Count> (1,124)
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Gambogic acid.cdx

$$$$
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csChFnd80/10191617512D

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Free Base

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atovaquone (atavaquone, Mepron).cdx

$$$$
etravirine (TMC125).cdx
csChFnd80/10191617512D

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$$$$
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$$$$
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$$$$
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$$$$
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$$$$
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$$$$
Ambroxol HCl.cdx
csChFnd80/10191617512D

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Ambroxol HCl.cdx

$$$$
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csChFnd80/10191617512D

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csChFnd80/10191617512D

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A 205804.cdx

$$$$
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>  <Synonyms> (1,141)
N/A

>  <Target> (1,141)
IKK

>  <Form> (1,141)
Free Base

>  <URL> (1,141)
http://www.selleckchem.com/products/ikk-16.html

>  <CAS Number> (1,141)
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IKK-16.cdx

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/10191617512D

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M  END
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>  <MolWeight> (1,142)
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N/A

>  <Target> (1,142)
DPP-4

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Free Base

>  <URL> (1,142)
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Alogliptin(SYR-322).cdx

$$$$
Indacaterol Maleate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,143)
1144

>  <Formula> (1,143)
C28H32N2O7

>  <MolWeight> (1,143)
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>  <Item Name> (1,143)
Indacaterol Maleate

>  <Catalog Number> (1,143)
S3083

>  <Synonyms> (1,143)
N/A

>  <Target> (1,143)
Adrenergic Receptor

>  <Form> (1,143)
Maleate

>  <URL> (1,143)
http://www.selleckchem.com/products/indacaterol-maleate.html

>  <CAS Number> (1,143)
753498-25-8

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Indacaterol Maleate.cdx

$$$$
Betulinic acid.cdx
csChFnd80/10191617512D

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>  <Formula> (1,144)
C30H48O3

>  <MolWeight> (1,144)
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>  <Item Name> (1,144)
Betulinic acid

>  <Catalog Number> (1,144)
S3603

>  <Target> (1,144)
N/A

>  <Form> (1,144)
Free Base

>  <URL> (1,144)
http://www.selleckchem.com/products/betulinic-acid.html

>  <CAS Number> (1,144)
472-15-1

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Betulinic acid.cdx

$$$$
Triptolide.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,160)
1161

>  <Formula> (1,160)
C14H16ClN3O

>  <MolWeight> (1,160)
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>  <Item Name> (1,160)
JNJ-7777120

>  <Catalog Number> (1,160)
S2905

>  <Synonyms> (1,160)
JNJ 7777120

>  <Target> (1,160)
Histamine Receptor

>  <Form> (1,160)
Free Base

>  <URL> (1,160)
http://www.selleckchem.com/products/jnj-7777120.html

>  <CAS Number> (1,160)
459168-41-3

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JNJ7777120.cdx

$$$$
4-AMINOHIPPURIC ACID.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,161)
1162

>  <Formula> (1,161)
C9H10N2O3

>  <MolWeight> (1,161)
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>  <Item Name> (1,161)
4-Aminohippuric Acid

>  <Catalog Number> (1,161)
S2883

>  <Synonyms> (1,161)
N/A

>  <Target> (1,161)
Others

>  <Form> (1,161)
Free Base

>  <URL> (1,161)
http://www.selleckchem.com/products/4-aminohippuric-acid.html

>  <CAS Number> (1,161)
61-78-9

>  <ALogP> (1,161)
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>  <Num_RotatableBonds> (1,161)
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>  <Name> (1,161)
4-AMINOHIPPURIC ACID.cdx

$$$$
ABILIFY (aripiprazole).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,162)
1163

>  <Formula> (1,162)
C23H27Cl2N3O2

>  <MolWeight> (1,162)
448.38538

>  <Item Name> (1,162)
Aripiprazole (Abilify)

>  <Catalog Number> (1,162)
S1975

>  <Synonyms> (1,162)
N/A

>  <Target> (1,162)
5-HT Receptor

>  <Form> (1,162)
Free Base

>  <URL> (1,162)
http://www.selleckchem.com/products/aripiprazole-abilify.html

>  <CAS Number> (1,162)
129722-12-9

>  <ALogP> (1,162)
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>  <HBA_Count> (1,162)
2

>  <HBD_Count> (1,162)
1

>  <Num_RotatableBonds> (1,162)
7

>  <Name> (1,162)
ABILIFY (aripiprazole).cdx

$$$$
Duloxetine hydrochloride.cdx
csChFnd80/10191617512D

 22 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,163)
1164

>  <Formula> (1,163)
C18H20ClNOS

>  <MolWeight> (1,163)
333.8755

>  <Item Name> (1,163)
Duloxetine HCl (Cymbalta)

>  <Catalog Number> (1,163)
S2084

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
5-HT Receptor

>  <Form> (1,163)
HCl

>  <URL> (1,163)
http://www.selleckchem.com/products/duloxetine-hcl-cymbalta.html

>  <CAS Number> (1,163)
136434-34-9

>  <ALogP> (1,163)
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>  <Name> (1,163)
Duloxetine hydrochloride.cdx

$$$$
Almotriptan malate.cdx
csChFnd80/10191617512D

 32 33  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,164)
1165

>  <Formula> (1,164)
C21H31N3O7S

>  <MolWeight> (1,164)
469.55174

>  <Item Name> (1,164)
Almotriptan malate (Axert)

>  <Catalog Number> (1,164)
S2096

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
5-HT Receptor

>  <Form> (1,164)
Malate

>  <URL> (1,164)
http://www.selleckchem.com/products/almotriptan-malate-axert.html

>  <CAS Number> (1,164)
181183-52-8

>  <ALogP> (1,164)
-1.943

>  <HBA_Count> (1,164)
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>  <HBD_Count> (1,164)
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>  <Name> (1,164)
Almotriptan malate.cdx

$$$$
Paroxetine hydrochloride.cdx
csChFnd80/10191617512D

 25 27  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,165)
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>  <Formula> (1,165)
C19H21ClFNO3

>  <MolWeight> (1,165)
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>  <Item Name> (1,165)
Paroxetine HCl

>  <Catalog Number> (1,165)
S3005

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
5-HT Receptor

>  <Form> (1,165)
HCl

>  <URL> (1,165)
http://www.selleckchem.com/products/paroxetine-hcl.html

>  <CAS Number> (1,165)
78246-49-8

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>  <Name> (1,165)
Paroxetine hydrochloride.cdx

$$$$
Terazosin hydrochloride.cdx
csChFnd80/10191617512D

 31 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,166)
1167

>  <Formula> (1,166)
C19H30ClN5O6

>  <MolWeight> (1,166)
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>  <Item Name> (1,166)
Terazosin HCl (Hytrin)

>  <Catalog Number> (1,166)
S2059

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
Adrenergic Receptor

>  <Form> (1,166)
HCl

>  <URL> (1,166)
http://www.selleckchem.com/products/terazosin-hydrochloride-hytrin.html

>  <CAS Number> (1,166)
70024-40-7

>  <ALogP> (1,166)
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>  <Name> (1,166)
Terazosin hydrochloride.cdx

$$$$
Ivabradine hydrocloride.cdx
csChFnd80/10191617512D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,167)
1168

>  <Formula> (1,167)
C27H37ClN2O5

>  <MolWeight> (1,167)
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>  <Item Name> (1,167)
Ivabradine HCl (Procoralan)

>  <Catalog Number> (1,167)
S2086

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
Adrenergic Receptor

>  <Form> (1,167)
HCl

>  <URL> (1,167)
http://www.selleckchem.com/products/ivabradine-hcl-procoralan.html

>  <CAS Number> (1,167)
148849-67-6

>  <ALogP> (1,167)
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>  <Name> (1,167)
Ivabradine hydrocloride.cdx

$$$$
Betaxolol.cdx
csChFnd80/10191617512D

 22 23  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,168)
1169

>  <Formula> (1,168)
C18H29NO3

>  <MolWeight> (1,168)
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>  <Item Name> (1,168)
Betaxolol (Betoptic)

>  <Catalog Number> (1,168)
S2091

>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
Adrenergic Receptor

>  <Form> (1,168)
Free Base

>  <URL> (1,168)
http://www.selleckchem.com/products/betaxolol-betoptic.html

>  <CAS Number> (1,168)
659-18-7

>  <ALogP> (1,168)
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>  <Name> (1,168)
Betaxolol.cdx

$$$$
Detomidine hydrochloride.cdx
csChFnd80/10191617512D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,169)
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C12H15ClN2

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Detomidine HCl

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S2092

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N/A

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Adrenergic Receptor

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HCl

>  <URL> (1,169)
http://www.selleckchem.com/products/detomidine-hcl.html

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90038-01-0

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Detomidine hydrochloride.cdx

$$$$
Cisatracurium besylate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,170)
1171

>  <Formula> (1,170)
C65H82N2O18S2

>  <MolWeight> (1,170)
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Cisatracurium besylate (Nimbex)

>  <Catalog Number> (1,170)
S2113

>  <Synonyms> (1,170)
N/A

>  <Target> (1,170)
Adrenergic Receptor

>  <Form> (1,170)
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>  <URL> (1,170)
http://www.selleckchem.com/products/cisatracurium-besylate-nimbex.html

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96946-42-8

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>  <Name> (1,170)
Cisatracurium besylate.cdx

$$$$
Levosulpiride.cdx
csChFnd80/10191617512D

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1172

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C15H23N3O4S

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Levosulpiride (Levogastrol)

>  <Catalog Number> (1,171)
S2104

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Dopamine Receptor

>  <Form> (1,171)
Free Base

>  <URL> (1,171)
http://www.selleckchem.com/products/levosulpiride-levogastrol.html

>  <CAS Number> (1,171)
23672-07-3

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Levosulpiride.cdx

$$$$
Trimebutine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,189)
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>  <Formula> (1,189)
C13H16N2O2

>  <MolWeight> (1,189)
232.27834

>  <Item Name> (1,189)
Melatonin

>  <Catalog Number> (1,189)
S1204

>  <Synonyms> (1,189)
Melatonex

>  <Target> (1,189)
Others

>  <Form> (1,189)
Free Base

>  <URL> (1,189)
http://www.selleckchem.com/products/Melatonin.html

>  <CAS Number> (1,189)
73-31-4

>  <ALogP> (1,189)
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Melatonin.cdx

$$$$
Felbamate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,190)
1191

>  <Formula> (1,190)
C11H14N2O4

>  <MolWeight> (1,190)
238.23986

>  <Item Name> (1,190)
Felbamate

>  <Catalog Number> (1,190)
S1330

>  <Synonyms> (1,190)
Felbatol

>  <Target> (1,190)
Others

>  <Form> (1,190)
Free Base

>  <URL> (1,190)
http://www.selleckchem.com/products/Felbamate.html

>  <CAS Number> (1,190)
25451-15-4

>  <ALogP> (1,190)
0.984

>  <HBA_Count> (1,190)
4

>  <HBD_Count> (1,190)
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7

>  <Name> (1,190)
Felbamate.cdx

$$$$
Fluvoxamine maleate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,191)
1192

>  <Formula> (1,191)
C19H25F3N2O6

>  <MolWeight> (1,191)
434.4068096

>  <Item Name> (1,191)
Fluvoxamine maleate

>  <Catalog Number> (1,191)
S1336

>  <Synonyms> (1,191)
Luvox

>  <Target> (1,191)
5-HT Receptor

>  <Form> (1,191)
Maleate

>  <URL> (1,191)
http://www.selleckchem.com/products/Fluvoxamine-maleate.html

>  <CAS Number> (1,191)
61718-82-9

>  <ALogP> (1,191)
0.111

>  <HBA_Count> (1,191)
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>  <Name> (1,191)
Fluvoxamine maleate.cdx

$$$$
Oxcarbazepine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,192)
1193

>  <Formula> (1,192)
C15H12N2O2

>  <MolWeight> (1,192)
252.26798

>  <Item Name> (1,192)
Oxcarbazepine

>  <Catalog Number> (1,192)
S1391

>  <Synonyms> (1,192)
Trileptal

>  <Target> (1,192)
Sodium Channel

>  <Form> (1,192)
Free Base

>  <URL> (1,192)
http://www.selleckchem.com/products/Oxcarbazepine.html

>  <CAS Number> (1,192)
28721-07-5

>  <ALogP> (1,192)
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>  <Name> (1,192)
Oxcarbazepine.cdx

$$$$
H-89.cdx
csChFnd80/10191617512D

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>  <Formula> (1,193)
C20H22BrCl2N3O2S

>  <MolWeight> (1,193)
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>  <Item Name> (1,193)
H 89 2HCl

>  <Catalog Number> (1,193)
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>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
S6 Kinase

>  <Form> (1,193)
2HCl

>  <URL> (1,193)
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>  <CAS Number> (1,193)
130964-39-5

>  <ALogP> (1,193)
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>  <Name> (1,193)
H-89.cdx

$$$$
NAQUIVAL (trichlormethiazide).cdx
csChFnd80/10191617512D

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>  <MolWeight> (1,194)
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Trichlormethiazide (Achletin)

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S1667

>  <Synonyms> (1,194)
Achletin, Diu-Hydrin, Triflumen

>  <Target> (1,194)
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>  <Form> (1,194)
Free Base

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http://www.selleckchem.com/products/Trichlormethiazide(Achletin).html

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133-67-5

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NAQUIVAL (trichlormethiazide).cdx

$$$$
PROFENAL (suprofen).cdx
csChFnd80/10191617512D

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Profenal, Topalgic, Suprol

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Free Base

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PROFENAL (suprofen).cdx

$$$$
Pranlukast.cdx
csChFnd80/10191617512D

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1197

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>  <Target> (1,196)
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Free Base

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>  <CAS Number> (1,196)
103177-37-3

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Pranlukast.cdx

$$$$
Oxfendazole.cdx
csChFnd80/10191617512D

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1198

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C15H13N3O3S

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S1830

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Oxfendazole.cdx

$$$$
Tizanidine hydrochloride.cdx
csChFnd80/10191617512D

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>  <Formula> (1,198)
C9H9Cl2N5S

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Tizanidine HCl

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Zanaflex, Sirdalud

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Adrenergic Receptor

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HCl

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Tizanidine hydrochloride.cdx

$$$$
Erythromycin ethylsuccinate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,199)
1200

>  <Formula> (1,199)
C43H75NO16

>  <MolWeight> (1,199)
862.0527

>  <Item Name> (1,199)
Erythromycin Ethylsuccinate

>  <Catalog Number> (1,199)
S4060

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Others

>  <Form> (1,199)
Free Base

>  <URL> (1,199)
http://www.selleckchem.com/products/erythromycin-ethylsuccinate.html

>  <CAS Number> (1,199)
1264-62-6

>  <ALogP> (1,199)
2.591

>  <HBA_Count> (1,199)
12

>  <HBD_Count> (1,199)
2

>  <Num_RotatableBonds> (1,199)
14

>  <Name> (1,199)
Erythromycin ethylsuccinate.cdx

$$$$
Linezolid.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,200)
1201

>  <Formula> (1,200)
C23H23N7O5

>  <MolWeight> (1,200)
477.47262

>  <Item Name> (1,200)
Pralatrexate(Folotyn)

>  <Catalog Number> (1,200)
S1497

>  <Synonyms> (1,200)
Folotyn

>  <Target> (1,200)
DHFR

>  <Form> (1,200)
Free Base

>  <URL> (1,200)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

>  <CAS Number> (1,200)
146464-95-1

>  <ALogP> (1,200)
1.94

>  <HBA_Count> (1,200)
7

>  <HBD_Count> (1,200)
3

>  <Num_RotatableBonds> (1,200)
10

>  <Name> (1,200)
Linezolid.cdx

$$$$
CAVERJECT (alprostadil).cdx
csChFnd80/10191617512D

 25 25  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,201)
1202

>  <Formula> (1,201)
C20H34O5

>  <MolWeight> (1,201)
354.48096

>  <Item Name> (1,201)
Alprostadil(Caverject)

>  <Catalog Number> (1,201)
S1508

>  <Synonyms> (1,201)
Prostaglandin E1, Edex, Muse, Liprostin

>  <Target> (1,201)
Others

>  <Form> (1,201)
Free Base

>  <URL> (1,201)
http://www.selleckchem.com/products/Alprostadil(Caverject).html

>  <CAS Number> (1,201)
745-65-3

>  <ALogP> (1,201)
3.644

>  <HBA_Count> (1,201)
2

>  <HBD_Count> (1,201)
2

>  <Num_RotatableBonds> (1,201)
13

>  <Name> (1,201)
CAVERJECT (alprostadil).cdx

$$$$

csChFnd80/10191617512D

 25 29  0  0  0  0  0  0  0  0999 V2000
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csChFnd80/10191617512D

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>  <Target> (1,203)
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csChFnd80/10191617512D

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,213)
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>  <Formula> (1,213)
C24H21Cl2N3O4S

>  <MolWeight> (1,213)
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>  <Item Name> (1,213)
Fenticonazole nitrate

>  <Catalog Number> (1,213)
S2031

>  <Synonyms> (1,213)
N/A

>  <Target> (1,213)
Others

>  <Form> (1,213)
Nitrate

>  <URL> (1,213)
http://www.selleckchem.com/products/fenticonazole-nitrate.html

>  <CAS Number> (1,213)
73151-29-8

>  <ALogP> (1,213)
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Fenticonazole nitrate.cdx

$$$$
Rebamipide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,214)
1215

>  <Formula> (1,214)
C19H15ClN2O4

>  <MolWeight> (1,214)
370.7864

>  <Item Name> (1,214)
Rebamipide

>  <Catalog Number> (1,214)
S2032

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
Others

>  <Form> (1,214)
Free Base

>  <URL> (1,214)
http://www.selleckchem.com/products/rebamipide.html

>  <CAS Number> (1,214)
90098-04-7

>  <ALogP> (1,214)
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Rebamipide.cdx

$$$$
Bromhexine hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,215)
1216

>  <Formula> (1,215)
C14H21Br2ClN2

>  <MolWeight> (1,215)
412.59094

>  <Item Name> (1,215)
Bromhexine HCl

>  <Catalog Number> (1,215)
S2060

>  <Synonyms> (1,215)
N/A

>  <Target> (1,215)
Others

>  <Form> (1,215)
HCl

>  <URL> (1,215)
http://www.selleckchem.com/products/bromhexine-hydrochloride.html

>  <CAS Number> (1,215)
611-75-6

>  <ALogP> (1,215)
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Bromhexine hydrochloride.cdx

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,216)
1217

>  <Formula> (1,216)
C24H36O5

>  <MolWeight> (1,216)
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>  <Item Name> (1,216)
Lovastatin (Mevacor)

>  <Catalog Number> (1,216)
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>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
HMG-CoA Reductase

>  <Form> (1,216)
Free Base

>  <URL> (1,216)
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>  <CAS Number> (1,216)
75330-75-5

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ADENOSINE (adenosine).cdx

$$$$
Tiopronin.cdx
csChFnd80/10191617512D

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>  <Formula> (1,217)
C5H9NO3S

>  <MolWeight> (1,217)
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>  <Item Name> (1,217)
Tiopronin (Thiola)

>  <Catalog Number> (1,217)
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>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
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>  <Form> (1,217)
Free Base

>  <URL> (1,217)
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>  <CAS Number> (1,217)
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>  <ALogP> (1,217)
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>  <Name> (1,217)
Tiopronin.cdx

$$$$
Balofloxacin.cdx
csChFnd80/10191617512D

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M  END
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>  <Formula> (1,218)
C20H24FN3O4

>  <MolWeight> (1,218)
389.4206632

>  <Item Name> (1,218)
Balofloxacin

>  <Catalog Number> (1,218)
S2064

>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
Others

>  <Form> (1,218)
Free Base

>  <URL> (1,218)
http://www.selleckchem.com/products/balofloxacin.html

>  <CAS Number> (1,218)
127294-70-6

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-0.615

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>  <Name> (1,218)
Balofloxacin.cdx

$$$$
Lafutidine.cdx
csChFnd80/10191617512D

 30 32  0  0  0  0  0  0  0  0999 V2000
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>  <Mol_ID> (1,219)
1220

>  <Formula> (1,219)
C22H29N3O4S

>  <MolWeight> (1,219)
431.54836

>  <Item Name> (1,219)
Lafutidine

>  <Catalog Number> (1,219)
S2065

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
Histamine Receptor

>  <Form> (1,219)
Free Base

>  <URL> (1,219)
http://www.selleckchem.com/products/lafutidine.html

>  <CAS Number> (1,219)
118288-08-7

>  <ALogP> (1,219)
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>  <HBA_Count> (1,219)
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>  <HBD_Count> (1,219)
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>  <Num_RotatableBonds> (1,219)
11

>  <Name> (1,219)
Lafutidine.cdx

$$$$
Moxonidine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,220)
1221

>  <Formula> (1,220)
C9H12ClN5O

>  <MolWeight> (1,220)
241.67748

>  <Item Name> (1,220)
Moxonidine

>  <Catalog Number> (1,220)
S2066

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
Others

>  <Form> (1,220)
Free Base

>  <URL> (1,220)
http://www.selleckchem.com/products/moxonidine.html

>  <CAS Number> (1,220)
75438-57-2

>  <ALogP> (1,220)
0.598

>  <HBA_Count> (1,220)
4

>  <HBD_Count> (1,220)
2

>  <Num_RotatableBonds> (1,220)
3

>  <Name> (1,220)
Moxonidine.cdx

$$$$
Argatroban.cdx
csChFnd80/10191617512D

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>  <Formula> (1,221)
C23H36N6O5S

>  <MolWeight> (1,221)
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>  <Item Name> (1,221)
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>  <Catalog Number> (1,221)
S2069

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
Others

>  <Form> (1,221)
Free Base

>  <URL> (1,221)
http://www.selleckchem.com/products/argatroban.html

>  <CAS Number> (1,221)
74863-84-6

>  <ALogP> (1,221)
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>  <HBA_Count> (1,221)
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>  <Name> (1,221)
Argatroban.cdx

$$$$
Mecarbinate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,222)
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>  <Formula> (1,222)
C13H15NO3

>  <MolWeight> (1,222)
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>  <Item Name> (1,222)
Mecarbinate

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S2074

>  <Synonyms> (1,222)
N/A

>  <Target> (1,222)
Others

>  <Form> (1,222)
Free Base

>  <URL> (1,222)
http://www.selleckchem.com/products/mecarbinate.html

>  <CAS Number> (1,222)
15574-49-9

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Mecarbinate.cdx

$$$$
Rosiglitazone hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,223)
1224

>  <Formula> (1,223)
C18H20ClN3O3S

>  <MolWeight> (1,223)
393.8877

>  <Item Name> (1,223)
Rosiglitazone HCl

>  <Catalog Number> (1,223)
S2075

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
PPAR

>  <Form> (1,223)
HCl

>  <URL> (1,223)
http://www.selleckchem.com/products/rosiglitazone-hydrochloride.html

>  <CAS Number> (1,223)
302543-62-0

>  <ALogP> (1,223)
3.65

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>  <Name> (1,223)
Rosiglitazone hydrochloride.cdx

$$$$
Atorvastatin calcium.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,224)
1225

>  <Formula> (1,224)
C66H68CaF2N4O10

>  <MolWeight> (1,224)
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>  <Item Name> (1,224)
Atorvastatin calcium (Lipitor)

>  <Catalog Number> (1,224)
S2077

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
HMG-CoA Reductase

>  <Form> (1,224)
Calcium

>  <URL> (1,224)
http://www.selleckchem.com/products/atorvastatin-calcium-lipitor.html

>  <CAS Number> (1,224)
134523-03-8

>  <ALogP> (1,224)
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>  <Name> (1,224)
Atorvastatin calcium.cdx

$$$$
Famotidine.cdx
csChFnd80/10191617512D

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Famotidine (Pepcid)

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>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
Histamine Receptor

>  <Form> (1,225)
Free Base

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>  <CAS Number> (1,225)
76824-35-6

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Famotidine.cdx

$$$$
Moexipril hydrochloride.cdx
csChFnd80/10191617512D

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C27H35ClN2O7

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>  <Item Name> (1,226)
Moexipril HCl

>  <Catalog Number> (1,226)
S2079

>  <Synonyms> (1,226)
N/A

>  <Target> (1,226)
RAAS

>  <Form> (1,226)
HCl

>  <URL> (1,226)
http://www.selleckchem.com/products/moexipril-hydrochloride.html

>  <CAS Number> (1,226)
82586-52-5

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Moexipril hydrochloride.cdx

$$$$
Cleviprex.cdx
csChFnd80/10191617512D

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>  <Formula> (1,227)
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Cleviprex (Clevidipine)

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Calcium Channel

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Cleviprex.cdx

$$$$
Adiphenine hydrochloride.cdx
csChFnd80/10191617512D

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>  <Formula> (1,228)
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>  <Item Name> (1,228)
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S2082

>  <Synonyms> (1,228)
N/A

>  <Target> (1,228)
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HCl

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Adiphenine hydrochloride.cdx

$$$$
Rivastigmine tartrate.cdx
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Rivastigmine tartrate (Exelon)

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N/A

>  <Target> (1,229)
AChR

>  <Form> (1,229)
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>  <URL> (1,229)
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129101-54-8

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Rivastigmine tartrate.cdx

$$$$
Dexmedetomidine hydrochloride.cdx
csChFnd80/10191617512D

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C13H17ClN2

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Dexmedetomidine HCl (Precedex)

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N/A

>  <Target> (1,230)
Androgen Receptor

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HCl

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http://www.selleckchem.com/products/dexmedetomidine-hcl-precedex.html

>  <CAS Number> (1,230)
145108-58-3

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Dexmedetomidine hydrochloride.cdx

$$$$
Ambrisentan.cdx
csChFnd80/10191617512D

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1232

>  <Formula> (1,231)
C22H22N2O4

>  <MolWeight> (1,231)
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>  <Item Name> (1,231)
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>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
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Free Base

>  <URL> (1,231)
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$$$$
Bexarotene.cdx
csChFnd80/10191617512D

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>  <Item Name> (1,232)
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>  <Target> (1,232)
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>  <URL> (1,232)
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Bexarotene.cdx

$$$$
Temocapril hydrochloride.cdx
csChFnd80/10191617512D

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C23H29ClN2O5S2

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>  <Item Name> (1,233)
Temocapril HCl

>  <Catalog Number> (1,233)
S2099

>  <Synonyms> (1,233)
N/A

>  <Target> (1,233)
RAAS

>  <Form> (1,233)
HCl

>  <URL> (1,233)
http://www.selleckchem.com/products/temocapril-hcl.html

>  <CAS Number> (1,233)
110221-44-8

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Temocapril hydrochloride.cdx

$$$$
Gabexate mesylate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,234)
1235

>  <Formula> (1,234)
C17H27N3O7S

>  <MolWeight> (1,234)
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>  <Item Name> (1,234)
Gabexate mesylate

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S2101

>  <Synonyms> (1,234)
N/A

>  <Target> (1,234)
Proteasome

>  <Form> (1,234)
Mesylate

>  <URL> (1,234)
http://www.selleckchem.com/products/gabexate-mesylate.html

>  <CAS Number> (1,234)
56974-61-9

>  <ALogP> (1,234)
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Gabexate mesylate.cdx

$$$$
Rasagiline mesylate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,235)
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>  <Formula> (1,235)
C13H17NO3S

>  <MolWeight> (1,235)
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>  <Item Name> (1,235)
Rasagiline mesylate

>  <Catalog Number> (1,235)
S2102

>  <Synonyms> (1,235)
N/A

>  <Target> (1,235)
MAO

>  <Form> (1,235)
Mesylate

>  <URL> (1,235)
http://www.selleckchem.com/products/rasagiline-mesylate.html

>  <CAS Number> (1,235)
161735-79-1

>  <ALogP> (1,235)
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>  <Name> (1,235)
Rasagiline mesylate.cdx

$$$$
Flunixin meglumine.cdx
csChFnd80/10191617512D

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1237

>  <Formula> (1,236)
C21H28F3N3O7

>  <MolWeight> (1,236)
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>  <Item Name> (1,236)
Flunixin meglumin

>  <Catalog Number> (1,236)
S2108

>  <Synonyms> (1,236)
N/A

>  <Target> (1,236)
COX

>  <Form> (1,236)
Meglumin

>  <URL> (1,236)
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>  <CAS Number> (1,236)
42461-84-7

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Flunixin meglumine.cdx

$$$$
Imidapril.cdx
csChFnd80/10191617512D

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>  <Formula> (1,237)
C20H27N3O6

>  <MolWeight> (1,237)
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>  <Item Name> (1,237)
Imidapril (Tanatril)

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>  <Synonyms> (1,237)
N/A

>  <Target> (1,237)
RAAS

>  <Form> (1,237)
Free Base

>  <URL> (1,237)
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>  <CAS Number> (1,237)
89371-37-9

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Imidapril.cdx

$$$$
Dronedarone hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,238)
1239

>  <Formula> (1,238)
C31H45ClN2O5S

>  <MolWeight> (1,238)
593.2174

>  <Item Name> (1,238)
Dronedarone HCl (Multaq)

>  <Catalog Number> (1,238)
S2114

>  <Synonyms> (1,238)
N/A

>  <Target> (1,238)
Others

>  <Form> (1,238)
HCl

>  <URL> (1,238)
http://www.selleckchem.com/products/dronedarone-hcl-multaq.html

>  <CAS Number> (1,238)
141625-93-6

>  <ALogP> (1,238)
7.397

>  <HBA_Count> (1,238)
5

>  <HBD_Count> (1,238)
1

>  <Num_RotatableBonds> (1,238)
18

>  <Name> (1,238)
Dronedarone hydrochloride.cdx

$$$$
Conivaptan hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,239)
1240

>  <Formula> (1,239)
C32H27ClN4O2

>  <MolWeight> (1,239)
535.03538

>  <Item Name> (1,239)
Conivaptan HCl (Vaprisol)

>  <Catalog Number> (1,239)
S2116

>  <Synonyms> (1,239)
N/A

>  <Target> (1,239)
Others

>  <Form> (1,239)
HCl

>  <URL> (1,239)
http://www.selleckchem.com/products/conivaptan-hcl-vaprisol.html

>  <CAS Number> (1,239)
168626-94-6

>  <ALogP> (1,239)
5.68

>  <HBA_Count> (1,239)
3

>  <HBD_Count> (1,239)
2

>  <Num_RotatableBonds> (1,239)
4

>  <Name> (1,239)
Conivaptan hydrochloride.cdx

$$$$

csChFnd80/10191617512D

 60 59  0  0  0  0  0  0  0  0999 V2000
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C44H76N4O10S2

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Ibutilide fumarate

>  <Catalog Number> (1,240)
S2118

>  <Synonyms> (1,240)
N/A

>  <Target> (1,240)
Sodium Channel

>  <Form> (1,240)
Fumarate

>  <URL> (1,240)
http://www.selleckchem.com/products/ibutilide-fumarate.html

>  <CAS Number> (1,240)
122647-32-9

>  <ALogP> (1,240)
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30

$$$$
LORELCO (probucol).cdx
csChFnd80/10191617512D

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1242

>  <Formula> (1,241)
C31H48O2S2

>  <MolWeight> (1,241)
516.84162

>  <Item Name> (1,241)
Probucol

>  <Catalog Number> (1,241)
S2119

>  <Synonyms> (1,241)
N/A

>  <Target> (1,241)
Others

>  <Form> (1,241)
Free Base

>  <URL> (1,241)
http://www.selleckchem.com/products/probucol.html

>  <CAS Number> (1,241)
23288-49-5

>  <ALogP> (1,241)
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LORELCO (probucol).cdx

$$$$
Arbidol hydrochloride.cdx
csChFnd80/10191617512D

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>  <Formula> (1,242)
C22H26BrClN2O3S

>  <MolWeight> (1,242)
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>  <Item Name> (1,242)
Arbidol HCl

>  <Catalog Number> (1,242)
S2120

>  <Synonyms> (1,242)
N/A

>  <Target> (1,242)
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>  <Form> (1,242)
HCl

>  <URL> (1,242)
http://www.selleckchem.com/products/Arbidol-hcl.html

>  <CAS Number> (1,242)
131707-23-8

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Arbidol hydrochloride.cdx

$$$$
Licofelone.cdx
csChFnd80/10191617512D

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>  <Formula> (1,243)
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>  <MolWeight> (1,243)
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>  <Item Name> (1,243)
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>  <Synonyms> (1,243)
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>  <Target> (1,243)
COX

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>  <URL> (1,243)
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Licofelone.cdx

$$$$
Levosimendan.cdx
csChFnd80/10191617512D

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Levosimendan.cdx

$$$$
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Flucort-N

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$$$$
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csChFnd80/10191617512D

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C18H23Cl2NO

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Androgen Receptor

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HCl

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Phenoxybenzamine hydrochloride.cdx

$$$$
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csChFnd80/10191617512D

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Propafenone (Rytmonorm)

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Propafenone.cdx

$$$$
Roxithromycin.cdx
csChFnd80/10191617512D

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Roxithromycin (Roxl-150)

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Roxl-150, Roxo, Surlid, Rulide, Biaxsig, Roxar, Roximycin, Roxomycin, Tirabicin, Coroxin

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>  <Form> (1,248)
Free Base

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Roxithromycin.cdx

$$$$
Tenoxicam.cdx
csChFnd80/10191617512D

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>  <Formula> (1,249)
C13H11N3O4S2

>  <MolWeight> (1,249)
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Tenoxicam(Mobiflex)

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S2512

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Mobiflex

>  <Target> (1,249)
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>  <Form> (1,249)
Free Base

>  <URL> (1,249)
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59804-37-4

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Tenoxicam.cdx

$$$$
Sulbactam sodium.cdx
csChFnd80/10191617512D

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>  <Formula> (1,250)
C8H10NNaO5S

>  <MolWeight> (1,250)
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>  <Item Name> (1,250)
Sulbactam sodium (Unasyn)

>  <Catalog Number> (1,250)
S2551

>  <Synonyms> (1,250)
N/A

>  <Target> (1,250)
Others

>  <Form> (1,250)
Sodium

>  <URL> (1,250)
http://www.selleckchem.com/products/sulbactam-sodium-unasyn.html

>  <CAS Number> (1,250)
69388-84-7

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Sulbactam sodium.cdx

$$$$
Xylometazoline hydrochloride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,251)
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>  <Formula> (1,251)
C16H25ClN2

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Xylometazoline HCl

>  <Catalog Number> (1,251)
S2576

>  <Synonyms> (1,251)
N/A

>  <Target> (1,251)
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HCl

>  <URL> (1,251)
http://www.selleckchem.com/products/xylometazoline-hcl.html

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Xylometazoline hydrochloride.cdx

$$$$
ARC029(Nilvadipine).cdx
csChFnd80/10191617512D

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>  <Formula> (1,252)
C19H19N3O6

>  <MolWeight> (1,252)
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>  <Item Name> (1,252)
Nilvadipine (ARC029)

>  <Catalog Number> (1,252)
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>  <Synonyms> (1,252)
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>  <Target> (1,252)
Calcium Channel

>  <Form> (1,252)
Free Base

>  <URL> (1,252)
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>  <CAS Number> (1,252)
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ARC029(Nilvadipine).cdx

$$$$
Carbazochrome sodium sulfonate.cdx
csChFnd80/10191617512D

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>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
Others

>  <Form> (1,257)
Free Base

>  <URL> (1,257)
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26787-78-0

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amoxicillin.cdx

$$$$
aspirin.cdx
csChFnd80/10191617512D

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N/A

>  <Target> (1,258)
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Free Base

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50-78-2

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aspirin.cdx

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csChFnd80/10191617512D

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Niflumic acid

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N/A

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GABA Receptor

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Free Base

>  <URL> (1,259)
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Niflumic acid.cdx

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/10191617512D

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SMI-4a

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Pim

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pim inhibitor I(SMI-4a).cdx

$$$$
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csChFnd80/10191617512D

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Methyltransferase

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HCl

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BIX01294 3HCl.cdx

$$$$
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PREZISTA (darunavir ethanolate).cdx

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/10191617512D

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$$$$
S.A.S.-500 (sulfasalazine).cdx
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>  <Synonyms> (1,269)
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>  <Target> (1,269)
CETP

>  <Form> (1,269)
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>  <URL> (1,269)
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>  <CAS Number> (1,269)
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BAY 11-7082.cdx
csChFnd80/10191617512D

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 12 14  3  0  0  0  0
M  END
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>  <Formula> (1,270)
C10H9NO2S

>  <MolWeight> (1,270)
207.24896

>  <Item Name> (1,270)
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>  <Catalog Number> (1,270)
S2913

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
I¦ÊB/IKK

>  <Form> (1,270)
Free Base

>  <URL> (1,270)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

>  <CAS Number> (1,270)
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>  <ALogP> (1,270)
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>  <HBA_Count> (1,270)
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>  <HBD_Count> (1,270)
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>  <Num_RotatableBonds> (1,270)
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>  <Name> (1,270)
BAY 11-7082.cdx

$$$$
Apoptosis Activator II.cdx
csChFnd80/10191617512D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3315    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2604    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6127    3.0455    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  2  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 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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 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
1272

>  <Formula> (1,271)
C15H9Cl2NO2

>  <MolWeight> (1,271)
306.14346

>  <Item Name> (1,271)
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>  <Catalog Number> (1,271)
S2927

>  <Synonyms> (1,271)
N/A

>  <Target> (1,271)
Caspase

>  <Form> (1,271)
Free Base

>  <URL> (1,271)
http://www.selleckchem.com/products/apoptosis-activator-2.html

>  <CAS Number> (1,271)
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>  <ALogP> (1,271)
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>  <HBA_Count> (1,271)
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>  <HBD_Count> (1,271)
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>  <Num_RotatableBonds> (1,271)
2

>  <Name> (1,271)
Apoptosis Activator II.cdx

$$$$
GNF-2.cdx
csChFnd80/10191617512D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830    6.0538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    5.5389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912    4.1438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
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  5  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  2  0  0  0  0
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 24 27  1  0  0  0  0
M  END
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>  <Formula> (1,272)
C18H13F3N4O2

>  <MolWeight> (1,272)
374.3166296

>  <Item Name> (1,272)
GNF-2

>  <Catalog Number> (1,272)
S2899

>  <Synonyms> (1,272)
N/A

>  <Target> (1,272)
Bcr-Abl

>  <Form> (1,272)
Free Base

>  <URL> (1,272)
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>  <CAS Number> (1,272)
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>  <ALogP> (1,272)
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>  <HBA_Count> (1,272)
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>  <HBD_Count> (1,272)
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>  <Num_RotatableBonds> (1,272)
6

>  <Name> (1,272)
GNF-2.cdx

$$$$
PQ 401.cdx
csChFnd80/10191617512D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 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> (1,273)
1274

>  <Formula> (1,273)
C18H16ClN3O2

>  <MolWeight> (1,273)
341.79154

>  <Item Name> (1,273)
PQ 401

>  <Catalog Number> (1,273)
S8003

>  <Synonyms> (1,273)
N/A

>  <Target> (1,273)
IGF-1R

>  <Form> (1,273)
Free Base

>  <URL> (1,273)
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>  <CAS Number> (1,273)
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>  <ALogP> (1,273)
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>  <HBA_Count> (1,273)
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>  <HBD_Count> (1,273)
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>  <Name> (1,273)
PQ 401.cdx

$$$$
Tenovin-1.cdx
csChFnd80/10191617512D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   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
    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
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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csChFnd80/10191617512D

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p53

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HBr

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CGS-21680 hydrochloride.cdx
csChFnd80/10191617512D

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CGS 21680 HCl

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>  <Target> (1,276)
5-alpha Reductase

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$$$$
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csChFnd80/10191617512D

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Estrogen/progestogen Receptor

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$$$$
Cathepsin Inhibitor 1.cdx
csChFnd80/10191617512D

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>  <Target> (1,278)
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csChFnd80/10191617512D

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csChFnd80/10191617512D

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ZAGAM (sparfloxacin).cdx

$$$$
Tolnaftate.cdx
csChFnd80/10191617512D

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$$$$
Ozagrel hydrochloride.cdx
csChFnd80/10191617512D

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C13H13ClN2O2

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HCl

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Ozagrel hydrochloride.cdx

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csChFnd80/10191617512D

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AG 18.cdx
csChFnd80/10191617512D

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M  END
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C18H33ClN2O5S

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Clindamycin

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S2830

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N/A

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Others

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Free Base

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18323-44-9

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Clindamycin.cdx

$$$$
PF-04171426.cdx
csChFnd80/10191617512D

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C15H24N4O4

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UK 383367

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UK-383367

>  <Target> (1,304)
Procollagen C Proteinase

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Free Base

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http://www.selleckchem.com/products/uk-383367.html

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348622-88-8

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PF-04171426.cdx

$$$$
PF-05208749.cdx
csChFnd80/10191617512D

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>  <Formula> (1,305)
C30H35ClN2O3

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Bazedoxifene HCl

>  <Catalog Number> (1,305)
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>  <Synonyms> (1,305)
PF-05208749 HCl

>  <Target> (1,305)
Estrogen/progestin receptor

>  <Form> (1,305)
Free Base

>  <URL> (1,305)
http://www.selleckchem.com/products/bazedoxifene-hcl.html

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PF-05208749.cdx

$$$$
PF-06405761.cdx
csChFnd80/10191617512D

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PF-06405761.cdx

$$$$
SL327.cdx
csChFnd80/10191617512D

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MEK

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SL327.cdx

$$$$
acebutolol hydrochloride.cdx
csChFnd80/10191617512D

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Acebutolol HCl

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>  <Target> (1,308)
Adrenergic Receptor

>  <Form> (1,308)
HCl

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>  <CAS Number> (1,308)
34381-68-5

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acebutolol hydrochloride.cdx

$$$$
Ampiroxicam.cdx
csChFnd80/10191617512D

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>  <Synonyms> (1,309)
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>  <Target> (1,309)
COX

>  <Form> (1,309)
Free Base

>  <URL> (1,309)
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>  <CAS Number> (1,309)
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Ampiroxicam.cdx

$$$$
Lithocholic acid.cdx
csChFnd80/10191617512D

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>  <Formula> (1,310)
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N/A

>  <Target> (1,310)
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>  <Form> (1,310)
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>  <URL> (1,310)
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Lithocholic acid.cdx

$$$$
Mirabegron.cdx
csChFnd80/10191617512D

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>  <Target> (1,311)
Adrenergic Receptor

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>  <URL> (1,311)
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$$$$
NSC23766.cdx
csChFnd80/10191617512D

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>  <Formula> (1,322)
C18H13NNa2O8S2

>  <MolWeight> (1,322)
481.40726

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Sodium Picosulfate

>  <Catalog Number> (1,322)
S4020

>  <Synonyms> (1,322)
Sodium Picosulphate

>  <Target> (1,322)
Others

>  <Form> (1,322)
Sodium Salt

>  <URL> (1,322)
http://www.selleckchem.com/products/sodium-picosulfate.html

>  <CAS Number> (1,322)
10040-45-6

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$$$$
Tolcapone.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,323)
1324

>  <Formula> (1,323)
C14H11NO5

>  <MolWeight> (1,323)
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>  <Item Name> (1,323)
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S4021

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
Transferase

>  <Form> (1,323)
Free Base

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>  <CAS Number> (1,323)
134308-13-7

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Tolcapone.cdx

$$$$
JNK-IN-8.cdx
csChFnd80/10191617512D

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JNK-IN-8.cdx

$$$$
methazolamide.cdx
csChFnd80/10191617512D

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Carbonic Anhydrase

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methazolamide.cdx

$$$$
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csChFnd80/10191617512D

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NF-¦ÊB

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M  END
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C17H18Cl3N

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Sertraline HCl

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5-HT Receptor

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HCl

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sertraline hydrochloride.cdx

$$$$
ABT-199.cdx
csChFnd80/10191617512D

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C45H50ClN7O7S

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Venetoclax (ABT-199, GDC-0199)

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Bcl-2

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ABT-199.cdx

$$$$
Birinapant (TL32711).cdx
csChFnd80/10191617512D

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Caspase

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Birinapant (TL32711).cdx

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/10191617512D

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ropivacaine hydrochloride.cdx

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M  END
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Empagliflozin (BI10773)

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SGLT

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$$$$
Nafcillin sodium monohydrate.cdx
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>  <Target> (1,346)
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>  <Form> (1,346)
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$$$$
norethindrone.cdx
csChFnd80/10191617512D

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>  <Formula> (1,347)
C20H26O2

>  <MolWeight> (1,347)
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>  <Item Name> (1,347)
Norethindrone (Norethisterone)

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>  <Target> (1,347)
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norethindrone.cdx

$$$$
olsalazine sodium.cdx
csChFnd80/10191617512D

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>  <Formula> (1,348)
C14H8N2Na2O6

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Olsalazine Sodium

>  <Catalog Number> (1,348)
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>  <Synonyms> (1,348)
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>  <Target> (1,348)
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>  <Form> (1,348)
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olsalazine sodium.cdx

$$$$
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csChFnd80/10191617512D

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>  <Formula> (1,349)
C13H17ClN2

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Tetrahydrozoline HCl

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>  <Target> (1,349)
Adrenergic Receptor

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Free Base

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$$$$
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csChFnd80/10191617512D

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   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  9  2  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  5 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  2  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 29  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
1351

>  <Formula> (1,350)
C18H14F3N3O4S

>  <MolWeight> (1,350)
425.3816696

>  <Item Name> (1,350)
Toltrazuril

>  <Catalog Number> (1,350)
S4044

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
Others

>  <Form> (1,350)
Free Base

>  <URL> (1,350)
http://www.selleckchem.com/products/toltrazuril.html

>  <CAS Number> (1,350)
69004-03-1

>  <ALogP> (1,350)
6.052

>  <HBA_Count> (1,350)
4

>  <HBD_Count> (1,350)
1

>  <Num_RotatableBonds> (1,350)
5

>  <Name> (1,350)
Toltrazuril.cdx

$$$$
Pentamidine hcl.cdx
csChFnd80/10191617512D

 27 26  0  0  0  0  0  0  0  0999 V2000
   22.5386    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3261    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5386    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7510    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3261    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9634    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7510    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1137    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9012    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6888    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4764    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8391    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6266    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2018    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5644    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   19.1227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.1227    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
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,351)
1352

>  <Formula> (1,351)
C19H26Cl2N4O2

>  <MolWeight> (1,351)
413.34134

>  <Item Name> (1,351)
Pentamidine HCl

>  <Catalog Number> (1,351)
S4007

>  <Synonyms> (1,351)
N/A

>  <Target> (1,351)
Others

>  <Form> (1,351)
HCl

>  <URL> (1,351)
http://www.selleckchem.com/products/pentamidine.html

>  <CAS Number> (1,351)
50357-45-4

>  <ALogP> (1,351)
3.422

>  <HBA_Count> (1,351)
2

>  <HBD_Count> (1,351)
2

>  <Num_RotatableBonds> (1,351)
10

>  <Name> (1,351)
Pentamidine hcl.cdx

$$$$
Dibucaine HCL.cdx
csChFnd80/10191617512D

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.4324    5.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    4.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572    5.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6335    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2086    7.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    5.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    2.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0583    7.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    7.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    4.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    2.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    7.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7069    5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    3.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  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
 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
 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> (1,352)
1353

>  <Formula> (1,352)
C20H30ClN3O2

>  <MolWeight> (1,352)
379.9241

>  <Item Name> (1,352)
Dibucaine (Cinchocaine) HCl

>  <Catalog Number> (1,352)
S4038

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
Sodium Channel

>  <Form> (1,352)
Free Base

>  <URL> (1,352)
http://www.selleckchem.com/products/dibucaine-cinchocaine-hcl.html

>  <CAS Number> (1,352)
61-12-1

>  <ALogP> (1,352)
4.294

>  <HBA_Count> (1,352)
3

>  <HBD_Count> (1,352)
1

>  <Num_RotatableBonds> (1,352)
10

>  <Name> (1,352)
Dibucaine HCL.cdx

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/10191617512D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3434    6.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    5.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    5.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    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
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  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
 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> (1,353)
1354

>  <Formula> (1,353)
C21H27NO4S

>  <MolWeight> (1,353)
389.50838

>  <Item Name> (1,353)
Diphemanil Methylsulfate

>  <Catalog Number> (1,353)
S4034

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
AChR

>  <Form> (1,353)
Methylsulfate

>  <URL> (1,353)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

>  <CAS Number> (1,353)
62-97-5

>  <ALogP> (1,353)
0.038

>  <HBA_Count> (1,353)
1

>  <HBD_Count> (1,353)
0

>  <Num_RotatableBonds> (1,353)
3

>  <Name> (1,353)
Diphemanil methylsulfate.cdx

$$$$
Doxapram HCl.cdx
csChFnd80/10191617512D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.2658    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    2.8126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.4960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1963    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    5.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    4.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6313    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577    5.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    5.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6334    4.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2127    7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    6.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7366    5.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3114    7.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    7.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8693    6.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Formula> (1,354)
C24H33ClN2O3

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Doxapram HCl

>  <Catalog Number> (1,354)
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>  <Synonyms> (1,354)
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>  <Target> (1,354)
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HCl

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7081-53-0

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Doxapram HCl.cdx

$$$$
Vitamin D2.cdx
csChFnd80/10191617512D

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1356

>  <Formula> (1,355)
C28H44O

>  <MolWeight> (1,355)
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>  <Item Name> (1,355)
Vitamin D2 (Ergocalciferol)

>  <Catalog Number> (1,355)
S4035

>  <Synonyms> (1,355)
N/A

>  <Target> (1,355)
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>  <Form> (1,355)
Free Base

>  <URL> (1,355)
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Vitamin D2.cdx

$$$$
(+)-JQ1.cdx
csChFnd80/10191617512D

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1357

>  <Formula> (1,356)
C23H25ClN4O2S

>  <MolWeight> (1,356)
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(+)-JQ1

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>  <Target> (1,356)
BET

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(+)-JQ1.cdx

$$$$
Desvenlafaxine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,357)
1358

>  <Formula> (1,357)
C16H25NO2

>  <MolWeight> (1,357)
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>  <Item Name> (1,357)
Desvenlafaxine

>  <Catalog Number> (1,357)
S4113

>  <Synonyms> (1,357)
O-desmethylvenlafaxine

>  <Target> (1,357)
5-HT Receptor

>  <Form> (1,357)
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>  <URL> (1,357)
http://www.selleckchem.com/products/desvenlafaxine.html

>  <CAS Number> (1,357)
93413-62-8

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Desvenlafaxine.cdx

$$$$
Desvenlafaxine succinate.cdx
csChFnd80/10191617512D

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M  END
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>  <Formula> (1,358)
C20H31NO6

>  <MolWeight> (1,358)
381.46324

>  <Item Name> (1,358)
Desvenlafaxine Succinate

>  <Catalog Number> (1,358)
S4112

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
5-HT Receptor

>  <Form> (1,358)
Succinate

>  <URL> (1,358)
http://www.selleckchem.com/products/desvenlafaxine-succinate.html

>  <CAS Number> (1,358)
386750-22-7

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Desvenlafaxine succinate.cdx

$$$$
Dicloxacillin sodium.cdx
csChFnd80/10191617512D

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1360

>  <Formula> (1,359)
C19H18Cl2N3NaO6S

>  <MolWeight> (1,359)
510.32349

>  <Item Name> (1,359)
Dicloxacillin Sodium

>  <Catalog Number> (1,359)
S4111

>  <Synonyms> (1,359)
Diclocil

>  <Target> (1,359)
Others

>  <Form> (1,359)
Sodium Salt

>  <URL> (1,359)
http://www.selleckchem.com/products/dicloxacillin-sodium.html

>  <CAS Number> (1,359)
13412-64-1

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Dicloxacillin sodium.cdx

$$$$
Estradiol benzoate.cdx
csChFnd80/10191617512D

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1361

>  <Formula> (1,360)
C25H28O3

>  <MolWeight> (1,360)
376.48802

>  <Item Name> (1,360)
Estradiol Benzoate

>  <Catalog Number> (1,360)
S4110

>  <Synonyms> (1,360)
N/A

>  <Target> (1,360)
Others

>  <Form> (1,360)
Free Base

>  <URL> (1,360)
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>  <Name> (1,360)
Estradiol benzoate.cdx

$$$$
lorcaserin hydrochloride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,361)
1362

>  <Formula> (1,361)
C11H15Cl2N

>  <MolWeight> (1,361)
232.1495

>  <Item Name> (1,361)
Lorcaserin HCl

>  <Catalog Number> (1,361)
S4109

>  <Synonyms> (1,361)
APD-356

>  <Target> (1,361)
5-HT Receptor

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HCl

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http://www.selleckchem.com/products/lorcaserin-hcl.html

>  <CAS Number> (1,361)
846589-98-8

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lorcaserin hydrochloride.cdx

$$$$
GSK J4 HCL.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,362)
1363

>  <Formula> (1,362)
C24H28ClN5O2

>  <MolWeight> (1,362)
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GSK J4 HCl

>  <Catalog Number> (1,362)
S7070

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
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GSK J4 HCL.cdx

$$$$
STATTIC.cdx
csChFnd80/10191617512D

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M  END
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>  <Formula> (1,367)
C7H6NNaO3

>  <MolWeight> (1,367)
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>  <Item Name> (1,367)
Aminosalicylate Sodium

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S4073

>  <Synonyms> (1,367)
PAS Sodium

>  <Target> (1,367)
NF-¦ÊB

>  <Form> (1,367)
Sodium

>  <URL> (1,367)
http://www.selleckchem.com/products/aminosalicylate-sodium.html

>  <CAS Number> (1,367)
133-10-8

>  <ALogP> (1,367)
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>  <Name> (1,367)
Aminosalicylate sodium.cdx

$$$$

csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,368)
1369

>  <Formula> (1,368)
C16H14N2O3S

>  <MolWeight> (1,368)
314.35896

>  <Item Name> (1,368)
Valdecoxib

>  <Catalog Number> (1,368)
S4049

>  <Synonyms> (1,368)
SC-65872, YM-974

>  <Target> (1,368)
COX

>  <Form> (1,368)
Free Base

>  <URL> (1,368)
http://www.selleckchem.com/products/valdecoxib.html

>  <CAS Number> (1,368)
181695-72-7

>  <ALogP> (1,368)
2.6

>  <HBA_Count> (1,368)
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>  <HBD_Count> (1,368)
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3

$$$$
Bisacodyl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,369)
1370

>  <Formula> (1,369)
C22H19NO4

>  <MolWeight> (1,369)
361.39056

>  <Item Name> (1,369)
Bisacodyl

>  <Catalog Number> (1,369)
S4047

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
Others

>  <Form> (1,369)
Free Base

>  <URL> (1,369)
http://www.selleckchem.com/products/bisacodyl.html

>  <CAS Number> (1,369)
30652-11-0

>  <ALogP> (1,369)
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>  <HBD_Count> (1,369)
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>  <Name> (1,369)
Bisacodyl.cdx

$$$$
Carbimazole.cdx
csChFnd80/10191617512D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,370)
1371

>  <Formula> (1,370)
C7H10N2O2S

>  <MolWeight> (1,370)
186.2315

>  <Item Name> (1,370)
Carbimazole

>  <Catalog Number> (1,370)
S4048

>  <Synonyms> (1,370)
N/A

>  <Target> (1,370)
Others

>  <Form> (1,370)
Free Base

>  <URL> (1,370)
http://www.selleckchem.com/products/carbimazole.html

>  <CAS Number> (1,370)
22232-54-8

>  <ALogP> (1,370)
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>  <HBA_Count> (1,370)
2

>  <HBD_Count> (1,370)
0

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>  <Name> (1,370)
Carbimazole.cdx

$$$$
Decamethonium bromide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,371)
1372

>  <Formula> (1,371)
C16H38Br2N2

>  <MolWeight> (1,371)
418.29432

>  <Item Name> (1,371)
Decamethonium Bromide

>  <Catalog Number> (1,371)
S4072

>  <Synonyms> (1,371)
Syncurine

>  <Target> (1,371)
AChR

>  <Form> (1,371)
Bromide

>  <URL> (1,371)
http://www.selleckchem.com/products/decamethonium-bromide.html

>  <CAS Number> (1,371)
541-22-0

>  <ALogP> (1,371)
-3.707

>  <HBA_Count> (1,371)
0

>  <HBD_Count> (1,371)
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>  <Name> (1,371)
Decamethonium bromide.cdx

$$$$
Estradiol cypionate.cdx
csChFnd80/10191617512D

 32 36  0  0  0  0  0  0  0  0999 V2000
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M  END
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>  <Formula> (1,372)
C26H36O3

>  <MolWeight> (1,372)
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>  <Item Name> (1,372)
Estradiol Cypionate

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S4046

>  <Synonyms> (1,372)
N/A

>  <Target> (1,372)
Estrogen/progestogen Receptor

>  <Form> (1,372)
Free Base

>  <URL> (1,372)
http://www.selleckchem.com/products/estradiol-cypionate.html

>  <CAS Number> (1,372)
313-06-4

>  <ALogP> (1,372)
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Estradiol cypionate.cdx

$$$$
Griseofulvin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,373)
1374

>  <Formula> (1,373)
C17H17ClO6

>  <MolWeight> (1,373)
352.76628

>  <Item Name> (1,373)
Griseofulvin

>  <Catalog Number> (1,373)
S4071

>  <Synonyms> (1,373)
N/A

>  <Target> (1,373)
Microtubule Associated

>  <Form> (1,373)
Free Base

>  <URL> (1,373)
http://www.selleckchem.com/products/griseofulvin.html

>  <CAS Number> (1,373)
126-07-8

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>  <Name> (1,373)
Griseofulvin.cdx

$$$$
Guanidine HCl.cdx
csChFnd80/10191617512D

  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
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M  END
>  <Mol_ID> (1,374)
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>  <Formula> (1,374)
CH6ClN3

>  <MolWeight> (1,374)
95.53144

>  <Item Name> (1,374)
Guanidine (Aminoformamidine) HCl

>  <Catalog Number> (1,374)
S4070

>  <Synonyms> (1,374)
N/A

>  <Target> (1,374)
Others

>  <Form> (1,374)
HCl

>  <URL> (1,374)
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>  <CAS Number> (1,374)
50-01-1

>  <ALogP> (1,374)
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Guanidine HCl.cdx

$$$$
Mefenamic acid.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,375)
1376

>  <Formula> (1,375)
C15H15NO2

>  <MolWeight> (1,375)
241.2851

>  <Item Name> (1,375)
Mefenamic Acid

>  <Catalog Number> (1,375)
S4078

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
COX

>  <Form> (1,375)
Free Base

>  <URL> (1,375)
http://www.selleckchem.com/products/mefenamic-acid.html

>  <CAS Number> (1,375)
61-68-7

>  <ALogP> (1,375)
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>  <Name> (1,375)
Mefenamic acid.cdx

$$$$
Mequinol.cdx
csChFnd80/10191617512D

  9  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,376)
1377

>  <Formula> (1,376)
C7H8O2

>  <MolWeight> (1,376)
124.13722

>  <Item Name> (1,376)
Mequinol

>  <Catalog Number> (1,376)
S4077

>  <Synonyms> (1,376)
N/A

>  <Target> (1,376)
Others

>  <Form> (1,376)
Free Base

>  <URL> (1,376)
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>  <CAS Number> (1,376)
150-76-5

>  <ALogP> (1,376)
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Mequinol.cdx

$$$$
Propranolol HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,377)
1378

>  <Formula> (1,377)
C16H22ClNO2

>  <MolWeight> (1,377)
295.80438

>  <Item Name> (1,377)
Propranolol HCl

>  <Catalog Number> (1,377)
S4076

>  <Synonyms> (1,377)
N/A

>  <Target> (1,377)
Adrenergic Receptor

>  <Form> (1,377)
HCl

>  <URL> (1,377)
http://www.selleckchem.com/products/propranolol-hcl.html

>  <CAS Number> (1,377)
318-98-9

>  <ALogP> (1,377)
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>  <HBA_Count> (1,377)
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>  <HBD_Count> (1,377)
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>  <Name> (1,377)
Propranolol HCl.cdx

$$$$
Sodium nitrite.cdx
csChFnd80/10191617512D

  4  2  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,378)
1379

>  <Formula> (1,378)
NNaO2

>  <MolWeight> (1,378)
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Sodium Nitrite

>  <Catalog Number> (1,378)
S4074

>  <Synonyms> (1,378)
N/A

>  <Target> (1,378)
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>  <Form> (1,378)
Sodium Salt

>  <URL> (1,378)
http://www.selleckchem.com/products/sodium-nitrite.html

>  <CAS Number> (1,378)
7632-00-0

>  <ALogP> (1,378)
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Sodium nitrite.cdx

$$$$
valganciclovir hydrochloride.cdx
csChFnd80/10191617512D

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>  <Formula> (1,379)
C14H25ClN6O5

>  <MolWeight> (1,379)
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>  <Item Name> (1,379)
Valganciclovir Hydrochloride

>  <Catalog Number> (1,379)
S4050

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
Others

>  <Form> (1,379)
Hydrochloride

>  <URL> (1,379)
http://www.selleckchem.com/products/valganciclovir-hcl.html

>  <CAS Number> (1,379)
175865-59-5

>  <ALogP> (1,379)
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valganciclovir hydrochloride.cdx

$$$$
Escitalopram oxalate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,380)
1381

>  <Formula> (1,380)
C22H23FN2O5

>  <MolWeight> (1,380)
414.4268232

>  <Item Name> (1,380)
Escitalopram Oxalate

>  <Catalog Number> (1,380)
S4064

>  <Synonyms> (1,380)
S-(+)-Citalopram Oxalate

>  <Target> (1,380)
5-HT Receptor

>  <Form> (1,380)
Oxalate

>  <URL> (1,380)
http://www.selleckchem.com/products/escitalopram-oxalate.html

>  <CAS Number> (1,380)
219861-08-2

>  <ALogP> (1,380)
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>  <Name> (1,380)
Escitalopram oxalate.cdx

$$$$
Guanabenz acetate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,381)
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>  <Formula> (1,381)
C10H12Cl2N4O2

>  <MolWeight> (1,381)
291.13388

>  <Item Name> (1,381)
Guanabenz (WY-8678) Acetate

>  <Catalog Number> (1,381)
S4065

>  <Synonyms> (1,381)
N/A

>  <Target> (1,381)
Adrenergic Receptor

>  <Form> (1,381)
Acetate

>  <URL> (1,381)
http://www.selleckchem.com/products/guanabenz-wy-8678-acetate.html

>  <CAS Number> (1,381)
23256-50-0

>  <ALogP> (1,381)
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>  <Name> (1,381)
Guanabenz acetate.cdx

$$$$
GW2580.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,382)
1383

>  <Formula> (1,382)
C20H22N4O3

>  <MolWeight> (1,382)
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>  <Item Name> (1,382)
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>  <Catalog Number> (1,382)
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>  <Synonyms> (1,382)
N/A

>  <Target> (1,382)
CSF-1R

>  <Form> (1,382)
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>  <URL> (1,382)
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>  <CAS Number> (1,382)
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GW2580.cdx

$$$$
tinidazole.cdx
csChFnd80/10191617512D

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>  <Formula> (1,383)
C8H13N3O4S

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>  <Item Name> (1,383)
Tinidazole

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>  <Synonyms> (1,383)
N/A

>  <Target> (1,383)
S4068

>  <Form> (1,383)
Free Base

>  <URL> (1,383)
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>  <CAS Number> (1,383)
19387-91-8

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tinidazole.cdx

$$$$
OCUSULF-10 (sulfacetamide sodium).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,384)
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>  <Formula> (1,384)
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Sulfacetamide Sodium

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>  <Synonyms> (1,384)
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>  <Target> (1,384)
Autophagy

>  <Form> (1,384)
Sodium

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http://www.selleckchem.com/products/sulfacetamide-sodium.html

>  <CAS Number> (1,384)
127-56-0

>  <ALogP> (1,384)
-0.118

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>  <Name> (1,384)
OCUSULF-10 (sulfacetamide sodium).cdx

$$$$
Ticagrelor.cdx
csChFnd80/10191617512D

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C23H28F2N6O4S

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Ticagrelor

>  <Catalog Number> (1,385)
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>  <Synonyms> (1,385)
AZD6140

>  <Target> (1,385)
P2 Receptor

>  <Form> (1,385)
Free Base

>  <URL> (1,385)
http://www.selleckchem.com/products/ticagrelor.html

>  <CAS Number> (1,385)
274693-27-5

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Ticagrelor.cdx

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/10191617512D

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1387

>  <Formula> (1,386)
C12H11N7

>  <MolWeight> (1,386)
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>  <Item Name> (1,386)
Triamterene

>  <Catalog Number> (1,386)
S4080

>  <Synonyms> (1,386)
N/A

>  <Target> (1,386)
Sodium Channel

>  <Form> (1,386)
Free Base

>  <URL> (1,386)
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>  <CAS Number> (1,386)
396-01-0

>  <ALogP> (1,386)
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DYRENIUM (triamterene).cdx

$$$$
Ethambutol Hydrochloride.cdx
csChFnd80/10191617512D

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>  <Formula> (1,387)
C10H26Cl2N2O2

>  <MolWeight> (1,387)
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Ethambutol HCl

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S4004

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N/A

>  <Target> (1,387)
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HCl

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Ethambutol Hydrochloride.cdx

$$$$
EQUIPIN (homatropine methylbromide).cdx
csChFnd80/10191617512D

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C17H24BrNO3

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Homatropine Methylbromide

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N/A

>  <Target> (1,388)
AChR

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Methylbromide

>  <URL> (1,388)
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80-49-9

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EQUIPIN (homatropine methylbromide).cdx

$$$$
Homatropine bromide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,389)
1390

>  <Formula> (1,389)
C16H22BrNO3

>  <MolWeight> (1,389)
356.25478

>  <Item Name> (1,389)
Homatropine Bromide

>  <Catalog Number> (1,389)
S4025

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
AChR

>  <Form> (1,389)
Bromide

>  <URL> (1,389)
http://www.selleckchem.com/products/homatropine-bromide.html

>  <CAS Number> (1,389)
51-56-9

>  <ALogP> (1,389)
2.188

>  <HBA_Count> (1,389)
2

>  <HBD_Count> (1,389)
1

>  <Num_RotatableBonds> (1,389)
4

>  <Name> (1,389)
Homatropine bromide.cdx

$$$$
Hydroxyzine dihydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,390)
1391

>  <Formula> (1,390)
C21H29Cl3N2O2

>  <MolWeight> (1,390)
447.82616

>  <Item Name> (1,390)
Hydroxyzine 2HCl

>  <Catalog Number> (1,390)
S4026

>  <Synonyms> (1,390)
N/A

>  <Target> (1,390)
Histamine Receptor

>  <Form> (1,390)
HCl

>  <URL> (1,390)
http://www.selleckchem.com/products/hydroxyzine-2hcl.html

>  <CAS Number> (1,390)
2192-20-3

>  <ALogP> (1,390)
4.231

>  <HBA_Count> (1,390)
1

>  <HBD_Count> (1,390)
1

>  <Num_RotatableBonds> (1,390)
8

>  <Name> (1,390)
Hydroxyzine dihydrochloride.cdx

$$$$
Flavoxate HCL.cdx
csChFnd80/10191617512D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,391)
1392

>  <Formula> (1,391)
C24H26ClNO4

>  <MolWeight> (1,391)
427.92054

>  <Item Name> (1,391)
Flavoxate HCl

>  <Catalog Number> (1,391)
S4027

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
AChR

>  <Form> (1,391)
N/A

>  <URL> (1,391)
http://www.selleckchem.com/products/flavoxate-hcl.html

>  <CAS Number> (1,391)
3717-88-2

>  <ALogP> (1,391)
4.876

>  <HBA_Count> (1,391)
4

>  <HBD_Count> (1,391)
0

>  <Num_RotatableBonds> (1,391)
6

>  <Name> (1,391)
Flavoxate HCL.cdx

$$$$
Aclidinium bromide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,392)
1393

>  <Formula> (1,392)
C26H30BrNO4S2

>  <MolWeight> (1,392)
564.5547

>  <Item Name> (1,392)
Aclidinium Bromide

>  <Catalog Number> (1,392)
S4031

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
AChR

>  <Form> (1,392)
Free Base

>  <URL> (1,392)
http://www.selleckchem.com/products/aclidinium-bromide.html

>  <CAS Number> (1,392)
320345-99-1

>  <ALogP> (1,392)
0.979

>  <HBA_Count> (1,392)
3

>  <HBD_Count> (1,392)
0

>  <Num_RotatableBonds> (1,392)
10

>  <Name> (1,392)
Aclidinium bromide.cdx

$$$$
Butein.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,393)
1394

>  <Formula> (1,393)
C15H12O5

>  <MolWeight> (1,393)
272.25278

>  <Item Name> (1,393)
Butein

>  <Catalog Number> (1,393)
S8036

>  <Synonyms> (1,393)
N/A

>  <Target> (1,393)
EGFR

>  <Form> (1,393)
Free Base

>  <URL> (1,393)
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487-52-5

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Butein.cdx

$$$$
Deoxyarbutin.cdx
csChFnd80/10191617512D

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C11H14O3

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Deoxyarbutin

>  <Catalog Number> (1,394)
S4132

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D-arbutin

>  <Target> (1,394)
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>  <Form> (1,394)
Free Base

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53936-56-4

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Deoxyarbutin.cdx

$$$$
Histamine dihydrochloride.cdx
csChFnd80/10191617512D

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C5H11Cl2N3

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Histamine 2HCl

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N/A

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HCl

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Histamine dihydrochloride.cdx

$$$$
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csChFnd80/10191617512D

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C13H20N2O2

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Levodropropizine

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N/A

>  <Target> (1,396)
Histamine Receptor

>  <Form> (1,396)
Free Base

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99291-25-5

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Levodropropizine.cdx

$$$$
Pefloxacin mesylate dihydrate.cdx
csChFnd80/10191617512D

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C18H28FN3O8S

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Pefloxacin Mesylate Dihydrate

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S4119

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N/A

>  <Target> (1,397)
Topoisomerase

>  <Form> (1,397)
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>  <URL> (1,397)
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Pefloxacin mesylate dihydrate.cdx

$$$$
sodium phenylbutyrate.cdx
csChFnd80/10191617512D

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Sodium Phenylbutyrate

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HDAC

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sodium phenylbutyrate.cdx

$$$$
Sulconazle Nitrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,399)
1400

>  <Formula> (1,399)
C18H16Cl3N3O3S

>  <MolWeight> (1,399)
460.76194

>  <Item Name> (1,399)
Sulconazole Nitrate

>  <Catalog Number> (1,399)
S4120

>  <Synonyms> (1,399)
N/A

>  <Target> (1,399)
Others

>  <Form> (1,399)
Nitrate

>  <URL> (1,399)
https://www.selleckchem.com/products/sulconazole-nitrate.html

>  <CAS Number> (1,399)
82382-23-8

>  <ALogP> (1,399)
4.467

>  <HBA_Count> (1,399)
1

>  <HBD_Count> (1,399)
0

>  <Num_RotatableBonds> (1,399)
6

>  <Name> (1,399)
Sulconazle Nitrate.cdx

$$$$
Tilmicosin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,400)
1401

>  <Formula> (1,400)
C46H80N2O13

>  <MolWeight> (1,400)
869.133

>  <Item Name> (1,400)
Tilmicosin

>  <Catalog Number> (1,400)
S4122

>  <Synonyms> (1,400)
N/A

>  <Target> (1,400)
Others

>  <Form> (1,400)
Free Base

>  <URL> (1,400)
https://www.selleckchem.com/products/tilmicosin.html

>  <CAS Number> (1,400)
108050-54-0

>  <ALogP> (1,400)
3.86

>  <HBA_Count> (1,400)
9

>  <HBD_Count> (1,400)
4

>  <Num_RotatableBonds> (1,400)
12

>  <Name> (1,400)
Tilmicosin.cdx

$$$$
Timolol Maleate.cdx
csChFnd80/10191617512D

 29 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,401)
1402

>  <Formula> (1,401)
C17H28N4O7S

>  <MolWeight> (1,401)
432.49182

>  <Item Name> (1,401)
Timolol Maleate

>  <Catalog Number> (1,401)
S4123

>  <Synonyms> (1,401)
N/A

>  <Target> (1,401)
Adrenergic Receptor

>  <Form> (1,401)
Maleate

>  <URL> (1,401)
https://www.selleckchem.com/products/timolol-maleate.html

>  <CAS Number> (1,401)
26921-17-5

>  <ALogP> (1,401)
-1.539

>  <HBA_Count> (1,401)
6

>  <HBD_Count> (1,401)
2

>  <Num_RotatableBonds> (1,401)
9

>  <Name> (1,401)
Timolol Maleate.cdx

$$$$
Tolazoline HCl.cdx
csChFnd80/10191617512D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,402)
1403

>  <Formula> (1,402)
C10H13ClN2

>  <MolWeight> (1,402)
196.67662

>  <Item Name> (1,402)
Tolazoline HCl

>  <Catalog Number> (1,402)
S4124

>  <Synonyms> (1,402)
N/A

>  <Target> (1,402)
Adrenergic Receptor

>  <Form> (1,402)
Free Base

>  <URL> (1,402)
https://www.selleckchem.com/products/tolazoline-hcl.html

>  <CAS Number> (1,402)
59-97-2

>  <ALogP> (1,402)
1.533

>  <HBA_Count> (1,402)
1

>  <HBD_Count> (1,402)
1

>  <Num_RotatableBonds> (1,402)
2

>  <Name> (1,402)
Tolazoline HCl.cdx

$$$$
Troxipide.cdx
csChFnd80/10191617512D

 21 22  0  0  0  0  0  0  0  0999 V2000
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PP1

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S7060

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N/A

>  <Target> (1,425)
Src

>  <Form> (1,425)
Free Base

>  <URL> (1,425)
http://www.selleckchem.com/products/pp1.html

>  <CAS Number> (1,425)
172889-26-8

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>  <Name> (1,425)
PP1.cdx

$$$$
CGK 733.cdx
csChFnd80/10191617512D

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1427

>  <Formula> (1,426)
C23H18Cl3FN4O3S

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CGK 733

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>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
ATM/ATR

>  <Form> (1,426)
Free Base

>  <URL> (1,426)
http://www.selleckchem.com/products/cgk-733.html

>  <CAS Number> (1,426)
905973-89-9

>  <ALogP> (1,426)
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>  <Name> (1,426)
CGK 733.cdx

$$$$
Amprolium HCl.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,427)
1428

>  <Formula> (1,427)
C14H20Cl2N4

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315.2414

>  <Item Name> (1,427)
Amprolium HCl

>  <Catalog Number> (1,427)
S4144

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
Others

>  <Form> (1,427)
HCl

>  <URL> (1,427)
http://www.selleckchem.com/products/amprolium-hcl.html

>  <CAS Number> (1,427)
137-88-2

>  <ALogP> (1,427)
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1

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>  <Name> (1,427)
Amprolium HCl.cdx

$$$$
Azithromycin dihydrate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,428)
1429

>  <Formula> (1,428)
C38H76N2O14

>  <MolWeight> (1,428)
785.01504

>  <Item Name> (1,428)
Azithromycin Dihydrate

>  <Catalog Number> (1,428)
S4147

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
Others

>  <Form> (1,428)
Free Base

>  <URL> (1,428)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

>  <CAS Number> (1,428)
117772-70-0

>  <ALogP> (1,428)
1.663

>  <HBA_Count> (1,428)
7

>  <HBD_Count> (1,428)
3

>  <Num_RotatableBonds> (1,428)
7

>  <Name> (1,428)
Azithromycin dihydrate.cdx

$$$$
Bacitracin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,429)
1430

>  <Formula> (1,429)
C65H101N17O16S

>  <MolWeight> (1,429)
1408.66674

>  <Item Name> (1,429)
Bacitracin

>  <Catalog Number> (1,429)
S4146

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
Others

>  <Form> (1,429)
Free Base

>  <URL> (1,429)
http://www.selleckchem.com/products/bacitracin.html

>  <CAS Number> (1,429)
1405-87-4

>  <ALogP> (1,429)
-6.458

>  <HBA_Count> (1,429)
16

>  <HBD_Count> (1,429)
15

>  <Num_RotatableBonds> (1,429)
30

>  <Name> (1,429)
Bacitracin.cdx

$$$$
Cyclizine 2HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,430)
1431

>  <Formula> (1,430)
C18H24Cl2N2

>  <MolWeight> (1,430)
339.30256

>  <Item Name> (1,430)
Cyclizine 2HCl

>  <Catalog Number> (1,430)
S4139

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
Histamine Receptor

>  <Form> (1,430)
HCl

>  <URL> (1,430)
http://www.selleckchem.com/products/cyclizine-2hcl.html

>  <CAS Number> (1,430)
5897-18-7

>  <ALogP> (1,430)
4.237

>  <HBA_Count> (1,430)
0

>  <HBD_Count> (1,430)
0

>  <Num_RotatableBonds> (1,430)
3

>  <Name> (1,430)
Cyclizine 2HCl.cdx

$$$$
Dinitolmide.cdx
csChFnd80/10191617512D

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csChFnd80/10191617512D

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>  <Target> (1,441)
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Benzydamine hydrochloride.cdx

$$$$
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csChFnd80/10191617512D

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csChFnd80/10191617512D

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RIMADYL (carprofen).cdx

$$$$
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csChFnd80/10191617512D

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csChFnd80/10191617512D

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   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,445)
1446

>  <Formula> (1,445)
C10H13ClN2O3S

>  <MolWeight> (1,445)
276.73982

>  <Item Name> (1,445)
Chlorpropamide

>  <Catalog Number> (1,445)
S4166

>  <Synonyms> (1,445)
N/A

>  <Target> (1,445)
Others

>  <Form> (1,445)
Free Base

>  <URL> (1,445)
http://www.selleckchem.com/products/chlorpropamide.html

>  <CAS Number> (1,445)
94-20-2

>  <ALogP> (1,445)
2.058

>  <HBA_Count> (1,445)
3

>  <HBD_Count> (1,445)
2

>  <Num_RotatableBonds> (1,445)
4

>  <Name> (1,445)
Chlorpropamide.cdx

$$$$
Chlorquinaldol.cdx
csChFnd80/10191617512D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,446)
1447

>  <Formula> (1,446)
C10H7Cl2NO

>  <MolWeight> (1,446)
228.07468

>  <Item Name> (1,446)
Chlorquinaldol

>  <Catalog Number> (1,446)
S4192

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
Others

>  <Form> (1,446)
Free Base

>  <URL> (1,446)
http://www.selleckchem.com/products/chlorquinaldol.html

>  <CAS Number> (1,446)
72-80-0

>  <ALogP> (1,446)
3.385

>  <HBA_Count> (1,446)
1

>  <HBD_Count> (1,446)
1

>  <Num_RotatableBonds> (1,446)
0

>  <Name> (1,446)
Chlorquinaldol.cdx

$$$$
Chlorzoxazone.cdx
csChFnd80/10191617512D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6210    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6184    2.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    2.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7780    1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2151    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1780    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,447)
1448

>  <Formula> (1,447)
C7H4ClNO2

>  <MolWeight> (1,447)
169.56516

>  <Item Name> (1,447)
Chlorzoxazone

>  <Catalog Number> (1,447)
S4155

>  <Synonyms> (1,447)
N/A

>  <Target> (1,447)
Others

>  <Form> (1,447)
Free Base

>  <URL> (1,447)
http://www.selleckchem.com/products/chlorzoxazone.html

>  <CAS Number> (1,447)
95-25-0

>  <ALogP> (1,447)
2.004

>  <HBA_Count> (1,447)
2

>  <HBD_Count> (1,447)
1

>  <Num_RotatableBonds> (1,447)
0

>  <Name> (1,447)
Chlorzoxazone.cdx

$$$$
Choline Chloride.cdx
csChFnd80/10191617512D

  8  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 N   0  3  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
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    3.7853    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,448)
1449

>  <Formula> (1,448)
C5H14ClNO

>  <MolWeight> (1,448)
139.62376

>  <Item Name> (1,448)
Choline Chloride

>  <Catalog Number> (1,448)
S4171

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
Others

>  <Form> (1,448)
Chloride

>  <URL> (1,448)
http://www.selleckchem.com/products/choline-chloride.html

>  <CAS Number> (1,448)
67-48-1

>  <ALogP> (1,448)
-4.248

>  <HBA_Count> (1,448)
0

>  <HBD_Count> (1,448)
1

>  <Num_RotatableBonds> (1,448)
2

>  <Name> (1,448)
Choline Chloride.cdx

$$$$
Cinchophen.cdx
csChFnd80/10191617512D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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  1 10  2  0  0  0  0
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 11 12  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,449)
1450

>  <Formula> (1,449)
C16H11NO2

>  <MolWeight> (1,449)
249.26404

>  <Item Name> (1,449)
Cinchophen

>  <Catalog Number> (1,449)
S4190

>  <Synonyms> (1,449)
N/A

>  <Target> (1,449)
Others

>  <Form> (1,449)
Free Base

>  <URL> (1,449)
http://www.selleckchem.com/products/cinchophen.html

>  <CAS Number> (1,449)
132-60-5

>  <ALogP> (1,449)
3.593

>  <HBA_Count> (1,449)
2

>  <HBD_Count> (1,449)
0

>  <Num_RotatableBonds> (1,449)
2

>  <Name> (1,449)
Cinchophen.cdx

$$$$
Climbazole.cdx
csChFnd80/10191617512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.3106    3.6339    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7099    3.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    4.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5355    2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5240    4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    2.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8687    4.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    6.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1025    6.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6112    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3825    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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 10 11  1  0  0  0  0
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 13 15  2  0  0  0  0
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 16 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,450)
1451

>  <Formula> (1,450)
C15H17ClN2O2

>  <MolWeight> (1,450)
292.76068

>  <Item Name> (1,450)
Climbazole

>  <Catalog Number> (1,450)
S4178

>  <Synonyms> (1,450)
N/A

>  <Target> (1,450)
Others

>  <Form> (1,450)
Free Base

>  <URL> (1,450)
http://www.selleckchem.com/products/climbazole.html

>  <CAS Number> (1,450)
38083-17-9

>  <ALogP> (1,450)
3.766

>  <HBA_Count> (1,450)
3

>  <HBD_Count> (1,450)
0

>  <Num_RotatableBonds> (1,450)
5

>  <Name> (1,450)
Climbazole.cdx

$$$$
Clofazimine.cdx
csChFnd80/10191617512D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Item Name> (1,451)
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>  <Synonyms> (1,451)
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>  <Target> (1,451)
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>  <Form> (1,451)
Free Base

>  <URL> (1,451)
http://www.selleckchem.com/products/clofazimine.html

>  <CAS Number> (1,451)
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Clofazimine.cdx

$$$$
Clorprenaline HCl.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,452)
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>  <Formula> (1,452)
C11H17Cl2NO

>  <MolWeight> (1,452)
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>  <Item Name> (1,452)
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>  <Synonyms> (1,452)
N/A

>  <Target> (1,452)
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>  <Form> (1,452)
HCL

>  <URL> (1,452)
http://www.selleckchem.com/products/clorprenaline-hcl.html

>  <CAS Number> (1,452)
6933-90-0

>  <ALogP> (1,452)
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>  <Name> (1,452)
Clorprenaline HCl.cdx

$$$$
Closantel.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,453)
1454

>  <Formula> (1,453)
C22H14Cl2I2N2O2

>  <MolWeight> (1,453)
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>  <Item Name> (1,453)
Closantel

>  <Catalog Number> (1,453)
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>  <Synonyms> (1,453)
N/A

>  <Target> (1,453)
Others

>  <Form> (1,453)
Free Base

>  <URL> (1,453)
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>  <CAS Number> (1,453)
57808-65-8

>  <ALogP> (1,453)
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>  <HBA_Count> (1,453)
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>  <HBD_Count> (1,453)
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>  <Num_RotatableBonds> (1,453)
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>  <Name> (1,453)
Closantel.cdx

$$$$
Closantel sodium.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,454)
1455

>  <Formula> (1,454)
C22H13Cl2I2N2NaO2

>  <MolWeight> (1,454)
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>  <Item Name> (1,454)
Closantel Sodium

>  <Catalog Number> (1,454)
S4105

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
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>  <Form> (1,454)
Free Base

>  <URL> (1,454)
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>  <CAS Number> (1,454)
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>  <ALogP> (1,454)
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>  <Name> (1,454)
Closantel sodium.cdx

$$$$
Coumarin.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,455)
1456

>  <Formula> (1,455)
C9H6O2

>  <MolWeight> (1,455)
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>  <Item Name> (1,455)
Coumarin

>  <Catalog Number> (1,455)
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>  <Synonyms> (1,455)
N/A

>  <Target> (1,455)
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>  <Form> (1,455)
Free Base

>  <URL> (1,455)
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>  <CAS Number> (1,455)
91-64-5

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>  <Name> (1,455)
Coumarin.cdx

$$$$
Cyclandelate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,456)
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>  <Formula> (1,456)
C17H24O3

>  <MolWeight> (1,456)
276.37066

>  <Item Name> (1,456)
Cyclandelate

>  <Catalog Number> (1,456)
S4189

>  <Target> (1,456)
Others

>  <Form> (1,456)
Free Base

>  <URL> (1,456)
http://www.selleckchem.com/products/cyclandelate.html

>  <CAS Number> (1,456)
456-59-7

>  <ALogP> (1,456)
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>  <HBA_Count> (1,456)
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>  <HBD_Count> (1,456)
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4

>  <Name> (1,456)
Cyclandelate.cdx

$$$$
Cyromazine.cdx
csChFnd80/10191617512D

 12 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,457)
1458

>  <Formula> (1,457)
C6H10N6

>  <MolWeight> (1,457)
166.1838

>  <Item Name> (1,457)
Cyromazine

>  <Catalog Number> (1,457)
S4167

>  <Synonyms> (1,457)
N/A

>  <Target> (1,457)
Others

>  <Form> (1,457)
Free base

>  <URL> (1,457)
http://www.selleckchem.com/products/cyromazine.html

>  <CAS Number> (1,457)
66215-27-8

>  <ALogP> (1,457)
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>  <HBA_Count> (1,457)
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>  <HBD_Count> (1,457)
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>  <Num_RotatableBonds> (1,457)
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>  <Name> (1,457)
Cyromazine.cdx

$$$$
Dexlansoprazole.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,458)
1459

>  <Formula> (1,458)
C16H14F3N3O2S

>  <MolWeight> (1,458)
369.3614696

>  <Item Name> (1,458)
Dexlansoprazole

>  <Catalog Number> (1,458)
S4099

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
Others

>  <Form> (1,458)
Free Base

>  <URL> (1,458)
http://www.selleckchem.com/products/dexlansoprazole.html

>  <CAS Number> (1,458)
138530-94-6

>  <ALogP> (1,458)
3.442

>  <HBA_Count> (1,458)
4

>  <HBD_Count> (1,458)
1

>  <Num_RotatableBonds> (1,458)
6

>  <Name> (1,458)
Dexlansoprazole.cdx

$$$$
Doxofylline.cdx
csChFnd80/10191617512D

 19 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,459)
1460

>  <Formula> (1,459)
C11H14N4O4

>  <MolWeight> (1,459)
266.25326

>  <Item Name> (1,459)
Doxofylline

>  <Catalog Number> (1,459)
S4164

>  <Synonyms> (1,459)
N/A

>  <Target> (1,459)
Others

>  <Form> (1,459)
Free Base

>  <URL> (1,459)
http://www.selleckchem.com/products/doxofylline.html

>  <CAS Number> (1,459)
69975-86-6

>  <ALogP> (1,459)
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>  <HBA_Count> (1,459)
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>  <HBD_Count> (1,459)
0

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>  <Name> (1,459)
Doxofylline.cdx

$$$$
Dropropizine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,460)
1461

>  <Formula> (1,460)
C13H20N2O2

>  <MolWeight> (1,460)
236.3101

>  <Item Name> (1,460)
Dropropizine

>  <Catalog Number> (1,460)
S4138

>  <Synonyms> (1,460)
N/A

>  <Target> (1,460)
Others

>  <Form> (1,460)
Free Base

>  <URL> (1,460)
http://www.selleckchem.com/products/dropropizine.html

>  <CAS Number> (1,460)
17692-31-8

>  <ALogP> (1,460)
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>  <HBA_Count> (1,460)
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>  <Name> (1,460)
Dropropizine.cdx

$$$$
Ethamsylate.cdx
csChFnd80/10191617512D

 17 16  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,461)
1462

>  <Formula> (1,461)
C10H17NO5S

>  <MolWeight> (1,461)
263.31068

>  <Item Name> (1,461)
Ethamsylate

>  <Catalog Number> (1,461)
S4152

>  <Synonyms> (1,461)
N/A

>  <Target> (1,461)
Others

>  <Form> (1,461)
Free Base

>  <URL> (1,461)
http://www.selleckchem.com/products/ethamsylate.html

>  <CAS Number> (1,461)
2624-44-4

>  <ALogP> (1,461)
1.16

>  <HBA_Count> (1,461)
0

>  <HBD_Count> (1,461)
3

>  <Num_RotatableBonds> (1,461)
3

>  <Name> (1,461)
Ethamsylate.cdx

$$$$
isovaleramide.cdx
csChFnd80/10191617512D

  7  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,462)
1463

>  <Formula> (1,462)
C5H11NO

>  <MolWeight> (1,462)
101.14694

>  <Item Name> (1,462)
Isovaleramide

>  <Catalog Number> (1,462)
S4116

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
Others

>  <Form> (1,462)
Free Base

>  <URL> (1,462)
http://www.selleckchem.com/products/isovaleramide.html

>  <CAS Number> (1,462)
541-46-8

>  <ALogP> (1,462)
0.542

>  <HBA_Count> (1,462)
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1

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>  <Name> (1,462)
isovaleramide.cdx

$$$$
Mezlocillin sodium.cdx
csChFnd80/10191617512D

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Mezlocillin Sodium

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Sodium

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$$$$
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csChFnd80/10191617512D

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C12H9N3O5

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$$$$
Penciclovir.cdx
csChFnd80/10191617512D

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39809-25-1

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Penciclovir.cdx

$$$$
penfluridol.cdx
csChFnd80/10191617512D

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>  <Formula> (1,466)
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Free Base

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$$$$
Salicylanilide.cdx
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  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,467)
1468

>  <Formula> (1,467)
C13H11NO2

>  <MolWeight> (1,467)
213.23194

>  <Item Name> (1,467)
Salicylanilide

>  <Catalog Number> (1,467)
S4187

>  <Synonyms> (1,467)
N/A

>  <Target> (1,467)
Others

>  <Form> (1,467)
Free Base

>  <URL> (1,467)
http://www.selleckchem.com/products/salicylanilide.html

>  <CAS Number> (1,467)
87-17-2

>  <ALogP> (1,467)
2.372

>  <HBA_Count> (1,467)
1

>  <HBD_Count> (1,467)
2

>  <Num_RotatableBonds> (1,467)
2

>  <Name> (1,467)
Salicylanilide.cdx

$$$$
Sasapyrine.cdx
csChFnd80/10191617512D

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    4.8497    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> (1,468)
1469

>  <Formula> (1,468)
C14H10O5

>  <MolWeight> (1,468)
258.2262

>  <Item Name> (1,468)
Sasapyrine

>  <Catalog Number> (1,468)
S4188

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
Others

>  <Form> (1,468)
Free Base

>  <URL> (1,468)
http://www.selleckchem.com/products/sasapyrine.html

>  <CAS Number> (1,468)
552-94-3

>  <ALogP> (1,468)
2.649

>  <HBA_Count> (1,468)
3

>  <HBD_Count> (1,468)
1

>  <Num_RotatableBonds> (1,468)
4

>  <Name> (1,468)
Sasapyrine.cdx

$$$$
Sulfaguanidine.cdx
csChFnd80/10191617512D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,469)
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>  <Formula> (1,469)
C7H10N4O2S

>  <MolWeight> (1,469)
214.2449

>  <Item Name> (1,469)
Sulfaguanidine

>  <Catalog Number> (1,469)
S4175

>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
Others

>  <Form> (1,469)
Free Base

>  <URL> (1,469)
http://www.selleckchem.com/products/sulfaguanidine.html

>  <CAS Number> (1,469)
57-67-0

>  <ALogP> (1,469)
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>  <HBA_Count> (1,469)
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>  <HBD_Count> (1,469)
3

>  <Num_RotatableBonds> (1,469)
3

>  <Name> (1,469)
Sulfaguanidine.cdx

$$$$
tiratricol.cdx
csChFnd80/10191617512D

 21 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,470)
1471

>  <Formula> (1,470)
C14H9I3O4

>  <MolWeight> (1,470)
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>  <Item Name> (1,470)
Tiratricol

>  <Catalog Number> (1,470)
S4185

>  <Synonyms> (1,470)
N/A

>  <Target> (1,470)
Others

>  <Form> (1,470)
Free Base

>  <URL> (1,470)
http://www.selleckchem.com/products/tiratricol.html

>  <CAS Number> (1,470)
51-24-1

>  <ALogP> (1,470)
4.547

>  <HBA_Count> (1,470)
2

>  <HBD_Count> (1,470)
1

>  <Num_RotatableBonds> (1,470)
4

>  <Name> (1,470)
tiratricol.cdx

$$$$
triclabendazole.cdx
csChFnd80/10191617512D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,471)
1472

>  <Formula> (1,471)
C14H9Cl3N2OS

>  <MolWeight> (1,471)
359.65806

>  <Item Name> (1,471)
Triclabendazole

>  <Catalog Number> (1,471)
S4114

>  <Synonyms> (1,471)
N/A

>  <Target> (1,471)
Others

>  <Form> (1,471)
Free Base

>  <URL> (1,471)
http://www.selleckchem.com/products/triclabendazole.html

>  <CAS Number> (1,471)
68786-66-3

>  <ALogP> (1,471)
5.982

>  <HBA_Count> (1,471)
2

>  <HBD_Count> (1,471)
1

>  <Num_RotatableBonds> (1,471)
3

>  <Name> (1,471)
triclabendazole.cdx

$$$$
Trometamol.cdx
csChFnd80/10191617512D

  8  7  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,472)
1473

>  <Formula> (1,472)
C4H11NO3

>  <MolWeight> (1,472)
121.13504

>  <Item Name> (1,472)
Trometamol

>  <Catalog Number> (1,472)
S4176

>  <Synonyms> (1,472)
N/A

>  <Target> (1,472)
Others

>  <Form> (1,472)
Free Base

>  <URL> (1,472)
http://www.selleckchem.com/products/trometamol.html

>  <CAS Number> (1,472)
77-86-1

>  <ALogP> (1,472)
-2.381

>  <HBA_Count> (1,472)
0

>  <HBD_Count> (1,472)
4

>  <Num_RotatableBonds> (1,472)
3

>  <Name> (1,472)
Trometamol.cdx

$$$$
Uracil.cdx
csChFnd80/10191617512D

  8  8  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,473)
1474

>  <Formula> (1,473)
C4H4N2O2

>  <MolWeight> (1,473)
112.08676

>  <Item Name> (1,473)
Uracil

>  <Catalog Number> (1,473)
S4177

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
Others

>  <Form> (1,473)
Free Base

>  <URL> (1,473)
http://www.selleckchem.com/products/uracil.html

>  <CAS Number> (1,473)
66-22-8

>  <ALogP> (1,473)
-1.012

>  <HBA_Count> (1,473)
2

>  <HBD_Count> (1,473)
2

>  <Num_RotatableBonds> (1,473)
0

>  <Name> (1,473)
Uracil.cdx

$$$$
CNX-2006.cdx
csChFnd80/10191617512D

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$$$$
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csChFnd80/10191617512D

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$$$$
Bemegride.cdx
csChFnd80/10191617512D

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$$$$
Bergapten.cdx
csChFnd80/10191617512D

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$$$$
Broxyquinoline.cdx
csChFnd80/10191617512D

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$$$$
Cepharanthine.cdx
csChFnd80/10191617512D

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Cepharanthine.cdx

$$$$
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csChFnd80/10191617512D

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>  <Formula> (1,493)
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>  <Item Name> (1,493)
Deoxycorticosterone acetate

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>  <Synonyms> (1,493)
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>  <Target> (1,493)
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>  <URL> (1,493)
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Deoxycorticosterone acetate.cdx

$$$$
dirithromycin.cdx
csChFnd80/10191617512D

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>  <Formula> (1,494)
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dirithromycin.cdx

$$$$
domiphen bromide.cdx
csChFnd80/10191617512D

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domiphen bromide.cdx

$$$$
Doxylamine succinate.cdx
csChFnd80/10191617512D

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M  END
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>  <Formula> (1,496)
C21H28N2O5

>  <MolWeight> (1,496)
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>  <Item Name> (1,496)
Doxylamine Succinate

>  <Catalog Number> (1,496)
S4240

>  <Synonyms> (1,496)
N/A

>  <Target> (1,496)
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>  <Form> (1,496)
Succinate

>  <URL> (1,496)
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>  <CAS Number> (1,496)
562-10-7

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Doxylamine succinate.cdx

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,497)
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>  <Formula> (1,497)
C18H23N3O5

>  <MolWeight> (1,497)
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>  <Item Name> (1,497)
Ethacridine lactate monohydrate

>  <Catalog Number> (1,497)
S4196

>  <Synonyms> (1,497)
N/A

>  <Target> (1,497)
Others

>  <Form> (1,497)
Lactate

>  <URL> (1,497)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

>  <CAS Number> (1,497)
6402-23-9

>  <ALogP> (1,497)
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>  <Name> (1,497)
Ethacridine lactate monohydrate.cdx

$$$$
Florfenicol.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,498)
1499

>  <Formula> (1,498)
C12H14Cl2FNO4S

>  <MolWeight> (1,498)
358.2132632

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Florfenicol

>  <Catalog Number> (1,498)
S4201

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
Others

>  <Form> (1,498)
Free Base

>  <URL> (1,498)
http://www.selleckchem.com/products/florfenicol.html

>  <CAS Number> (1,498)
73231-34-2

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>  <Name> (1,498)
Florfenicol.cdx

$$$$
Furaltadone HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,499)
1500

>  <Formula> (1,499)
C13H17ClN4O6

>  <MolWeight> (1,499)
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>  <Item Name> (1,499)
Furaltadone HCl

>  <Catalog Number> (1,499)
S4203

>  <Synonyms> (1,499)
N/A

>  <Target> (1,499)
Others

>  <Form> (1,499)
HCl

>  <URL> (1,499)
http://www.selleckchem.com/products/furaltadone-hcl.html

>  <CAS Number> (1,499)
3759-92-0

>  <ALogP> (1,499)
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>  <HBA_Count> (1,499)
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>  <HBD_Count> (1,499)
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>  <Name> (1,499)
Furaltadone HCl.cdx

$$$$
Nicardipine hydrochloride.cdx
csChFnd80/10191617512D

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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>  <Target> (1,502)
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$$$$
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csChFnd80/10191617512D

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csChFnd80/10191617512D

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>  <Formula> (1,504)
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sucralose.cdx
csChFnd80/10191617512D

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csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,506)
1507

>  <Formula> (1,506)
C12H9F3N2O2

>  <MolWeight> (1,506)
270.2072696

>  <Item Name> (1,506)
Teriflunomide

>  <Catalog Number> (1,506)
S4169

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
Others

>  <Form> (1,506)
Free Base

>  <URL> (1,506)
http://www.selleckchem.com/products/teriflunomide.html

>  <CAS Number> (1,506)
108605-62-5

>  <ALogP> (1,506)
2.091

>  <HBA_Count> (1,506)
1

>  <HBD_Count> (1,506)
2

>  <Num_RotatableBonds> (1,506)
3

>  <Name> (1,506)
teriflunomide.cdx

$$$$
Valnemulin HCl.cdx
csChFnd80/10191617512D

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  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
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 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
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  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> (1,507)
1508

>  <Formula> (1,507)
C31H53ClN2O5S

>  <MolWeight> (1,507)
601.28092

>  <Item Name> (1,507)
Valnemulin HCl

>  <Catalog Number> (1,507)
S4216

>  <Synonyms> (1,507)
N/A

>  <Target> (1,507)
Others

>  <Form> (1,507)
HCl

>  <URL> (1,507)
http://www.selleckchem.com/products/valnemulin-hcl.html

>  <CAS Number> (1,507)
133868-46-9

>  <ALogP> (1,507)
4.048

>  <HBA_Count> (1,507)
4

>  <HBD_Count> (1,507)
3

>  <Num_RotatableBonds> (1,507)
10

>  <Name> (1,507)
Valnemulin HCl.cdx

$$$$
b-AP15.cdx
csChFnd80/10191617512D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,508)
1509

>  <Formula> (1,508)
C22H17N3O6

>  <MolWeight> (1,508)
419.38688

>  <Item Name> (1,508)
b-AP15

>  <Catalog Number> (1,508)
S4920

>  <Synonyms> (1,508)
N/A

>  <Target> (1,508)
DUB

>  <Form> (1,508)
Free Base

>  <URL> (1,508)
http://www.selleckchem.com/products/b-ap15.html

>  <CAS Number> (1,508)
1009817-63-3

>  <ALogP> (1,508)
3.653

>  <HBA_Count> (1,508)
2

>  <HBD_Count> (1,508)
0

>  <Num_RotatableBonds> (1,508)
5

>  <Name> (1,508)
b-AP15.cdx

$$$$
cetrimonium bromide.cdx
csChFnd80/10191617512D

 21 19  0  0  0  0  0  0  0  0999 V2000
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 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,509)
1510

>  <Formula> (1,509)
C19H42BrN

>  <MolWeight> (1,509)
364.44748

>  <Item Name> (1,509)
Cetrimonium Bromide

>  <Catalog Number> (1,509)
S4242

>  <Synonyms> (1,509)
N/A

>  <Target> (1,509)
Others

>  <Form> (1,509)
Free Base

>  <URL> (1,509)
http://www.selleckchem.com/products/cetrimonium-bromide.html

>  <CAS Number> (1,509)
57-09-0

>  <ALogP> (1,509)
3.35

>  <HBA_Count> (1,509)
0

>  <HBD_Count> (1,509)
0

>  <Num_RotatableBonds> (1,509)
15

>  <Name> (1,509)
cetrimonium bromide.cdx

$$$$
DBeQ.cdx
csChFnd80/10191617512D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
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>  <Formula> (1,510)
C22H20N4

>  <MolWeight> (1,510)
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>  <Item Name> (1,510)
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>  <Catalog Number> (1,510)
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>  <Synonyms> (1,510)
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>  <Target> (1,510)
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>  <Form> (1,510)
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>  <URL> (1,510)
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>  <CAS Number> (1,510)
177355-84-9

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DBeQ.cdx

$$$$
Difluprednate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,511)
1512

>  <Formula> (1,511)
C27H34F2O7

>  <MolWeight> (1,511)
508.5514664

>  <Item Name> (1,511)
Difluprednate

>  <Catalog Number> (1,511)
S4095

>  <Synonyms> (1,511)
N/A

>  <Target> (1,511)
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>  <Form> (1,511)
Free Base

>  <URL> (1,511)
http://www.selleckchem.com/products/difluprednate.html

>  <CAS Number> (1,511)
23674-86-4

>  <ALogP> (1,511)
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>  <HBD_Count> (1,511)
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>  <Num_RotatableBonds> (1,511)
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>  <Name> (1,511)
Difluprednate.cdx

$$$$
Diminazene aceturate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,512)
1513

>  <Formula> (1,512)
C22H29N9O6

>  <MolWeight> (1,512)
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>  <Item Name> (1,512)
Diminazene Aceturate

>  <Catalog Number> (1,512)
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>  <Synonyms> (1,512)
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>  <Target> (1,512)
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>  <Form> (1,512)
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>  <URL> (1,512)
http://www.selleckchem.com/products/diminazene-aceturate.html

>  <CAS Number> (1,512)
908-54-3

>  <ALogP> (1,512)
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>  <Name> (1,512)
Diminazene aceturate.cdx

$$$$
Droperidol.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,513)
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>  <Formula> (1,513)
C22H22FN3O2

>  <MolWeight> (1,513)
379.4273832

>  <Item Name> (1,513)
Droperidol

>  <Catalog Number> (1,513)
S4096

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
Others

>  <Form> (1,513)
Free Base

>  <URL> (1,513)
http://www.selleckchem.com/products/droperidol.html

>  <CAS Number> (1,513)
548-73-2

>  <ALogP> (1,513)
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Droperidol.cdx

$$$$
Dydrogesterone.cdx
csChFnd80/10191617512D

 27 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,514)
1515

>  <Formula> (1,514)
C21H28O2

>  <MolWeight> (1,514)
312.44582

>  <Item Name> (1,514)
Dydrogesterone

>  <Catalog Number> (1,514)
S4097

>  <Synonyms> (1,514)
N/A

>  <Target> (1,514)
Others

>  <Form> (1,514)
Free Base

>  <URL> (1,514)
http://www.selleckchem.com/products/dydrogesterone.html

>  <CAS Number> (1,514)
152-62-5

>  <ALogP> (1,514)
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>  <Name> (1,514)
Dydrogesterone.cdx

$$$$
Eprosartan mesylate.cdx
csChFnd80/10191617512D

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 13  9  1  0  0  0  0
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M  END
>  <Mol_ID> (1,515)
1516

>  <Formula> (1,515)
C24H28N2O7S2

>  <MolWeight> (1,515)
520.61832

>  <Item Name> (1,515)
Eprosartan Mesylate

>  <Catalog Number> (1,515)
S4102

>  <Synonyms> (1,515)
N/A

>  <Target> (1,515)
Others

>  <Form> (1,515)
Free Base

>  <URL> (1,515)
http://www.selleckchem.com/products/eprosartan-mesylate.html

>  <CAS Number> (1,515)
144143-96-4

>  <ALogP> (1,515)
4.418

>  <HBA_Count> (1,515)
3

>  <HBD_Count> (1,515)
0

>  <Num_RotatableBonds> (1,515)
10

>  <Name> (1,515)
Eprosartan mesylate.cdx

$$$$
Esmolol hydrochloride.cdx
csChFnd80/10191617512D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,516)
1517

>  <Formula> (1,516)
C16H26ClNO4

>  <MolWeight> (1,516)
331.83494

>  <Item Name> (1,516)
Esmolol HCl

>  <Catalog Number> (1,516)
S4100

>  <Synonyms> (1,516)
N/A

>  <Target> (1,516)
Others

>  <Form> (1,516)
HCl

>  <URL> (1,516)
http://www.selleckchem.com/products/esmolol-hcl.html

>  <CAS Number> (1,516)
81161-17-3, 81147-92-4(free base)

>  <ALogP> (1,516)
2.36

>  <HBA_Count> (1,516)
3

>  <HBD_Count> (1,516)
2

>  <Num_RotatableBonds> (1,516)
10

>  <Name> (1,516)
Esmolol hydrochloride.cdx

$$$$
Fenspiride hydrochloride.cdx
csChFnd80/10191617512D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,517)
1518

>  <Formula> (1,517)
C15H21ClN2O2

>  <MolWeight> (1,517)
296.79244

>  <Item Name> (1,517)
Fenspiride HCl
Fenspiride HCl

>  <Catalog Number> (1,517)
S4090

>  <Synonyms> (1,517)
N/A

>  <Target> (1,517)
Others

>  <Form> (1,517)
HCl

>  <URL> (1,517)
http://www.selleckchem.com/products/Fenspiride-hcl.html

>  <CAS Number> (1,517)
5053-08-7, 5053-06-5(free base)

>  <ALogP> (1,517)
2.089

>  <HBA_Count> (1,517)
2

>  <HBD_Count> (1,517)
1

>  <Num_RotatableBonds> (1,517)
3

>  <Name> (1,517)
Fenspiride hydrochloride.cdx

$$$$
flumethasone.cdx
csChFnd80/10191617512D

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flumethasone.cdx

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GDC-0152.cdx
csChFnd80/10191617512D

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GDC-0152.cdx

$$$$
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csChFnd80/10191617512D

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>  <Form> (1,520)
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>  <URL> (1,520)
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>  <CAS Number> (1,520)
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>  <Name> (1,520)
Halcinonide.cdx

$$$$
halobetasol propionate .cdx
csChFnd80/10191617512D

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>  <URL> (1,521)
http://www.selleckchem.com/products/halobetasol-propionate.html

>  <CAS Number> (1,521)
66852-54-8

>  <ALogP> (1,521)
3.797

>  <HBA_Count> (1,521)
4

>  <HBD_Count> (1,521)
1

>  <Num_RotatableBonds> (1,521)
5

>  <Name> (1,521)
halobetasol propionate .cdx

$$$$
ifenprodil tartrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,522)
1523

>  <Formula> (1,522)
C46H60N2O10

>  <MolWeight> (1,522)
800.976

>  <Item Name> (1,522)
Ifenprodil Tartrate

>  <Catalog Number> (1,522)
S4091

>  <Synonyms> (1,522)
N/A

>  <Target> (1,522)
Others

>  <Form> (1,522)
Tartrate

>  <URL> (1,522)
http://www.selleckchem.com/products/ifenprodil-tartrate.html

>  <CAS Number> (1,522)
23210-58-4

>  <ALogP> (1,522)
0.638

>  <HBA_Count> (1,522)
2

>  <HBD_Count> (1,522)
6

>  <Num_RotatableBonds> (1,522)
13

>  <Name> (1,522)
ifenprodil tartrate.cdx

$$$$
levobetaxolol hydrochloride.cdx
csChFnd80/10191617512D

 23 23  0  0  0  0  0  0  0  0999 V2000
    9.8710    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,523)
1524

>  <Formula> (1,523)
C18H30ClNO3

>  <MolWeight> (1,523)
343.8887

>  <Item Name> (1,523)
Levobetaxolol HCl

>  <Catalog Number> (1,523)
S4085

>  <Synonyms> (1,523)
N/A

>  <Target> (1,523)
Others

>  <Form> (1,523)
HCl

>  <URL> (1,523)
http://www.selleckchem.com/products/levobetaxolol-hcl.html

>  <CAS Number> (1,523)
116209-55-3, 93221-48-8(free base)

>  <ALogP> (1,523)
2.959

>  <HBA_Count> (1,523)
2

>  <HBD_Count> (1,523)
2

>  <Num_RotatableBonds> (1,523)
11

>  <Name> (1,523)
levobetaxolol hydrochloride.cdx

$$$$
lomerizine hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,524)
1525

>  <Formula> (1,524)
C27H32Cl2F2N2O3

>  <MolWeight> (1,524)
541.4573864

>  <Item Name> (1,524)
Lomerizine HCl

>  <Catalog Number> (1,524)
S4084

>  <Synonyms> (1,524)
N/A

>  <Target> (1,524)
Others

>  <Form> (1,524)
HCl

>  <URL> (1,524)
http://www.selleckchem.com/products/lomerizine-hcl.html

>  <CAS Number> (1,524)
101477-54-7, 101477-55-8(free base)

>  <ALogP> (1,524)
6.182

>  <HBA_Count> (1,524)
3

>  <HBD_Count> (1,524)
0

>  <Num_RotatableBonds> (1,524)
8

>  <Name> (1,524)
lomerizine hydrochloride.cdx

$$$$
loxapine succinate.cdx
csChFnd80/10191617512D

 31 33  0  0  0  0  0  0  0  0999 V2000
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E-64.cdx
csChFnd80/10191617512D

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Cysteine Protease

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66701-25-5

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$$$$
Pramoxine hydrochloride.cdx
csChFnd80/10191617512D

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N/A

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>  <Form> (1,528)
N/A

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$$$$
PYR 41.cdx
csChFnd80/10191617512D

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E1 Activating

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$$$$
spiramycin.cdx
csChFnd80/10191617512D

 59 62  0  0  0  0  0  0  0  0999 V2000
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    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4744    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8919    6.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3157    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3157    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1033    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8909    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1033    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7322    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9446    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 17  2  0  0  0  0
  4 18  2  0  0  0  0
  9 19  1  0  0  0  0
  2 20  1  6  0  0  0
  7 21  1  6  0  0  0
  8  9  1  6  0  0  0
 10 22  1  6  0  0  0
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 51 56  1  1  0  0  0
 51 57  1  6  0  0  0
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M  END
>  <Mol_ID> (1,530)
1531

>  <Formula> (1,530)
C43H74N2O14

>  <MolWeight> (1,530)
843.05266

>  <Item Name> (1,530)
Spiramycin

>  <Catalog Number> (1,530)
S4082

>  <Synonyms> (1,530)
N/A

>  <Target> (1,530)
Others

>  <Form> (1,530)
Free Base

>  <URL> (1,530)
http://www.selleckchem.com/products/spiramycin.html

>  <CAS Number> (1,530)
8025-81-8

>  <ALogP> (1,530)
2.049

>  <HBA_Count> (1,530)
10

>  <HBD_Count> (1,530)
3

>  <Num_RotatableBonds> (1,530)
11

>  <Name> (1,530)
spiramycin.cdx

$$$$
Voglibose.cdx
csChFnd80/10191617512D

 18 18  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0  0
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M  END
>  <Mol_ID> (1,531)
1532

>  <Formula> (1,531)
C10H21NO7

>  <MolWeight> (1,531)
267.27624

>  <Item Name> (1,531)
Voglibose

>  <Catalog Number> (1,531)
S4101

>  <Synonyms> (1,531)
N/A

>  <Target> (1,531)
Others

>  <Form> (1,531)
Free Base

>  <URL> (1,531)
http://www.selleckchem.com/products/voglibose.html

>  <CAS Number> (1,531)
83480-29-9

>  <ALogP> (1,531)
-4.083

>  <HBA_Count> (1,531)
0

>  <HBD_Count> (1,531)
7

>  <Num_RotatableBonds> (1,531)
5

>  <Name> (1,531)
Voglibose.cdx

$$$$
Bromosporine.cdx
csChFnd80/10191617512D

 28 30  0  0  0  0  0  0  0  0999 V2000
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 18  7  1  0  0  0  0
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 21 16  2  0  0  0  0
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M  END
>  <Mol_ID> (1,532)
1533

>  <Formula> (1,532)
C17H20N6O4S

>  <MolWeight> (1,532)
404.4435

>  <Item Name> (1,532)
Bromosporine

>  <Catalog Number> (1,532)
S7233

>  <Synonyms> (1,532)
N/A

>  <Target> (1,532)
Epigenetic Reader Domain

>  <Form> (1,532)
Free Base

>  <URL> (1,532)
http://www.selleckchem.com/products/bromosporine.html

>  <ALogP> (1,532)
1.57

>  <HBA_Count> (1,532)
7

>  <HBD_Count> (1,532)
2

>  <Num_RotatableBonds> (1,532)
6

>  <Name> (1,532)
Bromosporine.cdx

$$$$
Azaperone.cdx
csChFnd80/10191617512D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <Item Name> (1,533)
Azaperone

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S4219

>  <Synonyms> (1,533)
N/A

>  <Target> (1,533)
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>  <Form> (1,533)
Free Base

>  <URL> (1,533)
http://www.selleckchem.com/products/azaperone.html

>  <CAS Number> (1,533)
1649-18-9

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Azaperone.cdx

$$$$
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csChFnd80/10191617512D

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M  END
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1535

>  <Formula> (1,534)
C17H12Br2O3

>  <MolWeight> (1,534)
424.08338

>  <Item Name> (1,534)
Benzbromarone

>  <Catalog Number> (1,534)
S4221

>  <Synonyms> (1,534)
N/A

>  <Target> (1,534)
Others

>  <Form> (1,534)
Free Base

>  <URL> (1,534)
http://www.selleckchem.com/products/benzbromarone.html

>  <CAS Number> (1,534)
3562-84-3

>  <ALogP> (1,534)
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Benzbromarone .cdx

$$$$
Benzethonium chloride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,535)
1536

>  <Formula> (1,535)
C27H42ClNO2

>  <MolWeight> (1,535)
448.08088

>  <Item Name> (1,535)
Benzethonium chloride

>  <Catalog Number> (1,535)
S4162

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
Others

>  <Form> (1,535)
Chloride

>  <URL> (1,535)
http://www.selleckchem.com/products/benzethonium-chloride.html

>  <CAS Number> (1,535)
121-54-0

>  <ALogP> (1,535)
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Benzethonium chloride.cdx

$$$$
Benzocaine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,536)
1537

>  <Formula> (1,536)
C9H11NO2

>  <MolWeight> (1,536)
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>  <Item Name> (1,536)
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>  <Catalog Number> (1,536)
S4210

>  <Synonyms> (1,536)
N/A

>  <Target> (1,536)
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>  <Form> (1,536)
Free Base

>  <URL> (1,536)
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>  <CAS Number> (1,536)
94-09-7

>  <ALogP> (1,536)
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>  <Name> (1,536)
Benzocaine.cdx

$$$$
Benzoic acid .cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,537)
1538

>  <Formula> (1,537)
C7H6O2

>  <MolWeight> (1,537)
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>  <Item Name> (1,537)
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>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
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>  <Form> (1,537)
Free Base

>  <URL> (1,537)
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>  <Name> (1,537)
Benzoic acid .cdx

$$$$
Benzylpenicillin sodium.cdx
csChFnd80/10191617512D

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1539

>  <Formula> (1,538)
C16H17N2NaO4S

>  <MolWeight> (1,538)
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>  <Item Name> (1,538)
Benzylpenicillin sodium

>  <Catalog Number> (1,538)
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N/A

>  <Target> (1,538)
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>  <Form> (1,538)
Sodium

>  <URL> (1,538)
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69-57-8

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Benzylpenicillin sodium.cdx

$$$$
Bezafibrate .cdx
csChFnd80/10191617512D

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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M  END
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fidaxomicin.cdx

$$$$
Fluorometholone Acetate.cdx
csChFnd80/10191617512D

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Fluorometholone Acetate.cdx

$$$$
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csChFnd80/10191617512D

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$$$$
Liothyronine Sodium.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,549)
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>  <Formula> (1,549)
C15H11I3NNaO4

>  <MolWeight> (1,549)
672.95532

>  <Item Name> (1,549)
Liothyronine Sodium

>  <Catalog Number> (1,549)
S4217

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
Others

>  <Form> (1,549)
Free Base

>  <URL> (1,549)
http://www.selleckchem.com/products/liothyronine-sodium.html

>  <CAS Number> (1,549)
55-06-1

>  <ALogP> (1,549)
2.452

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5

>  <Name> (1,549)
Liothyronine Sodium.cdx

$$$$
mevastatin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,550)
1551

>  <Formula> (1,550)
C23H34O5

>  <MolWeight> (1,550)
390.51306

>  <Item Name> (1,550)
Mevastatin

>  <Catalog Number> (1,550)
S4223

>  <Synonyms> (1,550)
N/A

>  <Target> (1,550)
Others

>  <Form> (1,550)
Free Base

>  <URL> (1,550)
http://www.selleckchem.com/products/mevastatin.html

>  <CAS Number> (1,550)
73573-88-3

>  <ALogP> (1,550)
3.966

>  <HBA_Count> (1,550)
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>  <HBD_Count> (1,550)
1

>  <Num_RotatableBonds> (1,550)
7

>  <Name> (1,550)
mevastatin.cdx

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,551)
1552

>  <Formula> (1,551)
C11H18ClNO

>  <MolWeight> (1,551)
215.71972

>  <Item Name> (1,551)
Mexiletine HCl

>  <Catalog Number> (1,551)
S4225

>  <Synonyms> (1,551)
N/A

>  <Target> (1,551)
Others

>  <Form> (1,551)
HCl

>  <URL> (1,551)
http://www.selleckchem.com/products/mexiletine-hcl.html

>  <CAS Number> (1,551)
5370-01-4

>  <ALogP> (1,551)
2.716

>  <HBA_Count> (1,551)
1

>  <HBD_Count> (1,551)
1

>  <Num_RotatableBonds> (1,551)
3

>  <Name> (1,551)
Mexiletine Hydrochloride.cdx

$$$$
Montelukast sodium.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,552)
1553

>  <Formula> (1,552)
C35H35ClNNaO3S

>  <MolWeight> (1,552)
608.16507

>  <Item Name> (1,552)
Montelukast Sodium

>  <Catalog Number> (1,552)
S4211

>  <Synonyms> (1,552)
N/A

>  <Target> (1,552)
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>  <Form> (1,552)
Sodium

>  <URL> (1,552)
http://www.selleckchem.com/products/montelukast-sodium.html

>  <CAS Number> (1,552)
151767-02-1

>  <ALogP> (1,552)
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>  <HBA_Count> (1,552)
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>  <HBD_Count> (1,552)
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>  <Name> (1,552)
Montelukast sodium.cdx

$$$$
Nithiamide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,553)
1554

>  <Formula> (1,553)
C5H5N3O3S

>  <MolWeight> (1,553)
187.1765

>  <Item Name> (1,553)
Nithiamide

>  <Catalog Number> (1,553)
S4232

>  <Synonyms> (1,553)
N/A

>  <Target> (1,553)
Others

>  <Form> (1,553)
Free Base

>  <URL> (1,553)
http://www.selleckchem.com/products/nithiamide.html

>  <CAS Number> (1,553)
140-40-9

>  <ALogP> (1,553)
-0.034

>  <HBA_Count> (1,553)
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>  <HBD_Count> (1,553)
1

>  <Num_RotatableBonds> (1,553)
2

>  <Name> (1,553)
Nithiamide.cdx

$$$$
NSC 405020.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,554)
1555

>  <Formula> (1,554)
C12H15Cl2NO

>  <MolWeight> (1,554)
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>  <Item Name> (1,554)
NSC 405020

>  <Catalog Number> (1,554)
S8072

>  <Synonyms> (1,554)
STK029746

>  <Target> (1,554)
MMP

>  <Form> (1,554)
Free Base

>  <URL> (1,554)
http://www.selleckchem.com/products/nsc-405020.html

>  <CAS Number> (1,554)
7497-07-6

>  <ALogP> (1,554)
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>  <HBA_Count> (1,554)
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>  <HBD_Count> (1,554)
1

>  <Num_RotatableBonds> (1,554)
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>  <Name> (1,554)
NSC 405020.cdx

$$$$
Oxaprozin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,555)
1556

>  <Formula> (1,555)
C18H15NO3

>  <MolWeight> (1,555)
293.3166

>  <Item Name> (1,555)
Oxaprozin

>  <Catalog Number> (1,555)
S4230

>  <Synonyms> (1,555)
N/A

>  <Target> (1,555)
Others

>  <Form> (1,555)
Free Base

>  <URL> (1,555)
http://www.selleckchem.com/products/oxaprozin.html

>  <CAS Number> (1,555)
21256-18-8

>  <ALogP> (1,555)
3.59

>  <HBA_Count> (1,555)
3

>  <HBD_Count> (1,555)
0

>  <Num_RotatableBonds> (1,555)
5

>  <Name> (1,555)
Oxaprozin.cdx

$$$$
Oxybuprocaine HCl.cdx
csChFnd80/10191617512D

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    4.2137    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,556)
1557

>  <Formula> (1,556)
C17H29ClN2O3

>  <MolWeight> (1,556)
344.87676

>  <Item Name> (1,556)
Oxybuprocaine HCl

>  <Catalog Number> (1,556)
S4229

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
Others

>  <Form> (1,556)
HCl

>  <URL> (1,556)
http://www.selleckchem.com/products/oxybuprocaine-hcl.html

>  <CAS Number> (1,556)
5987-82-6

>  <ALogP> (1,556)
3.469

>  <HBA_Count> (1,556)
3

>  <HBD_Count> (1,556)
1

>  <Num_RotatableBonds> (1,556)
11

>  <Name> (1,556)
Oxybuprocaine HCl.cdx

$$$$
pheniramine maleate .cdx
csChFnd80/10191617512D

 26 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,557)
1558

>  <Formula> (1,557)
C20H24N2O4

>  <MolWeight> (1,557)
356.41556

>  <Item Name> (1,557)
Pheniramine Maleate

>  <Catalog Number> (1,557)
S4045

>  <Synonyms> (1,557)
N/A

>  <Target> (1,557)
Others

>  <Form> (1,557)
Maleate

>  <URL> (1,557)
http://www.selleckchem.com/products/pheniramine-maleate.html

>  <CAS Number> (1,557)
132-20-7

>  <ALogP> (1,557)
0.036

>  <HBA_Count> (1,557)
3

>  <HBD_Count> (1,557)
0

>  <Num_RotatableBonds> (1,557)
7

>  <Name> (1,557)
pheniramine maleate .cdx

$$$$
Pilocarpine HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,558)
1559

>  <Formula> (1,558)
C11H17ClN2O2

>  <MolWeight> (1,558)
244.71788

>  <Item Name> (1,558)
Pilocarpine HCl

>  <Catalog Number> (1,558)
S4231

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
Others

>  <Form> (1,558)
HCl

>  <URL> (1,558)
http://www.selleckchem.com/products/pilocarpine-hcl.html

>  <CAS Number> (1,558)
54-71-7

>  <ALogP> (1,558)
1.347

>  <HBA_Count> (1,558)
3

>  <HBD_Count> (1,558)
0

>  <Num_RotatableBonds> (1,558)
3

>  <Name> (1,558)
Pilocarpine HCl.cdx

$$$$
Piperacillin Sodium.cdx
csChFnd80/10191617512D

 37 39  0  0  0  0  0  0  0  0999 V2000
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>  <Target> (1,559)
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$$$$
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csChFnd80/10191617512D

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Tolperisone HCl.cdx

$$$$
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csChFnd80/10191617512D

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$$$$
AZD1080.cdx
csChFnd80/10191617512D

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Prucalopride succinat.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,565)
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>  <Formula> (1,565)
C22H32ClN3O7

>  <MolWeight> (1,565)
485.95838

>  <Item Name> (1,565)
Prucalopride Succinat

>  <Catalog Number> (1,565)
S4247

>  <Synonyms> (1,565)
N/A

>  <Target> (1,565)
Others

>  <Form> (1,565)
Succinat

>  <URL> (1,565)
http://www.selleckchem.com/products/prucalopride-succinat.html

>  <CAS Number> (1,565)
179474-85-2

>  <ALogP> (1,565)
-2.338

>  <HBA_Count> (1,565)
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>  <HBD_Count> (1,565)
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Prucalopride succinat.cdx

$$$$
Bromfenac sodium.cdx
csChFnd80/10191617512D

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  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,566)
1567

>  <Formula> (1,566)
C15H11BrNNaO3

>  <MolWeight> (1,566)
356.14651

>  <Item Name> (1,566)
Bromfenac Sodium

>  <Catalog Number> (1,566)
S4248

>  <Synonyms> (1,566)
N/A

>  <Target> (1,566)
Others

>  <Form> (1,566)
Sodium

>  <URL> (1,566)
http://www.selleckchem.com/products/bromfenac-sodium.html

>  <CAS Number> (1,566)
91714-93-1

>  <ALogP> (1,566)
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>  <HBA_Count> (1,566)
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>  <HBD_Count> (1,566)
1

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4

>  <Name> (1,566)
Bromfenac sodium.cdx

$$$$
Flopropione.cdx
csChFnd80/10191617512D

 13 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,567)
1568

>  <Formula> (1,567)
C9H10O4

>  <MolWeight> (1,567)
182.1733

>  <Item Name> (1,567)
Flopropione

>  <Catalog Number> (1,567)
S4249

>  <Synonyms> (1,567)
N/A

>  <Target> (1,567)
Others

>  <Form> (1,567)
Free Base

>  <URL> (1,567)
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>  <CAS Number> (1,567)
2295-58-1

>  <ALogP> (1,567)
1.51

>  <HBA_Count> (1,567)
1

>  <HBD_Count> (1,567)
3

>  <Num_RotatableBonds> (1,567)
2

>  <Name> (1,567)
Flopropione.cdx

$$$$
S4246.cdx
csChFnd80/10191617512D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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A   12
relative stereochemistry
M  END
>  <Mol_ID> (1,568)
1569

>  <Formula> (1,568)
C9H12ClNR

>  <MolWeight> (1,568)
169.65128

>  <Item Name> (1,568)
Tranylcypromine (2-PCPA) HCl

>  <Catalog Number> (1,568)
S4246

>  <Synonyms> (1,568)
N/A

>  <Target> (1,568)
MAO

>  <Form> (1,568)
Salt

>  <URL> (1,568)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

>  <CAS Number> (1,568)
4548-34-9

>  <ALogP> (1,568)
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>  <HBA_Count> (1,568)
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>  <HBD_Count> (1,568)
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1

>  <Name> (1,568)
S4246.cdx

$$$$
Sulfamethoxypyridazine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,569)
1570

>  <Formula> (1,569)
C11H12N4O3S

>  <MolWeight> (1,569)
280.30298

>  <Item Name> (1,569)
Sulfamethoxypyridazine

>  <Catalog Number> (1,569)
S4250

>  <Synonyms> (1,569)
N/A

>  <Target> (1,569)
Others

>  <Form> (1,569)
Free Base

>  <URL> (1,569)
http://www.selleckchem.com/products/sulfamethoxypyridazine.html

>  <CAS Number> (1,569)
80-35-3

>  <ALogP> (1,569)
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>  <HBA_Count> (1,569)
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>  <HBD_Count> (1,569)
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>  <Num_RotatableBonds> (1,569)
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>  <Name> (1,569)
Sulfamethoxypyridazine.cdx

$$$$
Phenothiazine.cdx
csChFnd80/10191617512D

 14 16  0  0  0  0  0  0  0  0999 V2000
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M  END
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C12H9NS

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Phenothiazine

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92-84-2

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Phenothiazine.cdx

$$$$
Mechlorethamine HCl.cdx
csChFnd80/10191617512D

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N/A

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HCl

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Mechlorethamine HCl.cdx

$$$$
Epinastine HCl.cdx
csChFnd80/10191617512D

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C16H16ClN3

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Epinastine HCl

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S4253

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>  <Target> (1,572)
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HCl

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Epinastine HCl.cdx

$$$$
AZD3514.cdx
csChFnd80/10191617512D

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C25H32F3N7O2

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Androgen Receptor

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AZD3514.cdx

$$$$
PD123319.cdx
csChFnd80/10191617512D

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PD123319.cdx

$$$$
SKI II (SphK-I2).cdx
csChFnd80/10191617512D

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C15H11ClN2OS

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SKI II

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S7176

>  <Synonyms> (1,575)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (1,575)
S1P Receptor

>  <Form> (1,575)
Free Base

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http://www.selleckchem.com/products/ski-ii.html

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312636-16-1

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SKI II (SphK-I2).cdx

$$$$
HA14-1.cdx
csChFnd80/10191617512D

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1577

>  <Formula> (1,576)
C17H17BrN2O5

>  <MolWeight> (1,576)
409.23128

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HA14-1

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S1071

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HA141

>  <Target> (1,576)
Bcl-2

>  <Form> (1,576)
Free Base

>  <URL> (1,576)
http://www.selleckchem.com/products/HA14-1.html

>  <CAS Number> (1,576)
65673-63-4

>  <ALogP> (1,576)
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HA14-1.cdx

$$$$
CEPHALEXIN (cephalexin).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,577)
1578

>  <Formula> (1,577)
C16H17N3O4S

>  <MolWeight> (1,577)
347.38888

>  <Item Name> (1,577)
Cephalexin (Cefalexin)

>  <Catalog Number> (1,577)
S1502

>  <Synonyms> (1,577)
Cefalexin, Alcephin, Cefablan, keflex,Cefadin, Tepaxin

>  <Target> (1,577)
Others

>  <Form> (1,577)
Free Base

>  <URL> (1,577)
http://www.selleckchem.com/products/Cephalexin-(Cefalexin).html

>  <CAS Number> (1,577)
15686-71-2

>  <ALogP> (1,577)
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>  <Name> (1,577)
CEPHALEXIN (cephalexin).cdx

$$$$
Mitoxantrone.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,578)
1579

>  <Formula> (1,578)
C22H28N4O6

>  <MolWeight> (1,578)
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>  <Item Name> (1,578)
Mitoxantrone

>  <Catalog Number> (1,578)
S1889

>  <Synonyms> (1,578)
Novantrone

>  <Target> (1,578)
Topoisomerase

>  <Form> (1,578)
Free Base

>  <URL> (1,578)
http://www.selleckchem.com/products/Mitoxantrone.html

>  <CAS Number> (1,578)
65271-80-9

>  <ALogP> (1,578)
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>  <Name> (1,578)
Mitoxantrone.cdx

$$$$
Bazedoxifene acetate.cdx
csChFnd80/10191617512D

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M  END
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C32H38N2O5

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Bazedoxifene acetate

>  <Catalog Number> (1,579)
S2167

>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
Estrogen/progestogen Receptor

>  <Form> (1,579)
Acetate

>  <URL> (1,579)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

>  <CAS Number> (1,579)
198481-33-3

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Bazedoxifene acetate.cdx

$$$$
Aloe-emodin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,580)
1581

>  <Formula> (1,580)
C15H10O5

>  <MolWeight> (1,580)
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>  <Item Name> (1,580)
Aloe-emodin

>  <Catalog Number> (1,580)
S2259

>  <Synonyms> (1,580)
N/A

>  <Target> (1,580)
Others

>  <Form> (1,580)
Free Base

>  <URL> (1,580)
http://www.selleckchem.com/products/Aloe-emodin.html

>  <CAS Number> (1,580)
481-72-1

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3

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Aloe-emodin.cdx

$$$$
OC000459.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,581)
1582

>  <Formula> (1,581)
C21H17FN2O2

>  <MolWeight> (1,581)
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OC000459

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N/A

>  <Target> (1,581)
GPR
GPR

>  <Form> (1,581)
Free Base

>  <URL> (1,581)
http://www.selleckchem.com/products/oc000459.html

>  <CAS Number> (1,581)
851723-84-7, 950688-14-9 (sodium salt)

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>  <Name> (1,581)
OC000459.cdx

$$$$
Verapamil HCl.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,582)
1583

>  <Formula> (1,582)
C27H39ClN2O4

>  <MolWeight> (1,582)
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>  <Item Name> (1,582)
Verapamil HCl

>  <Catalog Number> (1,582)
S4202

>  <Synonyms> (1,582)
N/A

>  <Target> (1,582)
Others

>  <Form> (1,582)
HCl

>  <URL> (1,582)
http://www.selleckchem.com/products/verapami-hcl.html

>  <CAS Number> (1,582)
152-11-4

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>  <Name> (1,582)
Verapamil HCl.cdx

$$$$
VX-745.cdx
csChFnd80/10191617512D

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HCl

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$$$$
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JAK

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csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,606)
1607

>  <Formula> (1,606)
C28H40BrN7O4

>  <MolWeight> (1,606)
618.5657

>  <Item Name> (1,606)
SGC 0946

>  <Catalog Number> (1,606)
S7079

>  <Synonyms> (1,606)
N/A

>  <Target> (1,606)
Histone Methyltransferase

>  <Form> (1,606)
Free Base

>  <URL> (1,606)
http://www.selleckchem.com/products/sgc-0946.html

>  <ALogP> (1,606)
3.278

>  <HBA_Count> (1,606)
4

>  <HBD_Count> (1,606)
5

>  <Num_RotatableBonds> (1,606)
10

>  <Name> (1,606)
SGC 0946.cdx

$$$$
Erastin.cdx
csChFnd80/10191617512D

 39 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,607)
1608

>  <Formula> (1,607)
C30H31ClN4O4

>  <MolWeight> (1,607)
547.04454

>  <Item Name> (1,607)
Erastin

>  <Catalog Number> (1,607)
S7242

>  <Synonyms> (1,607)
N/A

>  <Target> (1,607)
Ferroptosis

>  <Form> (1,607)
Free Base

>  <URL> (1,607)
http://www.selleckchem.com/products/erastin.html

>  <CAS Number> (1,607)
571203-78-6

>  <ALogP> (1,607)
4.815

>  <HBA_Count> (1,607)
5

>  <HBD_Count> (1,607)
0

>  <Num_RotatableBonds> (1,607)
8

>  <Name> (1,607)
Erastin.cdx

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/10191617512D

 22 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,608)
1609

>  <Formula> (1,608)
C14H11Cl3N2O3

>  <MolWeight> (1,608)
361.60774

>  <Item Name> (1,608)
RI-1

>  <Catalog Number> (1,608)
S8077

>  <Synonyms> (1,608)
RAD51 inhibitor 1

>  <Target> (1,608)
Others

>  <Form> (1,608)
Free Base

>  <URL> (1,608)
http://www.selleckchem.com/products/ri-1.html

>  <CAS Number> (1,608)
415713-60-9

>  <ALogP> (1,608)
2.544

>  <HBA_Count> (1,608)
3

>  <HBD_Count> (1,608)
0

>  <Num_RotatableBonds> (1,608)
2

>  <Name> (1,608)
RAD51 inhibitor RI-1.cdx

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,609)
1610

>  <Formula> (1,609)
C8H7NO2S

>  <MolWeight> (1,609)
181.21168

>  <Item Name> (1,609)
Pifithrin-¦Ì

>  <Catalog Number> (1,609)
S2930

>  <Synonyms> (1,609)
NSC 303580, PFT¦Ì

>  <Target> (1,609)
p53

>  <Form> (1,609)
Free Base

>  <URL> (1,609)
http://www.selleckchem.com/products/pifithrin-u.html

>  <CAS Number> (1,609)
64984-31-2

>  <ALogP> (1,609)
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>  <HBD_Count> (1,609)
1

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2

>  <Name> (1,609)
Pifithrin-¦Ì.cdx

$$$$
AZD1981.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,614)
1615

>  <Formula> (1,614)
C30H22N4O2

>  <MolWeight> (1,614)
470.52128

>  <Item Name> (1,614)
ETP-46464

>  <Catalog Number> (1,614)
S8050

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
mTOR

>  <Form> (1,614)
Free Base

>  <URL> (1,614)
http://www.selleckchem.com/products/etp-46464.html

>  <CAS Number> (1,614)
1345675-02-6

>  <ALogP> (1,614)
5.813

>  <HBA_Count> (1,614)
4

>  <HBD_Count> (1,614)
0

>  <Num_RotatableBonds> (1,614)
3

>  <Name> (1,614)
ETP-46464.cdx

$$$$
Golgicide A.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,615)
1616

>  <Formula> (1,615)
C17H14F2N2

>  <MolWeight> (1,615)
284.3032664

>  <Item Name> (1,615)
Golgicide A

>  <Catalog Number> (1,615)
S7266

>  <Synonyms> (1,615)
N/A

>  <Target> (1,615)
ATPase

>  <Form> (1,615)
Free Base

>  <URL> (1,615)
http://www.selleckchem.com/products/golgicide-a.html

>  <CAS Number> (1,615)
1139889-93-2

>  <ALogP> (1,615)
3.253

>  <HBA_Count> (1,615)
1

>  <HBD_Count> (1,615)
1

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1

>  <Name> (1,615)
Golgicide A.cdx

$$$$
XL388.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,616)
1617

>  <Formula> (1,616)
C23H22FN3O4S

>  <MolWeight> (1,616)
455.5018832

>  <Item Name> (1,616)
XL388

>  <Catalog Number> (1,616)
S7035

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
mTOR

>  <Form> (1,616)
Free Base

>  <URL> (1,616)
http://www.selleckchem.com/products/xl388.html

>  <CAS Number> (1,616)
1251156-08-7

>  <ALogP> (1,616)
3.007

>  <HBA_Count> (1,616)
5

>  <HBD_Count> (1,616)
1

>  <Num_RotatableBonds> (1,616)
3

>  <Name> (1,616)
XL388.cdx

$$$$
CO-1686(AVL-301).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,617)
1618

>  <Formula> (1,617)
C27H28F3N7O3

>  <MolWeight> (1,617)
555.5515296

>  <Item Name> (1,617)
Rociletinib (CO-1686, AVL-301)

>  <Catalog Number> (1,617)
S7284

>  <Synonyms> (1,617)
CNX-419, AVL-301

>  <Target> (1,617)
EGFR

>  <Form> (1,617)
Free Base

>  <URL> (1,617)
http://www.selleckchem.com/products/co-1686.html

>  <CAS Number> (1,617)
1374640-70-6

>  <ALogP> (1,617)
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>  <HBA_Count> (1,617)
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3

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>  <Name> (1,617)
CO-1686(AVL-301).cdx

$$$$
EHop-016.cdx
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    4.8275    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,622)
1623

>  <Formula> (1,622)
C13H10N2

>  <MolWeight> (1,622)
194.2319

>  <Item Name> (1,622)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Catalog Number> (1,622)
S4303

>  <Synonyms> (1,622)
Aminacrine

>  <Target> (1,622)
Others

>  <Form> (1,622)
Free Base

>  <URL> (1,622)
http://www.selleckchem.com/products/9-aminoacridine.html

>  <CAS Number> (1,622)
90-45-9

>  <ALogP> (1,622)
2.606

>  <HBA_Count> (1,622)
1

>  <HBD_Count> (1,622)
1

>  <Num_RotatableBonds> (1,622)
0

>  <Name> (1,622)
aminacrine.cdx

$$$$
anisotropine methylbromide.cdx
csChFnd80/10191617512D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.3623    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2304    1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    2.7118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8833    4.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    4.7416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0079    3.3893    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4959    2.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858    3.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    4.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281    3.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1804    3.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1703    4.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2005    1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5528    1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5427    2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989    1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    4.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  6  0  0  0
  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
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,623)
1624

>  <Formula> (1,623)
C17H32BrNO2

>  <MolWeight> (1,623)
362.34548

>  <Item Name> (1,623)
anisotropine methylbromide

>  <Catalog Number> (1,623)
S4305

>  <Synonyms> (1,623)
N/A

>  <Target> (1,623)
Others

>  <Form> (1,623)
methylbromide

>  <URL> (1,623)
http://www.selleckchem.com/products/anisotropine-methylbromide.html

>  <CAS Number> (1,623)
80-50-2

>  <ALogP> (1,623)
-0.169

>  <HBA_Count> (1,623)
2

>  <HBD_Count> (1,623)
0

>  <Num_RotatableBonds> (1,623)
7

>  <Name> (1,623)
anisotropine methylbromide.cdx

$$$$
benzthiazide.cdx
csChFnd80/10191617512D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.9103    3.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9103    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    4.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    1.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    1.2110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3909    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910    1.9164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2610    0.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    4.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    4.0221    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8155    3.3216    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5136    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0281    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2405    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6653    3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4529    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6653    1.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,624)
1625

>  <Formula> (1,624)
C15H14ClN3O4S3

>  <MolWeight> (1,624)
431.93736

>  <Item Name> (1,624)
benzthiazide

>  <Catalog Number> (1,624)
S4308

>  <Synonyms> (1,624)
Benzothiazide

>  <Target> (1,624)
Others

>  <Form> (1,624)
Free Base

>  <URL> (1,624)
http://www.selleckchem.com/products/benzthiazide.html

>  <CAS Number> (1,624)
91-33-8

>  <ALogP> (1,624)
1.966

>  <HBA_Count> (1,624)
5

>  <HBD_Count> (1,624)
2

>  <Num_RotatableBonds> (1,624)
5

>  <Name> (1,624)
benzthiazide.cdx

$$$$
bephenium hydroxynaphthoate.cdx
csChFnd80/10191617512D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7204    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9328    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3609    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9609    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    6.6870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.4689    6.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4689    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0485    5.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5609    7.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    7.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1712    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    5.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    6.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4112    8.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888    8.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,625)
1626

>  <Formula> (1,625)
C28H29NO4

>  <MolWeight> (1,625)
443.53416

>  <Item Name> (1,625)
bephenium hydroxynaphthoate

>  <Catalog Number> (1,625)
S4389

>  <Synonyms> (1,625)
N/A

>  <Target> (1,625)
Others

>  <Form> (1,625)
hydroxynaphthoa

>  <URL> (1,625)
http://www.selleckchem.com/products/bephenium-hydroxynaphthoate.html

>  <CAS Number> (1,625)
3818-50-6

>  <ALogP> (1,625)
2.833

>  <HBA_Count> (1,625)
1

>  <HBD_Count> (1,625)
1

>  <Num_RotatableBonds> (1,625)
7

>  <Name> (1,625)
bephenium hydroxynaphthoate.cdx

$$$$
brucine.cdx
csChFnd80/10191617512D

 38 42  0  0  0  0  0  0  0  0999 V2000
    6.2403    8.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9402    7.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3249    7.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2333    6.4221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0039    5.3211    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1810    4.1886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7887    4.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4977    2.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505    2.9096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7101    1.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    4.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831    1.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1428    2.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    3.8958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4379    2.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3205    3.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4617    4.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4617    5.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4147    6.6880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0363    6.4146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    7.7145    6.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    6.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,626)
1627

>  <Formula> (1,626)
C23H30N2O9S

>  <MolWeight> (1,626)
510.5573

>  <Item Name> (1,626)
brucine

>  <Catalog Number> (1,626)
S4390

>  <Synonyms> (1,626)
N/A

>  <Target> (1,626)
Others

>  <Form> (1,626)
sulphate
sulph

>  <URL> (1,626)
http://www.selleckchem.com/products/brucine.html

>  <CAS Number> (1,626)
652154-10-4

>  <ALogP> (1,626)
0.298

>  <HBA_Count> (1,626)
4

>  <HBD_Count> (1,626)
0

>  <Num_RotatableBonds> (1,626)
2

>  <Name> (1,626)
brucine.cdx

$$$$
calcium gluceptate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,627)
1628

>  <Formula> (1,627)
C14H26CaO16

>  <MolWeight> (1,627)
490.42464

>  <Item Name> (1,627)
Calcium Gluceptate

>  <Catalog Number> (1,627)
S4311

>  <Synonyms> (1,627)
N/A

>  <Target> (1,627)
Others

>  <Form> (1,627)
Gluceptate

>  <URL> (1,627)
http://www.selleckchem.com/products/calcium-gluceptate.html

>  <CAS Number> (1,627)
17140-60-2

>  <ALogP> (1,627)
-6.465

>  <HBA_Count> (1,627)
4

>  <HBD_Count> (1,627)
12

>  <Num_RotatableBonds> (1,627)
16

>  <Name> (1,627)
calcium gluceptate.cdx

$$$$
camylofine chlorhydrate.cdx
csChFnd80/10191617512D

 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> (1,628)
1629

>  <Formula> (1,628)
C19H34Cl2N2O2

>  <MolWeight> (1,628)
393.39146

>  <Item Name> (1,628)
camylofine chlorhydrate

>  <Catalog Number> (1,628)
S4391

>  <Synonyms> (1,628)
Camylofine Chlorhydrate

>  <Target> (1,628)
Others

>  <Form> (1,628)
chlorhydrate

>  <URL> (1,628)
http://www.selleckchem.com/products/camylofin-chlorhydrate.html

>  <CAS Number> (1,628)
54-30-8

>  <ALogP> (1,628)
4.391

>  <HBA_Count> (1,628)
2

>  <HBD_Count> (1,628)
1

>  <Num_RotatableBonds> (1,628)
12

>  <Name> (1,628)
camylofine chlorhydrate.cdx

$$$$
carbachol.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,629)
1630

>  <Formula> (1,629)
C6H15ClN2O2

>  <MolWeight> (1,629)
182.6485

>  <Item Name> (1,629)
carbachol

>  <Catalog Number> (1,629)
S4359

>  <Synonyms> (1,629)
Carbamylcholine

>  <Target> (1,629)
Others

>  <URL> (1,629)
http://www.selleckchem.com/products/carbachol.html

>  <CAS Number> (1,629)
51-83-2

>  <ALogP> (1,629)
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>  <HBA_Count> (1,629)
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>  <HBD_Count> (1,629)
1

>  <Num_RotatableBonds> (1,629)
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>  <Name> (1,629)
carbachol.cdx

$$$$
carbadox.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,630)
1631

>  <Formula> (1,630)
C11H10N4O4

>  <MolWeight> (1,630)
262.2215

>  <Item Name> (1,630)
carbadox

>  <Catalog Number> (1,630)
S4312

>  <Synonyms> (1,630)
N/A

>  <Target> (1,630)
Others

>  <Form> (1,630)
Free Base

>  <URL> (1,630)
http://www.selleckchem.com/products/carbadox.html

>  <CAS Number> (1,630)
6804-07-5

>  <ALogP> (1,630)
-0.134

>  <HBA_Count> (1,630)
3

>  <HBD_Count> (1,630)
1

>  <Num_RotatableBonds> (1,630)
3

>  <Name> (1,630)
carbadox.cdx

$$$$
Carbenoxolone disodiuM.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,631)
1632

>  <Formula> (1,631)
C34H48Na2O7

>  <MolWeight> (1,631)
614.72026

>  <Item Name> (1,631)
Carbenoxolone disodiuM

>  <Catalog Number> (1,631)
S4368

>  <Synonyms> (1,631)
N/A

>  <Target> (1,631)
Others

>  <Form> (1,631)
disodiuM

>  <URL> (1,631)
http://www.selleckchem.com/products/carbenoxolone-sodium.html

>  <CAS Number> (1,631)
7421-40-1

>  <ALogP> (1,631)
2.933

>  <HBA_Count> (1,631)
3

>  <HBD_Count> (1,631)
0

>  <Num_RotatableBonds> (1,631)
6

>  <Name> (1,631)
Carbenoxolone disodiuM.cdx

$$$$
ceftazidime pentahydrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,632)
1633

>  <Formula> (1,632)
C22H32N6O12S2

>  <MolWeight> (1,632)
636.65248

>  <Item Name> (1,632)
ceftazidime pentahydrate

>  <Catalog Number> (1,632)
S4314

>  <Synonyms> (1,632)
N/A

>  <Target> (1,632)
Others

>  <Form> (1,632)
Pentahydrate

>  <URL> (1,632)
http://www.selleckchem.com/products/ceftazidime-pentahydrate.html

>  <CAS Number> (1,632)
78439-06-2

>  <ALogP> (1,632)
-1.729

>  <HBA_Count> (1,632)
6

>  <HBD_Count> (1,632)
2

>  <Num_RotatableBonds> (1,632)
9

>  <Name> (1,632)
ceftazidime pentahydrate.cdx

$$$$
clofoctol.cdx
csChFnd80/10191617512D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,633)
1634

>  <Formula> (1,633)
C21H26Cl2O

>  <MolWeight> (1,633)
365.33654

>  <Item Name> (1,633)
clofoctol

>  <Catalog Number> (1,633)
S4394

>  <Synonyms> (1,633)
N/A

>  <Target> (1,633)
Others

>  <Form> (1,633)
Free Base

>  <URL> (1,633)
http://www.selleckchem.com/products/clofoctol.html

>  <CAS Number> (1,633)
37693-01-9

>  <ALogP> (1,633)
7.662

>  <HBA_Count> (1,633)
0

>  <HBD_Count> (1,633)
1

>  <Num_RotatableBonds> (1,633)
5

>  <Name> (1,633)
clofoctol.cdx

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/10191617512D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,634)
1635

>  <Formula> (1,634)
C19H36ClNO2

>  <MolWeight> (1,634)
345.94764

>  <Item Name> (1,634)
DicycloMine  Hydrochloride

>  <Catalog Number> (1,634)
S4373

>  <Synonyms> (1,634)
Dicycloverine HCl

>  <Target> (1,634)
Others

>  <Form> (1,634)
Hydrochloride

>  <URL> (1,634)
http://www.selleckchem.com/products/dicyclomine-hcl.html

>  <CAS Number> (1,634)
67-92-5

>  <ALogP> (1,634)
5.487

>  <HBA_Count> (1,634)
2

>  <HBD_Count> (1,634)
0

>  <Num_RotatableBonds> (1,634)
8

>  <Name> (1,634)
DicycloMine Hydrochloride.cdx

$$$$
diperodon hydrochloride.cdx
csChFnd80/10191617512D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,635)
1636

>  <Formula> (1,635)
C22H28ClN3O4

>  <MolWeight> (1,635)
433.92842

>  <Item Name> (1,635)
diperodon hydrochloride

>  <Catalog Number> (1,635)
S4397

>  <Synonyms> (1,635)
N/A

>  <Target> (1,635)
Others

>  <Form> (1,635)
hydrochloride

>  <URL> (1,635)
http://www.selleckchem.com/products/diperodon-hcl.html

>  <CAS Number> (1,635)
537-12-2

>  <ALogP> (1,635)
4.472

>  <HBA_Count> (1,635)
4

>  <HBD_Count> (1,635)
2

>  <Num_RotatableBonds> (1,635)
9

>  <Name> (1,635)
diperodon hydrochloride.cdx

$$$$
diphenylpyraline hydrochloride.cdx
csChFnd80/10191617512D

 22 23  0  0  0  0  0  0  0  0999 V2000
    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> (1,636)
1637

>  <Formula> (1,636)
C19H24ClNO

>  <MolWeight> (1,636)
317.85296

>  <Item Name> (1,636)
diphenylpyraline hydrochloride

>  <Catalog Number> (1,636)
S4321

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
Others

>  <Form> (1,636)
hydrochloride

>  <URL> (1,636)
http://www.selleckchem.com/products/diphenylpyraline-hcl.html

>  <CAS Number> (1,636)
132-18-3

>  <ALogP> (1,636)
3.738

>  <HBA_Count> (1,636)
1

>  <HBD_Count> (1,636)
0

>  <Num_RotatableBonds> (1,636)
4

>  <Name> (1,636)
diphenylpyraline hydrochloride.cdx

$$$$
disopyramide phosphate.cdx
csChFnd80/10191617512D

 30 30  0  0  0  0  0  0  0  0999 V2000
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    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,637)
1638

>  <Formula> (1,637)
C21H32N3O5P

>  <MolWeight> (1,637)
437.469641

>  <Item Name> (1,637)
disopyramide phosphate

>  <Catalog Number> (1,637)
S4322

>  <Synonyms> (1,637)
N/A

>  <Target> (1,637)
Others

>  <Form> (1,637)
phosphate

>  <URL> (1,637)
http://www.selleckchem.com/products/disopyramide-phosphate.html

>  <CAS Number> (1,637)
22059-60-5

>  <ALogP> (1,637)
2.949

>  <HBA_Count> (1,637)
2

>  <HBD_Count> (1,637)
1

>  <Num_RotatableBonds> (1,637)
8

>  <Name> (1,637)
disopyramide phosphate.cdx

$$$$
ethoxzolamide.cdx
csChFnd80/10191617512D

 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
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 14 15  1  0  0  0  0
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M  END
>  <Mol_ID> (1,638)
1639

>  <Formula> (1,638)
C9H10N2O3S2

>  <MolWeight> (1,638)
258.3173

>  <Item Name> (1,638)
ethoxzolamide

>  <Catalog Number> (1,638)
S4326

>  <Synonyms> (1,638)
N/A

>  <Target> (1,638)
Others

>  <Form> (1,638)
Free Base

>  <URL> (1,638)
http://www.selleckchem.com/products/ethoxzolamide.html

>  <CAS Number> (1,638)
452-35-7

>  <ALogP> (1,638)
1.493

>  <HBA_Count> (1,638)
4

>  <HBD_Count> (1,638)
1

>  <Num_RotatableBonds> (1,638)
3

>  <Name> (1,638)
ethoxzolamide.cdx

$$$$
fosfomycin tromethamine .cdx
csChFnd80/10191617512D

 16 15  0  0  0  0  0  0  0  0999 V2000
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   10.5225    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9313    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,639)
1640

>  <Formula> (1,639)
C7H18NO7P

>  <MolWeight> (1,639)
259.194081

>  <Item Name> (1,639)
fosfomycin tromethamine

>  <Catalog Number> (1,639)
S4385

>  <Synonyms> (1,639)
Phosphomycin Tromethamine, Phosphonomycin Tromethamine

>  <Target> (1,639)
Others

>  <Form> (1,639)
tromethamine

>  <URL> (1,639)
http://www.selleckchem.com/products/fosfomycin-tromethamine.html

>  <CAS Number> (1,639)
78964-85-9

>  <ALogP> (1,639)
-2.699

>  <HBA_Count> (1,639)
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4

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4

>  <Name> (1,639)
fosfomycin tromethamine .cdx

$$$$
glafenine hydrochloride.cdx
csChFnd80/10191617512D

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M  END
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1641

>  <Formula> (1,640)
C19H18Cl2N2O4

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409.26322

>  <Item Name> (1,640)
glafenine hydrochloride

>  <Catalog Number> (1,640)
S4362

>  <Synonyms> (1,640)
N/A

>  <Target> (1,640)
Others

>  <Form> (1,640)
hydrochloride

>  <URL> (1,640)
http://www.selleckchem.com/products/glafenine-hcl.html

>  <CAS Number> (1,640)
65513-72-6

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>  <Name> (1,640)
glafenine hydrochloride.cdx

$$$$
IMipraMine hydrochloride.cdx
csChFnd80/10191617512D

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>  <Formula> (1,641)
C19H25ClN2

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IMipraMine hydrochloride

>  <Catalog Number> (1,641)
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>  <Synonyms> (1,641)
Melipramine HCl

>  <Target> (1,641)
Others

>  <Form> (1,641)
hydrochloride

>  <URL> (1,641)
http://www.selleckchem.com/products/imipramine-hcl.html

>  <CAS Number> (1,641)
113-52-0

>  <ALogP> (1,641)
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IMipraMine hydrochloride.cdx

$$$$
isoetharine mesylate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,642)
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>  <Formula> (1,642)
C14H25NO6S

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isoetharine mesylate

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N/A

>  <Target> (1,642)
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>  <Form> (1,642)
mesylate

>  <URL> (1,642)
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isoetharine mesylate.cdx

$$$$
isoxicam.cdx
csChFnd80/10191617512D

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C14H13N3O5S

>  <MolWeight> (1,643)
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isoxicam

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>  <Synonyms> (1,643)
N/A

>  <Target> (1,643)
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>  <Form> (1,643)
Free Base

>  <URL> (1,643)
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34552-84-6

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isoxicam.cdx

$$$$
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csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,644)
1645

>  <Formula> (1,644)
C21H26BrNO3

>  <MolWeight> (1,644)
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>  <Item Name> (1,644)
mepenzolate bromide

>  <Catalog Number> (1,644)
S4375

>  <Synonyms> (1,644)
N/A

>  <Target> (1,644)
Others

>  <Form> (1,644)
bromide

>  <URL> (1,644)
http://www.selleckchem.com/products/mepenzolate-bromide.html

>  <CAS Number> (1,644)
76-90-4

>  <ALogP> (1,644)
-1.048

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>  <Name> (1,644)
mepenzolate bromide.cdx

$$$$
mepiroxol.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,645)
1646

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C6H7NO2

>  <MolWeight> (1,645)
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>  <Item Name> (1,645)
mepiroxol

>  <Catalog Number> (1,645)
S4333

>  <Synonyms> (1,645)
N/A

>  <Target> (1,645)
Others

>  <Form> (1,645)
Free Base

>  <URL> (1,645)
http://www.selleckchem.com/products/mepiroxol.html

>  <CAS Number> (1,645)
6968-72-5

>  <ALogP> (1,645)
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1

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>  <Name> (1,645)
mepiroxol.cdx

$$$$
mesoridazine besylate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,646)
1647

>  <Formula> (1,646)
C27H32N2O4S3

>  <MolWeight> (1,646)
544.74898

>  <Item Name> (1,646)
mesoridazine besylate

>  <Catalog Number> (1,646)
S4334

>  <Synonyms> (1,646)
N/A

>  <Target> (1,646)
Others

>  <Form> (1,646)
besylate

>  <URL> (1,646)
http://www.selleckchem.com/products/mesoridazine-besylate.html

>  <CAS Number> (1,646)
32672-69-8

>  <ALogP> (1,646)
5.614

>  <HBA_Count> (1,646)
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>  <HBD_Count> (1,646)
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>  <Num_RotatableBonds> (1,646)
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>  <Name> (1,646)
mesoridazine besylate.cdx

$$$$
metaproterenol sulfate(orciprenaline sulfate).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,647)
1648

>  <Formula> (1,647)
C22H36N2O10S

>  <MolWeight> (1,647)
520.59364

>  <Item Name> (1,647)
metaproterenol sulfate

>  <Catalog Number> (1,647)
S4335

>  <Synonyms> (1,647)
Orciprenaline Sulfate

>  <Target> (1,647)
Others

>  <Form> (1,647)
sulfate

>  <URL> (1,647)
http://www.selleckchem.com/products/metaproterenol-sulfate.html

>  <CAS Number> (1,647)
5874-97-5

>  <ALogP> (1,647)
1.591

>  <HBA_Count> (1,647)
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>  <HBD_Count> (1,647)
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>  <Num_RotatableBonds> (1,647)
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>  <Name> (1,647)
metaproterenol sulfate(orciprenaline sulfate).cdx

$$$$
metaraminol bitartrate.cdx
csChFnd80/10191617512D

 22 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,648)
1649

>  <Formula> (1,648)
C13H19NO8

>  <MolWeight> (1,648)
317.29186

>  <Item Name> (1,648)
metaraminol bitartrate

>  <Catalog Number> (1,648)
S4336

>  <Synonyms> (1,648)
Metaradrine Bitartrate

>  <Target> (1,648)
Others

>  <Form> (1,648)
bitartrate

>  <URL> (1,648)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

>  <CAS Number> (1,648)
33402-03-8

>  <ALogP> (1,648)
-3.582

>  <HBA_Count> (1,648)
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>  <HBD_Count> (1,648)
5

>  <Num_RotatableBonds> (1,648)
5

>  <Name> (1,648)
metaraminol bitartrate.cdx

$$$$
meticrane.cdx
csChFnd80/10191617512D

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>  <Target> (1,649)
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$$$$
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csChFnd80/10191617512D

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>  <Formula> (1,650)
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moxalactam disodium

>  <Catalog Number> (1,650)
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>  <Synonyms> (1,650)
Latamoxef Disodium

>  <Target> (1,650)
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>  <Form> (1,650)
disodium

>  <URL> (1,650)
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>  <CAS Number> (1,650)
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moxalactam disodium.cdx

$$$$
nalmefene hydrochloride.cdx
csChFnd80/10191617512D

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>  <Target> (1,651)
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nalmefene hydrochloride.cdx

$$$$
nialamide.cdx
csChFnd80/10191617512D

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>  <URL> (1,652)
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51-12-7

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nialamide.cdx

$$$$
nicotine ditartrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,653)
1654

>  <Formula> (1,653)
C18H26N2O12

>  <MolWeight> (1,653)
462.40524

>  <Item Name> (1,653)
nicotine ditartrate

>  <Catalog Number> (1,653)
S4370

>  <Synonyms> (1,653)
http://www.selleckchem.com/products/nicotiN/A

>  <Target> (1,653)
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>  <Form> (1,653)
ditartrate

>  <URL> (1,653)
http://www.selleckchem.com/products/nicotine-ditartrate.html

>  <CAS Number> (1,653)
65-31-6

>  <ALogP> (1,653)
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nicotine ditartrate.cdx

$$$$
nifenazone.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,654)
1655

>  <Formula> (1,654)
C17H16N4O2

>  <MolWeight> (1,654)
308.33454

>  <Item Name> (1,654)
nifenazone

>  <Catalog Number> (1,654)
S4401

>  <Synonyms> (1,654)
N/A

>  <Target> (1,654)
Others

>  <Form> (1,654)
Free Base

>  <URL> (1,654)
http://www.selleckchem.com/products/nifenazone.html

>  <CAS Number> (1,654)
2139-47-1

>  <ALogP> (1,654)
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>  <HBA_Count> (1,654)
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>  <Name> (1,654)
nifenazone.cdx

$$$$
noscapine hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,655)
1656

>  <Formula> (1,655)
C22H24ClNO7

>  <MolWeight> (1,655)
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>  <Item Name> (1,655)
noscapine hydrochloride

>  <Catalog Number> (1,655)
S4363

>  <Synonyms> (1,655)
N/A

>  <Target> (1,655)
Others

>  <Form> (1,655)
hydrochloride

>  <URL> (1,655)
http://www.selleckchem.com/products/noscapine-hcl.html

>  <CAS Number> (1,655)
912-60-7

>  <ALogP> (1,655)
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>  <HBA_Count> (1,655)
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>  <HBD_Count> (1,655)
0

>  <Num_RotatableBonds> (1,655)
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>  <Name> (1,655)
noscapine hydrochloride.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,656)
1657

>  <Formula> (1,656)
C26H41NO10

>  <MolWeight> (1,656)
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>  <Item Name> (1,656)
oxelaidin citrate

>  <Catalog Number> (1,656)
S4402

>  <Synonyms> (1,656)
N/A

>  <Target> (1,656)
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>  <Form> (1,656)
citrate

>  <URL> (1,656)
http://www.selleckchem.com/products/oxeladin-citrate.html

>  <CAS Number> (1,656)
52432-72-1

>  <ALogP> (1,656)
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>  <Name> (1,656)
untitled.cdx

$$$$
oxethazaine.cdx
csChFnd80/10191617512D

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oxethazaine

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>  <Synonyms> (1,657)
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>  <Target> (1,657)
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>  <Form> (1,657)
Free Base

>  <URL> (1,657)
http://www.selleckchem.com/products/oxethazaine.html

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126-27-2

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$$$$
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csChFnd80/10191617512D

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Isonicotinic

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>  <CAS Number> (1,658)
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$$$$
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csChFnd80/10191617512D

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C13H18N4O3

>  <MolWeight> (1,659)
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pentoxifylline

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S4345

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N/A

>  <Target> (1,659)
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>  <Form> (1,659)
Free Base

>  <URL> (1,659)
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>  <CAS Number> (1,659)
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pentoxifylline.cdx

$$$$
phthalylsulfacetamide.cdx
csChFnd80/10191617512D

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>  <Formula> (1,660)
C16H14N2O6S

>  <MolWeight> (1,660)
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>  <Item Name> (1,660)
phthalylsulfacetamide

>  <Catalog Number> (1,660)
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>  <Synonyms> (1,660)
N/A

>  <Target> (1,660)
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>  <Form> (1,660)
Free Base

>  <URL> (1,660)
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>  <CAS Number> (1,660)
131-69-1

>  <ALogP> (1,660)
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phthalylsulfacetamide.cdx

$$$$
pimozide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,661)
1662

>  <Formula> (1,661)
C28H29F2N3O

>  <MolWeight> (1,661)
461.5461664

>  <Item Name> (1,661)
pimozide

>  <Catalog Number> (1,661)
S4358

>  <Synonyms> (1,661)
N/A

>  <Target> (1,661)
Others

>  <Form> (1,661)
Free Base

>  <URL> (1,661)
http://www.selleckchem.com/products/pimozide.html

>  <CAS Number> (1,661)
2062-78-4

>  <ALogP> (1,661)
5.521

>  <HBA_Count> (1,661)
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>  <HBD_Count> (1,661)
1

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>  <Name> (1,661)
pimozide.cdx

$$$$
piromidic acid.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,662)
1663

>  <Formula> (1,662)
C14H16N4O3

>  <MolWeight> (1,662)
288.30184

>  <Item Name> (1,662)
piromidic acid

>  <Catalog Number> (1,662)
S4348

>  <Synonyms> (1,662)
N/A

>  <Target> (1,662)
Others

>  <Form> (1,662)
Free Base

>  <URL> (1,662)
http://www.selleckchem.com/products/piromidic-acid.html

>  <CAS Number> (1,662)
19562-30-2

>  <ALogP> (1,662)
1.41

>  <HBA_Count> (1,662)
4

>  <HBD_Count> (1,662)
0

>  <Num_RotatableBonds> (1,662)
3

>  <Name> (1,662)
piromidic acid.cdx

$$$$
proadifen hydrochloride .cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,663)
1664

>  <Formula> (1,663)
C23H32ClNO2

>  <MolWeight> (1,663)
389.95868

>  <Item Name> (1,663)
proadifen hydrochloride

>  <Catalog Number> (1,663)
S4381

>  <Synonyms> (1,663)
SKF 525-A HCl

>  <Target> (1,663)
Others

>  <Form> (1,663)
hydrochloride

>  <URL> (1,663)
http://www.selleckchem.com/products/proadifen-hcl.html

>  <CAS Number> (1,663)
62-68-0

>  <ALogP> (1,663)
5.762

>  <HBA_Count> (1,663)
2

>  <HBD_Count> (1,663)
0

>  <Num_RotatableBonds> (1,663)
11

>  <Name> (1,663)
proadifen hydrochloride .cdx

$$$$
procodazole.cdx
csChFnd80/10191617512D

 14 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,664)
1665

>  <Formula> (1,664)
C10H10N2O2

>  <MolWeight> (1,664)
190.1986

>  <Item Name> (1,664)
procodazole

>  <Catalog Number> (1,664)
S4408

>  <Synonyms> (1,664)
N/A

>  <Target> (1,664)
Others

>  <Form> (1,664)
Free Base

>  <URL> (1,664)
http://www.selleckchem.com/products/procodazole.html

>  <CAS Number> (1,664)
23249-97-0

>  <ALogP> (1,664)
1.451

>  <HBA_Count> (1,664)
2

>  <HBD_Count> (1,664)
1

>  <Num_RotatableBonds> (1,664)
3

>  <Name> (1,664)
procodazole.cdx

$$$$
procyclidine hydrochloride.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (1,665)
1666

>  <Formula> (1,665)
C19H30ClNO

>  <MolWeight> (1,665)
323.9006

>  <Item Name> (1,665)
procyclidine hydrochloride

>  <Catalog Number> (1,665)
S4349

>  <Synonyms> (1,665)
N/A

>  <Target> (1,665)
Others

>  <Form> (1,665)
hydrochloride

>  <URL> (1,665)
http://www.selleckchem.com/products/procyclidine-hcl.html

>  <CAS Number> (1,665)
1508-76-5

>  <ALogP> (1,665)
4.343

>  <HBA_Count> (1,665)
0

>  <HBD_Count> (1,665)
0

>  <Num_RotatableBonds> (1,665)
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>  <Name> (1,665)
procyclidine hydrochloride.cdx

$$$$
ractopamine hydrochloride.cdx
csChFnd80/10191617512D

 23 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,666)
1667

>  <Formula> (1,666)
C18H24ClNO3

>  <MolWeight> (1,666)
337.84106

>  <Item Name> (1,666)
ractopamine hydrochloride

>  <Catalog Number> (1,666)
S4351

>  <Synonyms> (1,666)
N/A

>  <Target> (1,666)
Others

>  <Form> (1,666)
hydrochloride

>  <URL> (1,666)
http://www.selleckchem.com/products/ractopamine-hcl.html

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90274-24-1

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ractopamine hydrochloride.cdx

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csChFnd80/10191617512D

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SodiuM 4-aMinohippurate hydrate.cdx

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tacrine hydrochlorid.cdx
csChFnd80/10191617512D

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>  <Target> (1,668)
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hydrochlorid

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tacrine hydrochlorid.cdx

$$$$
terfenadine.cdx
csChFnd80/10191617512D

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$$$$
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csChFnd80/10191617512D

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Thioridazine hydrochloride.cdx

$$$$
tolmetin sodium.cdx
csChFnd80/10191617512D

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Lysodren, Mitotan

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Free Base

>  <URL> (1,677)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

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53-19-0

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Mitotane.cdx

$$$$
Nisoldipine.cdx
csChFnd80/10191617512D

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Zadipina

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Nisoldipine.cdx

$$$$
METI-DERM (prednisolone).cdx
csChFnd80/10191617512D

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C21H28O5

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Prednisolone

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Decaprednil, Predonine

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Free Base

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http://www.selleckchem.com/products/Prednisolone(Hydroretrocortine).html

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50-24-8

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METI-DERM (prednisolone).cdx

$$$$
Rifabutin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,680)
1682

>  <Formula> (1,680)
C46H62N4O11

>  <MolWeight> (1,680)
847.00468

>  <Item Name> (1,680)
Rifabutin

>  <Catalog Number> (1,680)
S1741

>  <Synonyms> (1,680)
Mycobutin, Ansamycin, LM 427, Ansatipine

>  <Target> (1,680)
Others

>  <Form> (1,680)
Free Base

>  <URL> (1,680)
http://www.selleckchem.com/products/Rifabutin(Mycobutin).html

>  <CAS Number> (1,680)
72559-06-9

>  <ALogP> (1,680)
3.931

>  <HBA_Count> (1,680)
9

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5

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5

>  <Name> (1,680)
Rifabutin.cdx

$$$$
Rifampin.cdx
csChFnd80/10191617512D

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M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (1,681)
1683

>  <Formula> (1,681)
C43H58N4O12

>  <MolWeight> (1,681)
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>  <Item Name> (1,681)
Rifampin

>  <Catalog Number> (1,681)
S1764

>  <Synonyms> (1,681)
Rifampicin

>  <Target> (1,681)
Others

>  <Form> (1,681)
Free Base

>  <URL> (1,681)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

>  <CAS Number> (1,681)
13292-46-1

>  <ALogP> (1,681)
3.262

>  <HBA_Count> (1,681)
8

>  <HBD_Count> (1,681)
6

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5

>  <Name> (1,681)
Rifampin.cdx

$$$$
Rifapentine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,682)
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C47H64N4O12

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Rifapentine

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Cyclopentylrifampicin

>  <Target> (1,682)
Others

>  <Form> (1,682)
Free Base

>  <URL> (1,682)
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>  <CAS Number> (1,682)
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$$$$
spironolactone.cdx
csChFnd80/10191617512D

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>  <Target> (1,683)
Androgen Receptor

>  <Form> (1,683)
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spironolactone.cdx

$$$$
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csChFnd80/10191617512D

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>  <CAS Number> (1,684)
480-18-2

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$$$$
Terbinafine.cdx
csChFnd80/10191617512D

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>  <Item Name> (1,685)
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$$$$
Alizapride hydrochloride.cdx
csChFnd80/10191617512D

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>  <Formula> (1,686)
C16H22ClN5O2

>  <MolWeight> (1,686)
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>  <Item Name> (1,686)
Alizapride hydrochloride

>  <Catalog Number> (1,686)
S4257

>  <Synonyms> (1,686)
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>  <Target> (1,686)
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hydrochloride

>  <URL> (1,686)
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Alizapride hydrochloride.cdx

$$$$
Brimonidine Tartrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,687)
1689

>  <Formula> (1,687)
C15H16BrN5O6

>  <MolWeight> (1,687)
442.22144

>  <Item Name> (1,687)
Brimonidine Tartrate

>  <Catalog Number> (1,687)
S4266

>  <Synonyms> (1,687)
N/A

>  <Target> (1,687)
Others

>  <Form> (1,687)
Tartrate

>  <URL> (1,687)
http://www.selleckchem.com/products/brimonidine-tartrate.html

>  <CAS Number> (1,687)
70359-46-5

>  <ALogP> (1,687)
-0.426

>  <HBA_Count> (1,687)
5

>  <HBD_Count> (1,687)
4

>  <Num_RotatableBonds> (1,687)
5

>  <Name> (1,687)
Brimonidine Tartrate.cdx

$$$$
Buspirone hydrochloride.cdx
csChFnd80/10191617512D

 29 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,688)
1690

>  <Formula> (1,688)
C21H32ClN5O2

>  <MolWeight> (1,688)
421.96408

>  <Item Name> (1,688)
Buspirone hydrochloride

>  <Catalog Number> (1,688)
S4256

>  <Synonyms> (1,688)
N/A

>  <Target> (1,688)
Others

>  <Form> (1,688)
hydrochloride

>  <URL> (1,688)
http://www.selleckchem.com/products/buspirone-hcl.html

>  <CAS Number> (1,688)
33386-08-2

>  <ALogP> (1,688)
2.403

>  <HBA_Count> (1,688)
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>  <HBD_Count> (1,688)
0

>  <Num_RotatableBonds> (1,688)
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>  <Name> (1,688)
Buspirone hydrochloride.cdx

$$$$
Diacerein.cdx
csChFnd80/10191617512D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,689)
1691

>  <Formula> (1,689)
C19H12O8

>  <MolWeight> (1,689)
368.29378

>  <Item Name> (1,689)
Diacerein

>  <Catalog Number> (1,689)
S4267

>  <Synonyms> (1,689)
N/A

>  <Target> (1,689)
Others

>  <Form> (1,689)
Free Base

>  <URL> (1,689)
http://www.selleckchem.com/products/diacerein.html

>  <CAS Number> (1,689)
13739-02-1

>  <ALogP> (1,689)
1.973

>  <HBA_Count> (1,689)
7

>  <HBD_Count> (1,689)
0

>  <Num_RotatableBonds> (1,689)
5

>  <Name> (1,689)
Diacerein.cdx

$$$$
RAPAFLO (silodosin).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,690)
1692

>  <Formula> (1,690)
C25H32F3N3O4

>  <MolWeight> (1,690)
495.5344896

>  <Item Name> (1,690)
Silodosin

>  <Catalog Number> (1,690)
S1613

>  <Synonyms> (1,690)
N/A

>  <Target> (1,690)
Adrenergic Recepto

>  <Form> (1,690)
Free Base

>  <URL> (1,690)
http://www.selleckchem.com/products/Silodosin(Rapaflo).html

>  <CAS Number> (1,690)
160970-54-7

>  <ALogP> (1,690)
3.451

>  <HBA_Count> (1,690)
3

>  <HBD_Count> (1,690)
3

>  <Num_RotatableBonds> (1,690)
14

>  <Name> (1,690)
RAPAFLO (silodosin).cdx

$$$$
Sofosbuvir(PSI-7977).cdx
csChFnd80/10191617512D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,691)
1693

>  <Formula> (1,691)
C22H29FN3O9P

>  <MolWeight> (1,691)
529.4525242

>  <Item Name> (1,691)
Sofosbuvir(PSI-7977)

>  <Catalog Number> (1,691)
S2794

>  <Synonyms> (1,691)
N/A

>  <Target> (1,691)
DNA/RNA Synthesis

>  <Form> (1,691)
Free Base

>  <URL> (1,691)
http://www.selleckchem.com/products/psi-7977-gs-7977.html

>  <CAS Number> (1,691)
1190307-88-0

>  <ALogP> (1,691)
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>  <HBD_Count> (1,691)
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>  <Num_RotatableBonds> (1,691)
11

>  <Name> (1,691)
Sofosbuvir(PSI-7977).cdx

$$$$
Efaproxiral sodium.cdx
csChFnd80/10191617512D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,692)
1694

>  <Formula> (1,692)
C20H22NNaO4

>  <MolWeight> (1,692)
363.38275

>  <Item Name> (1,692)
Efaproxiral sodium

>  <Catalog Number> (1,692)
S4263

>  <Synonyms> (1,692)
N/A

>  <Target> (1,692)
Others

>  <Form> (1,692)
sodium

>  <URL> (1,692)
http://www.selleckchem.com/products/efaproxiral-sodium.html

>  <CAS Number> (1,692)
170787-99-2

>  <ALogP> (1,692)
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>  <HBA_Count> (1,692)
2

>  <HBD_Count> (1,692)
1

>  <Num_RotatableBonds> (1,692)
6

>  <Name> (1,692)
Efaproxiral sodium.cdx

$$$$
Etofibrate.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (1,693)
1695

>  <Formula> (1,693)
C18H18ClNO5

>  <MolWeight> (1,693)
363.79222

>  <Item Name> (1,693)
Etofibrate

>  <Catalog Number> (1,693)
S4264

>  <Synonyms> (1,693)
N/A

>  <Target> (1,693)
Others

>  <Form> (1,693)
Free Base

>  <URL> (1,693)
http://www.selleckchem.com/products/etofibrate.html

>  <CAS Number> (1,693)
31637-97-5

>  <ALogP> (1,693)
3.334

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6

>  <HBD_Count> (1,693)
0

>  <Num_RotatableBonds> (1,693)
9

>  <Name> (1,693)
Etofibrate.cdx

$$$$
Flufenamic acid.cdx
csChFnd80/10191617512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,694)
1696

>  <Formula> (1,694)
C14H10F3NO2

>  <MolWeight> (1,694)
281.2299096

>  <Item Name> (1,694)
Flufenamic acid

>  <Catalog Number> (1,694)
S4268

>  <Synonyms> (1,694)
N/A

>  <Target> (1,694)
Others

>  <Form> (1,694)
Free Base

>  <URL> (1,694)
http://www.selleckchem.com/products/flufenamic-acid.html

>  <CAS Number> (1,694)
530-78-9

>  <ALogP> (1,694)
3.952

>  <HBA_Count> (1,694)
1

>  <HBD_Count> (1,694)
1

>  <Num_RotatableBonds> (1,694)
4

>  <Name> (1,694)
Flufenamic acid.cdx

$$$$
Luliconazole.cdx
csChFnd80/10191617512D

 21 23  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,695)
1697

>  <Formula> (1,695)
C14H9Cl2N3S2

>  <MolWeight> (1,695)
354.27736

>  <Item Name> (1,695)
Luliconazole

>  <Catalog Number> (1,695)
S4258

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N/A

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csChFnd80/10191617512D

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GS-9973.cdx

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/10191617512D

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N/A

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Rho

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Free Base

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No

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K-Ras(G12C) inhibitor 6.cdx

$$$$
DMH1.cdx
csChFnd80/10191617512D

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TGF-beta/Smad

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DMH1.cdx

$$$$
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csChFnd80/10191617512D

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LDN-212854.cdx

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LB 42708.cdx
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C53H66N4O20

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Vinorelbine Tartrate

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N/A

>  <Target> (1,787)
Microtubule Associated

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Salt

>  <URL> (1,787)
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125317-39-7

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Vinorelbine tartrate.cdx

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/10191617512D

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Cysteine Protease

>  <Form> (1,788)
Free Base

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$$$$
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csChFnd80/10191617512D

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Ascomycin (FK 520, FR 900520, Immunomycin).cdx
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3

>  <Num_RotatableBonds> (1,798)
8

>  <Name> (1,798)
GNF-5.cdx

$$$$
KN-62.cdx
csChFnd80/10191617512D

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M  END
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1801

>  <Formula> (1,799)
C38H35N5O6S2

>  <MolWeight> (1,799)
721.8444

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KN-62

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S7422

>  <Synonyms> (1,799)
N/A

>  <Target> (1,799)
Others

>  <Form> (1,799)
Free Base

>  <URL> (1,799)
http://www.selleckchem.com/products/kn-62.html

>  <CAS Number> (1,799)
127191-97-3

>  <ALogP> (1,799)
4.532

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0

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>  <Name> (1,799)
KN-62.cdx

$$$$
LM-3086.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,800)
1802

>  <Formula> (1,800)
C17H12N2O

>  <MolWeight> (1,800)
260.28998

>  <Item Name> (1,800)
PFK15

>  <Catalog Number> (1,800)
S7289

>  <Synonyms> (1,800)
PFK-015

>  <Target> (1,800)
Others

>  <Form> (1,800)
Free Base

>  <URL> (1,800)
http://www.selleckchem.com/products/pfk15.html

>  <CAS Number> (1,800)
4382-63-2

>  <ALogP> (1,800)
3.166

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3

>  <HBD_Count> (1,800)
0

>  <Num_RotatableBonds> (1,800)
3

>  <Name> (1,800)
LM-3086.cdx

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/10191617512D

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1803

>  <Formula> (1,801)
C18H19N5O4S

>  <MolWeight> (1,801)
401.43956

>  <Item Name> (1,801)
Voreloxin (SNS-595)

>  <Catalog Number> (1,801)
S7518

>  <Synonyms> (1,801)
Vosaroxin

>  <Target> (1,801)
Topoisomerase

>  <Form> (1,801)
Free Base

>  <URL> (1,801)
http://www.selleckchem.com/products/voreloxin-sns-595.html

>  <CAS Number> (1,801)
175414-77-4

>  <ALogP> (1,801)
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1

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>  <Name> (1,801)
Voreloxin  SNS-595.cdx

$$$$
Tenovin-6 HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,802)
1804

>  <Formula> (1,802)
C25H35ClN4O2S

>  <MolWeight> (1,802)
491.089

>  <Item Name> (1,802)
Tenovin-6

>  <Catalog Number> (1,802)
S4900

>  <Synonyms> (1,802)
N/A

>  <Target> (1,802)
p53

>  <Form> (1,802)
HCl salt

>  <URL> (1,802)
http://www.selleckchem.com/products/tenovin-6.html

>  <CAS Number> (1,802)
1011557-82-6

>  <ALogP> (1,802)
5.7

>  <HBA_Count> (1,802)
2

>  <HBD_Count> (1,802)
3

>  <Num_RotatableBonds> (1,802)
11

>  <Name> (1,802)
Tenovin-6 HCl.cdx

$$$$
Almorexant HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,803)
1805

>  <Formula> (1,803)
C29H32ClF3N2O3

>  <MolWeight> (1,803)
549.0241896

>  <Item Name> (1,803)
Almorexant HCl

>  <Catalog Number> (1,803)
S2160

>  <Synonyms> (1,803)
N/A

>  <Target> (1,803)
OX Receptor

>  <URL> (1,803)
http://www.selleckchem.com/products/almorexant-hcl.html

>  <CAS Number> (1,803)
913358-93-7

>  <ALogP> (1,803)
6.438

>  <HBA_Count> (1,803)
3

>  <HBD_Count> (1,803)
1

>  <Num_RotatableBonds> (1,803)
9

>  <Name> (1,803)
Almorexant HCl.cdx

$$$$
HS-173.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,804)
1806

>  <Formula> (1,804)
C21H18N4O4S

>  <MolWeight> (1,804)
422.45702

>  <Item Name> (1,804)
HS-173

>  <Catalog Number> (1,804)
S7356

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
PI3K

>  <Form> (1,804)
Free Base

>  <URL> (1,804)
http://www.selleckchem.com/products/hs-173.html

>  <CAS Number> (1,804)
1276110-06-5

>  <ALogP> (1,804)
2.058

>  <HBA_Count> (1,804)
6

>  <HBD_Count> (1,804)
1

>  <Num_RotatableBonds> (1,804)
7

>  <Name> (1,804)
HS-173.cdx

$$$$
GSK923295.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,805)
1807

>  <Formula> (1,805)
C32H38ClN5O4

>  <MolWeight> (1,805)
592.12822

>  <Item Name> (1,805)
GSK923295

>  <Catalog Number> (1,805)
S7090

>  <Synonyms> (1,805)
N/A

>  <Target> (1,805)
Kinesin

>  <Form> (1,805)
Free Base

>  <URL> (1,805)
http://www.selleckchem.com/products/gsk923295.html

>  <CAS Number> (1,805)
1088965-37-0

>  <ALogP> (1,805)
4.004

>  <HBA_Count> (1,805)
4

>  <HBD_Count> (1,805)
3

>  <Num_RotatableBonds> (1,805)
12

>  <Name> (1,805)
GSK923295.cdx

$$$$
Z-FA-FMK.cdx
csChFnd80/10191617512D

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csChFnd80/10191617512D

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LM-3134 CH5138303.cdx

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BAPTA-AM.cdx
csChFnd80/10191617512D

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Vincristine Sulfate.cdx
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$$$$
CX-6258 HCl .cdx
csChFnd80/10191617512D

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CX-6258 HCl .cdx

$$$$
EHT 1864.cdx
csChFnd80/10191617512D

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(-)-p-Bromotetramisole oxalate.cdx
csChFnd80/10191617512D

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$$$$
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csChFnd80/10191617512D

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csChFnd80/10191617512D

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MI-2 (MALT1 inhibitor)

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$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
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$$$$
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 44 47  2  0  0  0  0
M  END
>  <Mol_ID> (1,856)
1858

>  <Formula> (1,856)
C33H49N3O7S2

>  <MolWeight> (1,856)
663.88806

>  <Item Name> (1,856)
Nelfinavir Mesylate

>  <Catalog Number> (1,856)
S4282

>  <Synonyms> (1,856)
N/A

>  <Target> (1,856)
HIV Protease

>  <Form> (1,856)
Salt

>  <URL> (1,856)
http://www.selleckchem.com/products/nelfinavir-mesylate.html

>  <CAS Number> (1,856)
159989-65-8

>  <ALogP> (1,856)
4.871

>  <HBA_Count> (1,856)
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>  <HBD_Count> (1,856)
4

>  <Num_RotatableBonds> (1,856)
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>  <Name> (1,856)
Nelfinavir mesylate .cdx

$$$$
Chloroprocaine hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,857)
1859

>  <Formula> (1,857)
C13H20Cl2N2O2

>  <MolWeight> (1,857)
307.2161

>  <Item Name> (1,857)
Chloroprocaine HCl

>  <Catalog Number> (1,857)
S4284

>  <Synonyms> (1,857)
N/A

>  <Target> (1,857)
Others

>  <Form> (1,857)
Salt

>  <URL> (1,857)
http://www.selleckchem.com/products/chloroprocaine-hci.html

>  <CAS Number> (1,857)
3858-89-7

>  <ALogP> (1,857)
2.821

>  <HBA_Count> (1,857)
2

>  <HBD_Count> (1,857)
1

>  <Num_RotatableBonds> (1,857)
7

>  <Name> (1,857)
Chloroprocaine hydrochloride.cdx

$$$$
Carteolol hydrochloride.cdx
csChFnd80/10191617512D

 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
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 10  5  1  0  0  0  0
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 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,858)
1860

>  <Formula> (1,858)
C16H25ClN2O3

>  <MolWeight> (1,858)
328.8343

>  <Item Name> (1,858)
Carteolol HCl

>  <Catalog Number> (1,858)
S4278

>  <Synonyms> (1,858)
N/A

>  <Target> (1,858)
Adrenergic Receptor

>  <Form> (1,858)
Salt

>  <URL> (1,858)
http://www.selleckchem.com/products/carteolol-hci.html

>  <CAS Number> (1,858)
51781-21-6

>  <ALogP> (1,858)
1.664

>  <HBA_Count> (1,858)
2

>  <HBD_Count> (1,858)
3

>  <Num_RotatableBonds> (1,858)
6

>  <Name> (1,858)
Carteolol hydrochloride.cdx

$$$$
Demeclocycline hydrochloride.cdx
csChFnd80/10191617512D

 35 37  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,859)
1861

>  <Formula> (1,859)
C21H22Cl2N2O8

>  <MolWeight> (1,859)
501.31398

>  <Item Name> (1,859)
Demeclocycline HCl

>  <Catalog Number> (1,859)
S4279

>  <Synonyms> (1,859)
N/A

>  <Target> (1,859)
Others

>  <Form> (1,859)
Salt

>  <URL> (1,859)
http://www.selleckchem.com/products/demeclocycline-hci.html

>  <CAS Number> (1,859)
64-73-3

>  <ALogP> (1,859)
-0.053

>  <HBA_Count> (1,859)
3

>  <HBD_Count> (1,859)
5

>  <Num_RotatableBonds> (1,859)
2

>  <Name> (1,859)
Demeclocycline hydrochloride.cdx

$$$$
Cyclobenzaprine HCl.cdx
csChFnd80/10191617512D

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M  CFW  17 B_NG_STER 2
M  END
>  <Mol_ID> (1,860)
1862

>  <Formula> (1,860)
C20H22ClN

>  <MolWeight> (1,860)
311.84838

>  <Item Name> (1,860)
Cyclobenzaprine HCl

>  <Catalog Number> (1,860)
S4283

>  <Synonyms> (1,860)
N/A

>  <Target> (1,860)
Others

>  <Form> (1,860)
Salt

>  <URL> (1,860)
http://www.selleckchem.com/products/cyclobenzaprine-hci.html

>  <CAS Number> (1,860)
6202-23-9

>  <ALogP> (1,860)
4.709

>  <HBA_Count> (1,860)
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>  <HBD_Count> (1,860)
0

>  <Num_RotatableBonds> (1,860)
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>  <Name> (1,860)
Cyclobenzaprine HCl.cdx

$$$$
SB-3CT.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,861)
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>  <Item Name> (1,861)
SB-3CT

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S7430

>  <Synonyms> (1,861)
N/A

>  <Target> (1,861)
MMP

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Free Base

>  <URL> (1,861)
http://www.selleckchem.com/products/sb-3ct.html

>  <CAS Number> (1,861)
292605-14-2

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SB-3CT.cdx

$$$$
Anidulafungin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,862)
1864

>  <Formula> (1,862)
C58H73N7O17

>  <MolWeight> (1,862)
1140.23692

>  <Item Name> (1,862)
Anidulafungin (LY303366)

>  <Catalog Number> (1,862)
S4286

>  <Synonyms> (1,862)
N/A

>  <Target> (1,862)
Others

>  <Form> (1,862)
Free Base

>  <URL> (1,862)
http://www.selleckchem.com/products/anidulafungin-ly303366.html

>  <CAS Number> (1,862)
166663-25-8

>  <ALogP> (1,862)
-0.358

>  <HBA_Count> (1,862)
8

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14

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>  <Name> (1,862)
Anidulafungin.cdx

$$$$
Chloroambucil.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,863)
1865

>  <Formula> (1,863)
C14H19Cl2NO2

>  <MolWeight> (1,863)
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>  <Item Name> (1,863)
Chloroambucil

>  <Catalog Number> (1,863)
S4288

>  <Synonyms> (1,863)
Chlorambucil

>  <Target> (1,863)
DNA/RNA Synthesis

>  <Form> (1,863)
Free Base

>  <URL> (1,863)
http://www.selleckchem.com/products/chloroambucil.html

>  <CAS Number> (1,863)
305-03-3

>  <ALogP> (1,863)
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>  <Name> (1,863)
Chloroambucil.cdx

$$$$
Bambuterol HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,864)
1866

>  <Formula> (1,864)
C18H30ClN3O5

>  <MolWeight> (1,864)
403.9009

>  <Item Name> (1,864)
Bambuterol HCl

>  <Catalog Number> (1,864)
S4277

>  <Synonyms> (1,864)
N/A

>  <Target> (1,864)
Adrenergic Receptor

>  <Form> (1,864)
Salt

>  <URL> (1,864)
http://www.selleckchem.com/products/bambuterol-hci.html

>  <CAS Number> (1,864)
81732-46-9

>  <ALogP> (1,864)
2.109

>  <HBA_Count> (1,864)
4

>  <HBD_Count> (1,864)
2

>  <Num_RotatableBonds> (1,864)
8

>  <Name> (1,864)
Bambuterol HCl.cdx

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,865)
1867

>  <Formula> (1,865)
C16H21ClIN3O4S

>  <MolWeight> (1,865)
513.77811

>  <Item Name> (1,865)
K-Ras(G12C) inhibitor 9

>  <Catalog Number> (1,865)
S7332

>  <Synonyms> (1,865)
N/A

>  <Target> (1,865)
Rho

>  <Form> (1,865)
Free Base

>  <URL> (1,865)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

>  <CAS Number> (1,865)
1469337-91-4

>  <ALogP> (1,865)
1.17

>  <HBA_Count> (1,865)
4

>  <HBD_Count> (1,865)
2

>  <Num_RotatableBonds> (1,865)
7

>  <Name> (1,865)
K-Ras(G12C) inhibitor 9.cdx

$$$$
SH-4-54.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,866)
1868

>  <Formula> (1,866)
C29H27F5N2O5S

>  <MolWeight> (1,866)
610.592096

>  <Item Name> (1,866)
SH-4-54

>  <Catalog Number> (1,866)
S7337

>  <Synonyms> (1,866)
N/A

>  <Target> (1,866)
STAT

>  <Form> (1,866)
Free Base

>  <URL> (1,866)
http://www.selleckchem.com/products/sh-4-54.html

>  <CAS Number> (1,866)
1456632-40-8

>  <ALogP> (1,866)
6.221

>  <HBA_Count> (1,866)
4

>  <HBD_Count> (1,866)
0

>  <Num_RotatableBonds> (1,866)
9

>  <Name> (1,866)
SH-4-54.cdx

$$$$
Promethazine hydrochloride.cdx
csChFnd80/10191617512D

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    0.0000    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> (1,867)
1869

>  <Formula> (1,867)
C17H21ClN2S

>  <MolWeight> (1,867)
320.88004

>  <Item Name> (1,867)
Promethazine HCl

>  <Catalog Number> (1,867)
S4293

>  <Synonyms> (1,867)
N/A

>  <Target> (1,867)
Histamine Receptor

>  <Form> (1,867)
Salt

>  <URL> (1,867)
http://www.selleckchem.com/products/promethazine-hcl.html

>  <CAS Number> (1,867)
58-33-3

>  <ALogP> (1,867)
4.772

>  <HBA_Count> (1,867)
0

>  <HBD_Count> (1,867)
0

>  <Num_RotatableBonds> (1,867)
3

>  <Name> (1,867)
Promethazine hydrochloride.cdx

$$$$
GDC0994.cdx
csChFnd80/10191617512D

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M  END
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>  <Formula> (1,868)
C21H18ClFN6O2

>  <MolWeight> (1,868)
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>  <Item Name> (1,868)
GDC-0994

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S7554

>  <Synonyms> (1,868)
N/A

>  <Target> (1,868)
ERK

>  <Form> (1,868)
Free Base

>  <URL> (1,868)
http://www.selleckchem.com/products/gdc-0994.html

>  <CAS Number> (1,868)
1453848-26-4

>  <ALogP> (1,868)
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GDC0994.cdx

$$$$
MetoclopraMide HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,869)
1871

>  <Formula> (1,869)
C14H23Cl2N3O2

>  <MolWeight> (1,869)
336.25732

>  <Item Name> (1,869)
MetoclopraMide HCl

>  <Catalog Number> (1,869)
S4289

>  <Synonyms> (1,869)
N/A

>  <Target> (1,869)
Dopamine Receptor

>  <Form> (1,869)
Salt

>  <URL> (1,869)
http://www.selleckchem.com/products/metoclopramide-hcl.html

>  <CAS Number> (1,869)
7232-21-5

>  <ALogP> (1,869)
2.157

>  <HBA_Count> (1,869)
2

>  <HBD_Count> (1,869)
2

>  <Num_RotatableBonds> (1,869)
7

>  <Name> (1,869)
MetoclopraMide HCl.cdx

$$$$
Zotarolimus.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,870)
1872

>  <Formula> (1,870)
C52H79N5O12

>  <MolWeight> (1,870)
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>  <Item Name> (1,870)
Zotarolimus (ABT-578)

>  <Catalog Number> (1,870)
S7091

>  <Synonyms> (1,870)
N/A

>  <Target> (1,870)
mTOR

>  <Form> (1,870)
Free Base

>  <URL> (1,870)
http://www.selleckchem.com/products/zotarolimus-abt-578.html

>  <CAS Number> (1,870)
221877-54-9

>  <ALogP> (1,870)
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13

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>  <Name> (1,870)
Zotarolimus.cdx

$$$$
Rotigotine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,871)
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>  <Formula> (1,871)
C19H25NOS

>  <MolWeight> (1,871)
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>  <Item Name> (1,871)
Rotigotine

>  <Catalog Number> (1,871)
S4274

>  <Synonyms> (1,871)
N/A

>  <Target> (1,871)
Dopamine Receptor

>  <Form> (1,871)
Free Base

>  <URL> (1,871)
http://www.selleckchem.com/products/rotigotine.html

>  <CAS Number> (1,871)
99755-59-6

>  <ALogP> (1,871)
4.986

>  <HBA_Count> (1,871)
0

>  <HBD_Count> (1,871)
1

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6

>  <Name> (1,871)
Rotigotine.cdx

$$$$
PD 151746 .cdx
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csChFnd80/10191617512D

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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> (1,876)
1878

>  <Formula> (1,876)
C21H28ClNO

>  <MolWeight> (1,876)
345.90612

>  <Item Name> (1,876)
Diphenidol HCl

>  <Catalog Number> (1,876)
S4292

>  <Synonyms> (1,876)
N/A

>  <Target> (1,876)
AChR

>  <Form> (1,876)
Salt

>  <URL> (1,876)
http://www.selleckchem.com/products/diphenidol-hcl.html

>  <CAS Number> (1,876)
3254-89-5

>  <ALogP> (1,876)
4.774

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0

>  <HBD_Count> (1,876)
0

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6

>  <Name> (1,876)
Diphenidol hydrochloride.cdx

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,877)
1879

>  <Formula> (1,877)
C23H34N3Na2O10P

>  <MolWeight> (1,877)
589.483461

>  <Item Name> (1,877)
Phosphoramidon Disodium Salt

>  <Catalog Number> (1,877)
S7382

>  <Synonyms> (1,877)
N/A

>  <Target> (1,877)
Others

>  <Form> (1,877)
Salt

>  <URL> (1,877)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

>  <CAS Number> (1,877)
164204-38-0

>  <ALogP> (1,877)
0.472

>  <HBA_Count> (1,877)
4

>  <HBD_Count> (1,877)
6

>  <Num_RotatableBonds> (1,877)
11

>  <Name> (1,877)
Phosphoramidon disodium salt.cdx

$$$$
Digoxin .cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (1,878)
1880

>  <Formula> (1,878)
C41H64O14

>  <MolWeight> (1,878)
780.93846

>  <Item Name> (1,878)
Digoxin

>  <Catalog Number> (1,878)
S4290

>  <Synonyms> (1,878)
N/A

>  <Target> (1,878)
Sodium Channel

>  <Form> (1,878)
Free Base

>  <URL> (1,878)
http://www.selleckchem.com/products/digoxin.html

>  <CAS Number> (1,878)
20830-75-5

>  <ALogP> (1,878)
1.999

>  <HBA_Count> (1,878)
8

>  <HBD_Count> (1,878)
5

>  <Num_RotatableBonds> (1,878)
7

>  <Name> (1,878)
Digoxin .cdx

$$$$
Dicoumarol.cdx
csChFnd80/10191617512D

 25 28  0  0  0  0  0  0  0  0999 V2000
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364.8664

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Labetalol HCl

>  <Catalog Number> (1,883)
S4291

>  <Synonyms> (1,883)
N/A

>  <Target> (1,883)
Adrenergic Receptor

>  <Form> (1,883)
Salt

>  <URL> (1,883)
http://www.selleckchem.com/products/labetalol-hcl.html

>  <CAS Number> (1,883)
32780-64-6

>  <ALogP> (1,883)
2.737

>  <HBA_Count> (1,883)
1

>  <HBD_Count> (1,883)
4

>  <Num_RotatableBonds> (1,883)
8

>  <Name> (1,883)
Labetalol hydrochloride.cdx

$$$$
deltarasin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,884)
1886

>  <Formula> (1,884)
C40H37N5O

>  <MolWeight> (1,884)
603.75468

>  <Item Name> (1,884)
Deltarasin

>  <Catalog Number> (1,884)
S7224

>  <Synonyms> (1,884)
N/A

>  <Target> (1,884)
PDE

>  <Form> (1,884)
Free Base

>  <URL> (1,884)
http://www.selleckchem.com/products/deltarasin.html

>  <CAS Number> (1,884)
1440898-61-2

>  <ALogP> (1,884)
8.52

>  <HBA_Count> (1,884)
3

>  <HBD_Count> (1,884)
1

>  <Num_RotatableBonds> (1,884)
9

>  <Name> (1,884)
deltarasin.cdx

$$$$
Optovin.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,885)
1887

>  <Formula> (1,885)
C15H13N3OS2

>  <MolWeight> (1,885)
315.41322

>  <Item Name> (1,885)
Optovin

>  <Catalog Number> (1,885)
S8073

>  <Synonyms> (1,885)
N/A

>  <Target> (1,885)
Others

>  <Form> (1,885)
Free Base

>  <URL> (1,885)
http://www.selleckchem.com/products/optovin.html

>  <CAS Number> (1,885)
348575-88-2

>  <ALogP> (1,885)
2.858

>  <HBA_Count> (1,885)
2

>  <HBD_Count> (1,885)
1

>  <Num_RotatableBonds> (1,885)
2

>  <Name> (1,885)
Optovin.cdx

$$$$
Meclofenamate sodium.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,886)
1888

>  <Formula> (1,886)
C14H10Cl2NNaO2

>  <MolWeight> (1,886)
318.13047

>  <Item Name> (1,886)
Meclofenamate sodium

>  <Catalog Number> (1,886)
S4295

>  <Synonyms> (1,886)
N/A

>  <Target> (1,886)
COX

>  <Form> (1,886)
Free Base

>  <URL> (1,886)
http://www.selleckchem.com/products/meclofenamate-sodium.html

>  <CAS Number> (1,886)
6385-02-0

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4.915

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2

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1

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4

>  <Name> (1,886)
Meclofenamate sodium.cdx

$$$$
Mefloquine hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,887)
1889

>  <Formula> (1,887)
C17H17ClF6N2O

>  <MolWeight> (1,887)
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>  <Item Name> (1,887)
Mefloquine HCl

>  <Catalog Number> (1,887)
S4420

>  <Synonyms> (1,887)
N/A

>  <Target> (1,887)
Others

>  <Form> (1,887)
Salt

>  <URL> (1,887)
http://www.selleckchem.com/products/mefloquine-hcl.html

>  <CAS Number> (1,887)
51773-92-3

>  <ALogP> (1,887)
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1

>  <HBD_Count> (1,887)
2

>  <Num_RotatableBonds> (1,887)
4

>  <Name> (1,887)
Mefloquine hydrochloride.cdx

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,888)
1890

>  <Formula> (1,888)
C20H18FN5O2

>  <MolWeight> (1,888)
379.3876232

>  <Item Name> (1,888)
HSP990 (NVP-HSP990)

>  <Catalog Number> (1,888)
S7097

>  <Synonyms> (1,888)
N/A

>  <Target> (1,888)
HSP (e.g. HSP90)

>  <Form> (1,888)
Free Base

>  <URL> (1,888)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

>  <CAS Number> (1,888)
934343-74-5

>  <ALogP> (1,888)
2.669

>  <HBA_Count> (1,888)
5

>  <HBD_Count> (1,888)
2

>  <Num_RotatableBonds> (1,888)
3

>  <Name> (1,888)
NVP-HSP990(HSP990) .cdx

$$$$
3-deazaneplanocin A (DZNeP).cdx
csChFnd80/10191617512D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,889)
1891

>  <Formula> (1,889)
C12H15ClN4O3

>  <MolWeight> (1,889)
298.7255

>  <Item Name> (1,889)
3-deazaneplanocin A (DZNeP) HCl

>  <Catalog Number> (1,889)
S7120

>  <Synonyms> (1,889)
N/A

>  <Target> (1,889)
Histone Methyltransferase

>  <Form> (1,889)
Free Base

>  <URL> (1,889)
http://www.selleckchem.com/products/3-deazaneplanocin-a-dznep.html

>  <CAS Number> (1,889)
120964-45-6

>  <ALogP> (1,889)
-0.776

>  <HBA_Count> (1,889)
2

>  <HBD_Count> (1,889)
4

>  <Num_RotatableBonds> (1,889)
2

>  <Name> (1,889)
3-deazaneplanocin A (DZNeP).cdx

$$$$
Aliskiren hemifumarate.cdx
csChFnd80/10191617512D

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$$$$
Bepotastine besilate.cdx
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Bepotastine Besilate

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>  <Target> (1,891)
Histamine Receptor

>  <Form> (1,891)
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>  <URL> (1,891)
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Bepotastine besilate.cdx

$$$$
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EGFR

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BIBW2992 (Afatinib).cdx

$$$$
Caspofungin acetate.cdx
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M  END
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>  <Formula> (1,893)
C56H96N10O19

>  <MolWeight> (1,893)
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Caspofungin Acetate

>  <Catalog Number> (1,893)
S3073

>  <Synonyms> (1,893)
N/A

>  <Target> (1,893)
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>  <Form> (1,893)
Free Base

>  <URL> (1,893)
http://www.selleckchem.com/products/caspofungin-acetate.html

>  <CAS Number> (1,893)
179463-17-3

>  <ALogP> (1,893)
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23

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Caspofungin acetate.cdx

$$$$
Doripenem Hydrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,894)
1896

>  <Formula> (1,894)
C15H26N4O7S2

>  <MolWeight> (1,894)
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>  <Item Name> (1,894)
Doripenem Hydrate

>  <Catalog Number> (1,894)
S1374

>  <Synonyms> (1,894)
S-4661

>  <Target> (1,894)
Others

>  <Form> (1,894)
Free Base

>  <URL> (1,894)
http://www.selleckchem.com/products/Doripenem-Hydrate.html

>  <CAS Number> (1,894)
364622-82-2

>  <ALogP> (1,894)
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>  <HBA_Count> (1,894)
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>  <HBD_Count> (1,894)
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>  <Num_RotatableBonds> (1,894)
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>  <Name> (1,894)
Doripenem Hydrate.cdx

$$$$
Fesoterodine fumarate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,895)
1897

>  <Formula> (1,895)
C30H41NO7

>  <MolWeight> (1,895)
527.64904

>  <Item Name> (1,895)
Fesoterodine Fumarate

>  <Catalog Number> (1,895)
S2240

>  <Synonyms> (1,895)
N/A

>  <Target> (1,895)
AChR

>  <Form> (1,895)
Free Base

>  <URL> (1,895)
http://www.selleckchem.com/products/Fesoterodine-fumarate-Toviaz.html

>  <CAS Number> (1,895)
286930-03-8

>  <ALogP> (1,895)
2.714

>  <HBA_Count> (1,895)
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>  <HBD_Count> (1,895)
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>  <Num_RotatableBonds> (1,895)
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>  <Name> (1,895)
Fesoterodine fumarate.cdx

$$$$
Fosaprepitant dimeglumine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,896)
1898

>  <Formula> (1,896)
C37H56F7N6O16P

>  <MolWeight> (1,896)
1004.8337234

>  <Item Name> (1,896)
Fosaprepitant dimeglumine salt

>  <Catalog Number> (1,896)
S3038

>  <Synonyms> (1,896)
MK-0517

>  <Target> (1,896)
Others

>  <Form> (1,896)
Salt

>  <URL> (1,896)
http://www.selleckchem.com/products/fosaprepitant.html

>  <CAS Number> (1,896)
265121-04-8

>  <ALogP> (1,896)
-1.235

>  <HBA_Count> (1,896)
4

>  <HBD_Count> (1,896)
13

>  <Num_RotatableBonds> (1,896)
21

>  <Name> (1,896)
Fosaprepitant dimeglumine.cdx

$$$$
Nebivolol HCl (R-067555).cdx
csChFnd80/10191617512D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,897)
1899

>  <Formula> (1,897)
C22H26ClF2NO4

>  <MolWeight> (1,897)
441.8959464

>  <Item Name> (1,897)
Nebivolol

>  <Catalog Number> (1,897)
S1549

>  <Synonyms> (1,897)
N/A

>  <Target> (1,897)
Adrenergic Receptor

>  <Form> (1,897)
Free Base

>  <URL> (1,897)
http://www.selleckchem.com/products/Nebivolol(Bystolic).html

>  <CAS Number> (1,897)
152520-56-4

>  <ALogP> (1,897)
3.939

>  <HBA_Count> (1,897)
2

>  <HBD_Count> (1,897)
3

>  <Num_RotatableBonds> (1,897)
6

>  <Name> (1,897)
Nebivolol HCl (R-067555).cdx

$$$$
Ouabain Octahydrate.cdx
csChFnd80/10191617512D

 51 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,898)
1900

>  <Formula> (1,898)
C29H60O20

>  <MolWeight> (1,898)
728.7747

>  <Item Name> (1,898)
Ouabain

>  <Catalog Number> (1,898)
S4016

>  <Synonyms> (1,898)
N/A

>  <Target> (1,898)
Sodium Channel

>  <Form> (1,898)
Free Base

>  <URL> (1,898)
http://www.selleckchem.com/products/ouabain.html

>  <CAS Number> (1,898)
630-60-4

>  <ALogP> (1,898)
-3.829

>  <HBA_Count> (1,898)
4

>  <HBD_Count> (1,898)
6

>  <Num_RotatableBonds> (1,898)
4

>  <Name> (1,898)
Ouabain Octahydrate.cdx

$$$$
PROGRAF (tacrolimus).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,899)
1901

>  <Formula> (1,899)
C44H69NO12

>  <MolWeight> (1,899)
804.01816

>  <Item Name> (1,899)
Tacrolimus (FK506)

>  <Catalog Number> (1,899)
S5003

>  <Synonyms> (1,899)
FR900506

>  <Target> (1,899)
Others

>  <Form> (1,899)
Free Base

>  <URL> (1,899)
http://www.selleckchem.com/products/FK-506-(Tacrolimus).html

>  <CAS Number> (1,899)
104987-11-3

>  <ALogP> (1,899)
4.832

>  <HBA_Count> (1,899)
9

>  <HBD_Count> (1,899)
2

>  <Num_RotatableBonds> (1,899)
7

>  <Name> (1,899)
PROGRAF (tacrolimus).cdx

$$$$
Rosuvastatin calcium.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,900)
1902

>  <Formula> (1,900)
C44H54CaF2N6O12S2

>  <MolWeight> (1,900)
1001.1373664

>  <Item Name> (1,900)
Rosuvastatin Calcium

>  <Catalog Number> (1,900)
S2169

>  <Synonyms> (1,900)
ZD4522

>  <Target> (1,900)
HMG-CoA Reductase

>  <Form> (1,900)
Free Base

>  <URL> (1,900)
http://www.selleckchem.com/products/Rosuvastatin-calcium(Crestor).html

>  <CAS Number> (1,900)
147098-20-2

>  <ALogP> (1,900)
1.906

>  <HBA_Count> (1,900)
8

>  <HBD_Count> (1,900)
4

>  <Num_RotatableBonds> (1,900)
20

>  <Name> (1,900)
Rosuvastatin calcium.cdx

$$$$
R-Ruxolitinib.cdx
csChFnd80/10191617512D

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Temsirolimus.cdx
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$$$$
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$$$$
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M  END
>  <Mol_ID> (1,912)
1914

>  <Formula> (1,912)
C19H19N3O2

>  <MolWeight> (1,912)
321.37306

>  <Item Name> (1,912)
PFI-3

>  <Catalog Number> (1,912)
S7315

>  <Synonyms> (1,912)
N/A

>  <Target> (1,912)
Epigenetic Reader Domain

>  <Form> (1,912)
Free Base

>  <URL> (1,912)
http://www.selleckchem.com/products/pfi-3.html

>  <ALogP> (1,912)
2.438

>  <HBA_Count> (1,912)
2

>  <HBD_Count> (1,912)
1

>  <Num_RotatableBonds> (1,912)
4

>  <Name> (1,912)
PFI-3.cdx

$$$$
Erythromycin cyclocarbonate.cdx
csChFnd80/10191617512D

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    7.2746    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,913)
1915

>  <Formula> (1,913)
C38H65NO14

>  <MolWeight> (1,913)
759.921

>  <Item Name> (1,913)
Erythromycin Cyclocarbonate

>  <Catalog Number> (1,913)
S7550

>  <Synonyms> (1,913)
N/A

>  <Target> (1,913)
Others

>  <Form> (1,913)
Free Base

>  <URL> (1,913)
http://www.selleckchem.com/products/erythromycin-cyclocarbonate.html

>  <CAS Number> (1,913)
55224-05-0

>  <ALogP> (1,913)
3.172

>  <HBA_Count> (1,913)
11

>  <HBD_Count> (1,913)
2

>  <Num_RotatableBonds> (1,913)
7

>  <Name> (1,913)
Erythromycin cyclocarbonate.cdx

$$$$
LCL161.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,914)
1916

>  <Formula> (1,914)
C26H33FN4O3S

>  <MolWeight> (1,914)
500.6286232

>  <Item Name> (1,914)
LCL161

>  <Catalog Number> (1,914)
S7009

>  <Synonyms> (1,914)
N/A

>  <Target> (1,914)
IAP

>  <Form> (1,914)
Free Base

>  <URL> (1,914)
http://www.selleckchem.com/products/lcl161.html

>  <CAS Number> (1,914)
1005342-46-0

>  <ALogP> (1,914)
3.785

>  <HBA_Count> (1,914)
4

>  <HBD_Count> (1,914)
2

>  <Num_RotatableBonds> (1,914)
8

>  <Name> (1,914)
LCL161.cdx

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,915)
1917

>  <Formula> (1,915)
C15H17ClIN3O3

>  <MolWeight> (1,915)
449.67125

>  <Item Name> (1,915)
K-Ras(G12C) inhibitor 12

>  <Catalog Number> (1,915)
S7331

>  <Synonyms> (1,915)
N/A

>  <Target> (1,915)
Rho

>  <Form> (1,915)
Free Base

>  <URL> (1,915)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

>  <CAS Number> (1,915)
1469337-95-8

>  <ALogP> (1,915)
1.819

>  <HBA_Count> (1,915)
2

>  <HBD_Count> (1,915)
2

>  <Num_RotatableBonds> (1,915)
4

>  <Name> (1,915)
K-Ras(G12C) inhibitor 12.cdx

$$$$
Tasquinimod .cdx
csChFnd80/10191617512D

 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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 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,916)
1918

>  <Formula> (1,916)
C20H17F3N2O4

>  <MolWeight> (1,916)
406.3551896

>  <Item Name> (1,916)
Tasquinimod

>  <Catalog Number> (1,916)
S7617

>  <Synonyms> (1,916)
ABR-215050

>  <Target> (1,916)
HDAC

>  <Form> (1,916)
Free Base

>  <URL> (1,916)
http://www.selleckchem.com/products/tasquinimod.html

>  <CAS Number> (1,916)
254964-60-8

>  <ALogP> (1,916)
2.797

>  <HBA_Count> (1,916)
3

>  <HBD_Count> (1,916)
1

>  <Num_RotatableBonds> (1,916)
4

>  <Name> (1,916)
Tasquinimod .cdx

$$$$
AGK 2.cdx
csChFnd80/10191617512D

 30 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,917)
1919

>  <Formula> (1,917)
C23H13Cl2N3O2

>  <MolWeight> (1,917)
434.27422

>  <Item Name> (1,917)
AGK2

>  <Catalog Number> (1,917)
S7577

>  <Synonyms> (1,917)
N/A

>  <Target> (1,917)
Sirtuin

>  <Form> (1,917)
Free Base

>  <URL> (1,917)
http://www.selleckchem.com/products/agk2.html

>  <CAS Number> (1,917)
304896-28-4

>  <ALogP> (1,917)
5.641

>  <HBA_Count> (1,917)
3

>  <HBD_Count> (1,917)
1

>  <Num_RotatableBonds> (1,917)
4

>  <Name> (1,917)
AGK 2.cdx

$$$$
Anacardic Acid.cdx
csChFnd80/10191617512D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,918)
1920

>  <Formula> (1,918)
C22H36O3

>  <MolWeight> (1,918)
348.51944

>  <Item Name> (1,918)
Anacardic Acid

>  <Catalog Number> (1,918)
S7582

>  <Synonyms> (1,918)
6-pentadecylsalicylic Acid

>  <Target> (1,918)
Histone Acetyltransferase

>  <Form> (1,918)
Free Base

>  <URL> (1,918)
http://www.selleckchem.com/products/anacardic-acid.html

>  <CAS Number> (1,918)
16611-84-0

>  <ALogP> (1,918)
8.09

>  <HBA_Count> (1,918)
1

>  <HBD_Count> (1,918)
1

>  <Num_RotatableBonds> (1,918)
15

>  <Name> (1,918)
Anacardic Acid.cdx

$$$$
Abscisic acid.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,919)
1921

>  <Formula> (1,919)
C15H20O4

>  <MolWeight> (1,919)
264.3169

>  <Item Name> (1,919)
Abscisic Acid (Dormin)

>  <Catalog Number> (1,919)
S7594

>  <Synonyms> (1,919)
Abscisin II

>  <Target> (1,919)
Others

>  <Form> (1,919)
Free Base

>  <URL> (1,919)
http://www.selleckchem.com/products/abscisic-acid-dormin.html

>  <CAS Number> (1,919)
21293-29-8

>  <ALogP> (1,919)
2.161

>  <HBA_Count> (1,919)
2

>  <HBD_Count> (1,919)
0

>  <Num_RotatableBonds> (1,919)
3

>  <Name> (1,919)
Abscisic acid.cdx

$$$$
Salmeterol xinafoate.cdx
csChFnd80/10191617512D

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M  END
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1922

>  <Formula> (1,920)
C36H45NO7

>  <MolWeight> (1,920)
603.745

>  <Item Name> (1,920)
Salmeterol Xinafoate

>  <Catalog Number> (1,920)
S4296

>  <Synonyms> (1,920)
N/A

>  <Target> (1,920)
Adrenergic Receptor

>  <Form> (1,920)
Salt

>  <URL> (1,920)
http://www.selleckchem.com/products/salmeterol-xinafoate.html

>  <CAS Number> (1,920)
94749-08-3

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3.673

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>  <Name> (1,920)
Salmeterol xinafoate.cdx

$$$$
GNF5837.cdx
csChFnd80/10191617512D

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1923

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C28H21F4N5O2

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N/A

>  <Target> (1,921)
Trk receptor

>  <Form> (1,921)
Free Base

>  <URL> (1,921)
http://www.selleckchem.com/products/gnf-5837.html

>  <CAS Number> (1,921)
1033769-28-6

>  <ALogP> (1,921)
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GNF5837.cdx

$$$$
PD128907.cdx
csChFnd80/10191617512D

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1924

>  <Formula> (1,922)
C14H20ClNO3

>  <MolWeight> (1,922)
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>  <Item Name> (1,922)
PD128907 HCl

>  <Catalog Number> (1,922)
S2168

>  <Synonyms> (1,922)
PD128907

>  <Target> (1,922)
Dopamine Receptor

>  <Form> (1,922)
Salt

>  <URL> (1,922)
http://www.selleckchem.com/products/PD-128907.html

>  <CAS Number> (1,922)
112960-16-4

>  <ALogP> (1,922)
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1

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>  <Name> (1,922)
PD128907.cdx

$$$$
WS6 .cdx
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TGF-beta/Smad

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$$$$
Tubacin.cdx
csChFnd80/10191617512D

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>  <Formula> (1,937)
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HDAC

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$$$$
Clopidol.cdx
csChFnd80/10191617512D

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>  <Target> (1,938)
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Clopidol.cdx

$$$$
(R)-Nepicastat HCL(RS-25560-198).cdx
csChFnd80/10191617512D

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>  <Formula> (1,939)
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(R)-Nepicastat HCl

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RS-25560-198 HCl

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>  <Form> (1,939)
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>  <URL> (1,939)
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(R)-Nepicastat HCL(RS-25560-198).cdx

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csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,944)
1946

>  <Formula> (1,944)
C13H15NO2S

>  <MolWeight> (1,944)
249.3287

>  <Item Name> (1,944)
Bay 11-7085

>  <Catalog Number> (1,944)
S7352

>  <Synonyms> (1,944)
Bay 11-7083

>  <Target> (1,944)
I¦ÊB/IKK

>  <Form> (1,944)
Free Base

>  <URL> (1,944)
http://www.selleckchem.com/products/bay-11-7085.html

>  <CAS Number> (1,944)
196309-76-9

>  <ALogP> (1,944)
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>  <HBA_Count> (1,944)
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>  <HBD_Count> (1,944)
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>  <Num_RotatableBonds> (1,944)
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>  <Name> (1,944)
LM-3146 BAY 11-7085.cdx

$$$$
JNK Inhibitor IX.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,945)
1947

>  <Formula> (1,945)
C20H16N2OS

>  <MolWeight> (1,945)
332.41884

>  <Item Name> (1,945)
JNK inhibitor IX

>  <Catalog Number> (1,945)
S7508

>  <Synonyms> (1,945)
TCS JNK 5a

>  <Target> (1,945)
JNK

>  <Form> (1,945)
Free Base

>  <URL> (1,945)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

>  <CAS Number> (1,945)
312917-14-9

>  <ALogP> (1,945)
4.571

>  <HBA_Count> (1,945)
1

>  <HBD_Count> (1,945)
1

>  <Num_RotatableBonds> (1,945)
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>  <Name> (1,945)
JNK Inhibitor IX.cdx

$$$$
Nutlin-3a.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,946)
1948

>  <Formula> (1,946)
C30H30Cl2N4O4

>  <MolWeight> (1,946)
581.4896

>  <Item Name> (1,946)
Nutlin-3a

>  <Catalog Number> (1,946)
S8059

>  <Synonyms> (1,946)
(-)-Nutlin-3

>  <Target> (1,946)
Mdm2

>  <Form> (1,946)
Free Base

>  <URL> (1,946)
http://www.selleckchem.com/products/nutlin-3a.html

>  <CAS Number> (1,946)
675576-98-4

>  <ALogP> (1,946)
5.434

>  <HBA_Count> (1,946)
5

>  <HBD_Count> (1,946)
1

>  <Num_RotatableBonds> (1,946)
6

>  <Name> (1,946)
Nutlin-3a.cdx

$$$$
Nutlin-3b.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,947)
1949

>  <Formula> (1,947)
C30H30Cl2N4O4

>  <MolWeight> (1,947)
581.4896

>  <Item Name> (1,947)
Nutlin-3b

>  <Catalog Number> (1,947)
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>  <Synonyms> (1,947)
(+)-Nutlin-3

>  <Target> (1,947)
Mdm2

>  <Form> (1,947)
Free Base

>  <URL> (1,947)
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>  <CAS Number> (1,947)
675576-97-3

>  <ALogP> (1,947)
5.434

>  <HBA_Count> (1,947)
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>  <HBD_Count> (1,947)
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>  <Num_RotatableBonds> (1,947)
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>  <Name> (1,947)
Nutlin-3b.cdx

$$$$
Disopyramide Phosphate.cdx
csChFnd80/10191617512D

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   10.6137    7.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6137    4.8551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 12  1  0  0  0  0
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 13 14  1  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
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,948)
1950

>  <Formula> (1,948)
C21H32N3O5P

>  <MolWeight> (1,948)
437.469641

>  <Item Name> (1,948)
Pentoxyverine Citrate

>  <Catalog Number> (1,948)
S4143

>  <Synonyms> (1,948)
Carbetapentane Citrate

>  <Target> (1,948)
Others

>  <Form> (1,948)
Free Base

>  <URL> (1,948)
http://www.selleckchem.com/products/pentoxyverine-carbetapentane-citrate.html

>  <CAS Number> (1,948)
23142-01-0

>  <ALogP> (1,948)
2.949

>  <HBA_Count> (1,948)
2

>  <HBD_Count> (1,948)
1

>  <Num_RotatableBonds> (1,948)
8

>  <Name> (1,948)
Disopyramide Phosphate.cdx

$$$$
levobupivacaine hydrochloride.cdx
csChFnd80/10191617512D

 22 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (1,949)
1951

>  <Formula> (1,949)
C18H29ClN2O

>  <MolWeight> (1,949)
324.88866

>  <Item Name> (1,949)
Levobupivacaine HCl

>  <Catalog Number> (1,949)
S4061

>  <Synonyms> (1,949)
N/A

>  <Target> (1,949)
Sodium Channel

>  <Form> (1,949)
Salt

>  <URL> (1,949)
http://www.selleckchem.com/products/lvobupivacaine-hcl.html

>  <CAS Number> (1,949)
27262-48-2

>  <ALogP> (1,949)
4.692

>  <HBA_Count> (1,949)
1

>  <HBD_Count> (1,949)
1

>  <Num_RotatableBonds> (1,949)
5

>  <Name> (1,949)
levobupivacaine hydrochloride.cdx

$$$$
WS3.cdx
csChFnd80/10191617512D

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 36 37  1  0  0  0  0
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M  END
>  <Mol_ID> (1,950)
1952

>  <Formula> (1,950)
C28H30F3N7O3

>  <MolWeight> (1,950)
569.5781096

>  <Item Name> (1,950)
WS3

>  <Catalog Number> (1,950)
S7441

>  <Synonyms> (1,950)
N/A

>  <Target> (1,950)
I¦ÊB/IKK

>  <Form> (1,950)
Free Base

>  <URL> (1,950)
http://www.selleckchem.com/products/ws3.html

>  <CAS Number> (1,950)
1421227-52-2

>  <ALogP> (1,950)
4.234

>  <HBA_Count> (1,950)
5

>  <HBD_Count> (1,950)
3

>  <Num_RotatableBonds> (1,950)
9

>  <Name> (1,950)
WS3.cdx

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/10191617512D

 32 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,951)
1953

>  <Formula> (1,951)
C20H28ClN7O3S

>  <MolWeight> (1,951)
481.99942

>  <Item Name> (1,951)
Cerdulatinib (PRT062070, PRT2070)

>  <Catalog Number> (1,951)
S7634

>  <Synonyms> (1,951)
N/A

>  <Target> (1,951)
JAK

>  <Form> (1,951)
Salt

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N/A

>  <Target> (1,952)
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>  <Form> (1,952)
Free Base

>  <URL> (1,952)
http://www.selleckchem.com/products/cid755673.html

>  <CAS Number> (1,952)
521937-07-5

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CID755673.cdx

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>  <Formula> (1,953)
C26H44O4

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INT-747, 6-ECDCA

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FXR

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>  <Name> (1,953)
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$$$$
RG7388.cdx
csChFnd80/10191617512D

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N/A

>  <Target> (1,954)
Mdm2

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RG7388.cdx

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CXCR

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Histone Methyltransferase

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COX

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74103-07-4

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Ketorolac.cdx

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N/A

>  <Target> (1,959)
ALK

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Free Base

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PF-06463922.cdx

$$$$
ACILAC (lactulose).cdx
csChFnd80/10191617512D

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>  <Formula> (1,960)
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>  <Item Name> (1,960)
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>  <Synonyms> (1,960)
N/A

>  <Target> (1,960)
Others

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Free Base

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ACILAC (lactulose).cdx

$$$$
DTP3.cdx
csChFnd80/10191617512D

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1963

>  <Formula> (1,961)
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>  <Synonyms> (1,961)
N/A

>  <Target> (1,961)
JNK

>  <Form> (1,961)
Free Base

>  <URL> (1,961)
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>  <CAS Number> (1,961)
no

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DTP3.cdx

$$$$
UNC0631.cdx
csChFnd80/10191617512D

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>  <Formula> (1,962)
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>  <Synonyms> (1,962)
N/A

>  <Target> (1,962)
Histone Methyltransferase

>  <Form> (1,962)
Free Base

>  <URL> (1,962)
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>  <CAS Number> (1,962)
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>  <Name> (1,962)
UNC0631.cdx

$$$$
Ledipasvir (GS5885) .cdx
csChFnd80/10191617512D

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Histone Demethylase

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Epigenetic Reader Domain

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Free Base

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GSK1324726A (I-BET726).cdx

$$$$
Lomitapide mesylate.cdx
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M  END
>  <Mol_ID> (1,969)
1971

>  <Formula> (1,969)
C23H26N4O2

>  <MolWeight> (1,969)
390.47814

>  <Item Name> (1,969)
EI1

>  <Catalog Number> (1,969)
S7611

>  <Synonyms> (1,969)
N/A

>  <Target> (1,969)
Histone Methyltransferase

>  <Form> (1,969)
Free Base

>  <URL> (1,969)
http://www.selleckchem.com/products/ei1.html

>  <CAS Number> (1,969)
1418308-27-6

>  <ALogP> (1,969)
3.54

>  <HBA_Count> (1,969)
2

>  <HBD_Count> (1,969)
2

>  <Num_RotatableBonds> (1,969)
6

>  <Name> (1,969)
EI1.cdx

$$$$
ML141.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,970)
1972

>  <Formula> (1,970)
C22H21N3O3S

>  <MolWeight> (1,970)
407.48544

>  <Item Name> (1,970)
ML141

>  <Catalog Number> (1,970)
S7686

>  <Synonyms> (1,970)
CID-2950007

>  <Target> (1,970)
Rho

>  <Form> (1,970)
Free Base

>  <URL> (1,970)
http://www.selleckchem.com/products/ml141.html

>  <CAS Number> (1,970)
71203-35-5

>  <ALogP> (1,970)
3.87

>  <HBA_Count> (1,970)
4

>  <HBD_Count> (1,970)
1

>  <Num_RotatableBonds> (1,970)
5

>  <Name> (1,970)
ML141.cdx

$$$$
BRD4770.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,971)
1973

>  <Formula> (1,971)
C25H23N3O3

>  <MolWeight> (1,971)
413.46842

>  <Item Name> (1,971)
BRD4770

>  <Catalog Number> (1,971)
S7591

>  <Synonyms> (1,971)
N/A

>  <Target> (1,971)
Histone Methyltransferase

>  <Form> (1,971)
Free Base

>  <URL> (1,971)
http://www.selleckchem.com/products/brd4770.html

>  <CAS Number> (1,971)
1374601-40-7

>  <ALogP> (1,971)
5.094

>  <HBA_Count> (1,971)
4

>  <HBD_Count> (1,971)
1

>  <Num_RotatableBonds> (1,971)
8

>  <Name> (1,971)
BRD4770.cdx

$$$$
PX-478 2HCl.cdx
csChFnd80/10191617512D

 22 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (1,972)
1974

>  <Formula> (1,972)
C13H20Cl4N2O3

>  <MolWeight> (1,972)
394.1215

>  <Item Name> (1,972)
PX-478 2HCl

>  <Catalog Number> (1,972)
S7612

>  <Synonyms> (1,972)
N/A

>  <Target> (1,972)
HIF

>  <Form> (1,972)
Salt

>  <URL> (1,972)
http://www.selleckchem.com/products/px-478-2hcl.html

>  <CAS Number> (1,972)
685898-44-6

>  <ALogP> (1,972)
-0.251

>  <HBA_Count> (1,972)
1

>  <HBD_Count> (1,972)
1

>  <Num_RotatableBonds> (1,972)
8

>  <Name> (1,972)
PX-478 2HCl.cdx

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/10191617512D

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M  END
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1975

>  <Formula> (1,973)
C22H22O8

>  <MolWeight> (1,973)
414.40528

>  <Item Name> (1,973)
Picropodophyllin (PPP)

>  <Catalog Number> (1,973)
S7668

>  <Synonyms> (1,973)
AXL1717

>  <Target> (1,973)
IGF-1R

>  <Form> (1,973)
Free Base

>  <URL> (1,973)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

>  <CAS Number> (1,973)
477-47-4

>  <ALogP> (1,973)
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S7668-Picropodophyllin (PPP).cdx

$$$$
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csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,974)
1976

>  <Formula> (1,974)
C17H13Cl2NO4

>  <MolWeight> (1,974)
366.19542

>  <Item Name> (1,974)
YK-4-279

>  <Catalog Number> (1,974)
S7679

>  <Synonyms> (1,974)
N/A

>  <Target> (1,974)
DNA/RNA Synthesis

>  <Form> (1,974)
Free Base

>  <URL> (1,974)
http://www.selleckchem.com/products/yk-4-279.html

>  <CAS Number> (1,974)
1037184-44-3

>  <ALogP> (1,974)
2.946

>  <HBA_Count> (1,974)
3

>  <HBD_Count> (1,974)
1

>  <Num_RotatableBonds> (1,974)
4

>  <Name> (1,974)
YK-4-279.cdx

$$$$
Reversine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,975)
1977

>  <Formula> (1,975)
C21H27N7O

>  <MolWeight> (1,975)
393.48538

>  <Item Name> (1,975)
Reversine

>  <Catalog Number> (1,975)
S7588

>  <Synonyms> (1,975)
N/A

>  <Target> (1,975)
Adenosine Receptor

>  <Form> (1,975)
Free Base

>  <URL> (1,975)
http://www.selleckchem.com/products/reversine.html

>  <CAS Number> (1,975)
656820-32-5

>  <ALogP> (1,975)
3.893

>  <HBA_Count> (1,975)
4

>  <HBD_Count> (1,975)
3

>  <Num_RotatableBonds> (1,975)
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>  <Name> (1,975)
Reversine.cdx

$$$$
U73122.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,976)
1978

>  <Formula> (1,976)
C29H40N2O3

>  <MolWeight> (1,976)
464.6395

>  <Item Name> (1,976)
U73122

>  <Catalog Number> (1,976)
S8011

>  <Synonyms> (1,976)
N/A

>  <Target> (1,976)
Phospholipase (e.g. PLA)

>  <Form> (1,976)
Free Base

>  <URL> (1,976)
http://www.selleckchem.com/products/u73122.html

>  <CAS Number> (1,976)
112648-68-7

>  <ALogP> (1,976)
5.391

>  <HBA_Count> (1,976)
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>  <HBD_Count> (1,976)
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>  <Num_RotatableBonds> (1,976)
9

>  <Name> (1,976)
U73122.cdx

$$$$
CAY10603.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (1,982)
1984

>  <Formula> (1,982)
C22H21F3N6O3S

>  <MolWeight> (1,982)
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S7644

>  <Synonyms> (1,982)
N/A

>  <Target> (1,982)
FAK

>  <Form> (1,982)
Free Base

>  <URL> (1,982)
http://www.selleckchem.com/products/pf-431396.html

>  <CAS Number> (1,982)
717906-29-1

>  <ALogP> (1,982)
3.102

>  <HBA_Count> (1,982)
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>  <Name> (1,982)
PF-431396.cdx

$$$$
BMH-21.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,983)
1985

>  <Formula> (1,983)
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>  <Synonyms> (1,983)
N/A

>  <Target> (1,983)
DNA/RNA Synthesis

>  <Form> (1,983)
Free Base

>  <URL> (1,983)
http://www.selleckchem.com/products/bmh-21.html

>  <CAS Number> (1,983)
896705-16-1

>  <ALogP> (1,983)
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>  <Name> (1,983)
BMH-21.cdx

$$$$
PND-1186 (VS-471).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,984)
1986

>  <Formula> (1,984)
C25H26F3N5O3

>  <MolWeight> (1,984)
501.5008496

>  <Item Name> (1,984)
PND-1186 (VS-4718)

>  <Catalog Number> (1,984)
S7653

>  <Synonyms> (1,984)
SR-2156

>  <Target> (1,984)
FAK

>  <Form> (1,984)
Free Base

>  <URL> (1,984)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

>  <CAS Number> (1,984)
1061353-68-1

>  <ALogP> (1,984)
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>  <HBA_Count> (1,984)
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>  <HBD_Count> (1,984)
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8

>  <Name> (1,984)
PND-1186 (VS-471).cdx

$$$$
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Microtubule Associated

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>  <CAS Number> (1,988)
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N/A

>  <Target> (1,989)
HDAC

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>  <URL> (1,989)
http://www.selleckchem.com/products/hpob.html

>  <CAS Number> (1,989)
1429651-50-2

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>  <Name> (1,989)
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$$$$
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1992

>  <Formula> (1,990)
C23H21Cl2FN4O3

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>  <Item Name> (1,990)
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>  <Catalog Number> (1,990)
S7358

>  <Synonyms> (1,990)
NOV120101

>  <Target> (1,990)
EGFR

>  <Form> (1,990)
Free Base

>  <URL> (1,990)
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>  <CAS Number> (1,990)
1092364-38-9

>  <ALogP> (1,990)
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>  <Name> (1,990)
Poziotinib (HM781-36B, NOV120101).cdx

$$$$
ML234.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (1,991)
1993

>  <Formula> (1,991)
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>  <MolWeight> (1,991)
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>  <Item Name> (1,991)
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>  <Catalog Number> (1,991)
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>  <Synonyms> (1,991)
N/A

>  <Target> (1,991)
Histone Demethylase

>  <Form> (1,991)
Free Base

>  <URL> (1,991)
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>  <CAS Number> (1,991)
1222800-79-4

>  <ALogP> (1,991)
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>  <Name> (1,991)
ML234.cdx

$$$$
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csChFnd80/10191617512D

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>  <Mol_ID> (1,992)
1994

>  <Formula> (1,992)
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>  <MolWeight> (1,992)
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>  <Item Name> (1,992)
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>  <Catalog Number> (1,992)
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>  <Synonyms> (1,992)
N/A

>  <Target> (1,992)
5-HT Receptor

>  <Form> (1,992)
Salt

>  <URL> (1,992)
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>  <CAS Number> (1,992)
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>  <Name> (1,992)
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$$$$
Edoxaban.cdx
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1995

>  <Formula> (1,993)
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>  <Target> (1,993)
Factor Xa

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Salt

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

>  <CAS Number> (1,993)
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>  <Name> (1,993)
Edoxaban.cdx

$$$$
4SC-202.cdx
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>  <Form> (1,994)
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>  <URL> (1,994)
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>  <CAS Number> (1,994)
910462-43-0

>  <ALogP> (1,994)
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>  <Name> (1,994)
4SC-202.cdx

$$$$
SecinH3.cdx
csChFnd80/10191617512D

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>  <URL> (1,995)
http://www.selleckchem.com/products/secinh3.html

>  <CAS Number> (1,995)
853625-60-2

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>  <Name> (1,995)
SecinH3.cdx

$$$$
GSK2830371.cdx
csChFnd80/10191617512D

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  5  6  2  0  0  0  0
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 12  7  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,000)
2002

>  <Formula> (2,000)
C22H30ClN3O3S2

>  <MolWeight> (2,000)
484.0749

>  <Item Name> (2,000)
FTI 277 HCl

>  <Catalog Number> (2,000)
S7465

>  <Synonyms> (2,000)
N/A

>  <Target> (2,000)
Transferase

>  <Form> (2,000)
Salt

>  <URL> (2,000)
http://www.selleckchem.com/products/fti-277-hcl.html

>  <CAS Number> (2,000)
180977-34-8

>  <ALogP> (2,000)
2.897

>  <HBA_Count> (2,000)
3

>  <HBD_Count> (2,000)
3

>  <Num_RotatableBonds> (2,000)
12

>  <Name> (2,000)
FTI 277 HCl.cdx

$$$$
GKT137831.cdx
csChFnd80/10191617512D

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    6.3790    2.9660    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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  3  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 17  1  2  0  0  0  0
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 25 20  1  0  0  0  0
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 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,001)
2003

>  <Formula> (2,001)
C21H19ClN4O2

>  <MolWeight> (2,001)
394.85416

>  <Item Name> (2,001)
GKT137831

>  <Catalog Number> (2,001)
S7171

>  <Synonyms> (2,001)
N/A

>  <Target> (2,001)
Others

>  <Form> (2,001)
Free Base

>  <URL> (2,001)
http://www.selleckchem.com/products/gkt137831.html

>  <CAS Number> (2,001)
1218942-37-0

>  <ALogP> (2,001)
2.366

>  <HBA_Count> (2,001)
2

>  <HBD_Count> (2,001)
1

>  <Num_RotatableBonds> (2,001)
3

>  <Name> (2,001)
GKT137831.cdx

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/10191617512D

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   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.3990    7.0000    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
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  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
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 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,002)
2004

>  <Formula> (2,002)
C24H28Cl2N2O4

>  <MolWeight> (2,002)
479.39612

>  <Item Name> (2,002)
SBE 13 HCl

>  <Catalog Number> (2,002)
S7720

>  <Synonyms> (2,002)
N/A

>  <Target> (2,002)
PLK

>  <Form> (2,002)
Salt

>  <URL> (2,002)
http://www.selleckchem.com/products/sbe-13-hcl.html

>  <CAS Number> (2,002)
1052532-15-6

>  <ALogP> (2,002)
4.895

>  <HBA_Count> (2,002)
5

>  <HBD_Count> (2,002)
1

>  <Num_RotatableBonds> (2,002)
11

>  <Name> (2,002)
SBE 13 hydrochloride.cdx

$$$$
Bikinin.cdx
csChFnd80/10191617512D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  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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 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (2,003)
2005

>  <Formula> (2,003)
C9H9BrN2O3

>  <MolWeight> (2,003)
273.08336

>  <Item Name> (2,003)
Bikinin

>  <Catalog Number> (2,003)
S7722

>  <Synonyms> (2,003)
N/A

>  <Target> (2,003)
GSK-3

>  <Form> (2,003)
Free Base

>  <URL> (2,003)
http://www.selleckchem.com/products/bikinin.html

>  <CAS Number> (2,003)
188011-69-0

>  <ALogP> (2,003)
0.932

>  <HBA_Count> (2,003)
3

>  <HBD_Count> (2,003)
1

>  <Num_RotatableBonds> (2,003)
4

>  <Name> (2,003)
Bikinin.cdx

$$$$
SD208.cdx
csChFnd80/10191617512D

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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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M  END
>  <Mol_ID> (2,004)
2006

>  <Formula> (2,004)
C17H10ClFN6

>  <MolWeight> (2,004)
352.7529032

>  <Item Name> (2,004)
SD-208

>  <Catalog Number> (2,004)
S7624

>  <Synonyms> (2,004)
N/A

>  <Target> (2,004)
TGF-beta/Smad

>  <Form> (2,004)
Free Base

>  <URL> (2,004)
http://www.selleckchem.com/products/sd-208.html

>  <CAS Number> (2,004)
627536-09-8

>  <ALogP> (2,004)
3.139

>  <HBA_Count> (2,004)
5

>  <HBD_Count> (2,004)
1

>  <Num_RotatableBonds> (2,004)
3

>  <Name> (2,004)
SD208.cdx

$$$$
LFM-A13.cdx
csChFnd80/10191617512D

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>  <Target> (2,010)
S6 Kinase

>  <Form> (2,010)
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>  <URL> (2,010)
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>  <CAS Number> (2,010)
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csChFnd80/10191617512D

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>  <Mol_ID> (2,011)
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>  <Formula> (2,011)
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>  <URL> (2,011)
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>  <CAS Number> (2,011)
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>  <ALogP> (2,011)
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RP56976 (NSC 628503) Trihydrate

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Microtubule Associated

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,031)
2033

>  <Formula> (2,031)
C21H22Cl2FN5O

>  <MolWeight> (2,031)
450.3366832

>  <Item Name> (2,031)
Crizotinib (PF-02341066)

>  <Catalog Number> (2,031)
S1068

>  <Synonyms> (2,031)
N/A

>  <Target> (2,031)
c-Met, ALK

>  <URL> (2,031)
http://www.selleckchem.com/products/PF-2341066.html

>  <CAS Number> (2,031)
877399-52-5, 877399-53-6 (acetate)

>  <ALogP> (2,031)
3.693

>  <HBA_Count> (2,031)
3

>  <HBD_Count> (2,031)
2

>  <Num_RotatableBonds> (2,031)
5

>  <Name> (2,031)
PF-2341066.cdx

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,032)
2034

>  <Formula> (2,032)
C24H30ClN7O2

>  <MolWeight> (2,032)
483.9937

>  <Item Name> (2,032)
PD 0332991 (Palbociclib) HCl

>  <Catalog Number> (2,032)
S1116

>  <Synonyms> (2,032)
N/A

>  <Target> (2,032)
CDK

>  <URL> (2,032)
http://www.selleckchem.com/products/PD-0332991.html

>  <CAS Number> (2,032)
827022-32-2, 571190-30-2 (free base)

>  <ALogP> (2,032)
3.183

>  <HBA_Count> (2,032)
5

>  <HBD_Count> (2,032)
2

>  <Num_RotatableBonds> (2,032)
5

>  <Name> (2,032)
PD-0332991 hydrochloride.cdx

$$$$
S-crizotinib.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,033)
2035

>  <Formula> (2,033)
C21H22Cl2FN5O

>  <MolWeight> (2,033)
450.3366832

>  <Item Name> (2,033)
(S)-crizotinib

>  <Catalog Number> (2,033)
S7505

>  <Synonyms> (2,033)
N/A

>  <Target> (2,033)
Others

>  <Form> (2,033)
Free Base

>  <URL> (2,033)
http://www.selleckchem.com/products/s-crizotinib.html

>  <CAS Number> (2,033)
1374356-45-2

>  <ALogP> (2,033)
3.693

>  <HBA_Count> (2,033)
3

>  <HBD_Count> (2,033)
2

>  <Num_RotatableBonds> (2,033)
5

>  <Name> (2,033)
S-crizotinib.cdx

$$$$
SAR405838 (MI-773).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,034)
2036

>  <Formula> (2,034)
C29H34Cl2FN3O3

>  <MolWeight> (2,034)
562.5029632

>  <Item Name> (2,034)
MI-773 (SAR405838)

>  <Catalog Number> (2,034)
S7649

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
Mdm2

>  <Form> (2,034)
Free Base

>  <URL> (2,034)
http://www.selleckchem.com/products/mi-773-sar405838.html

>  <CAS Number> (2,034)
1303607-60-4

>  <ALogP> (2,034)
4.856

>  <HBA_Count> (2,034)
2

>  <HBD_Count> (2,034)
4

>  <Num_RotatableBonds> (2,034)
5

>  <Name> (2,034)
SAR405838 (MI-773).cdx

$$$$
UM729 (C07).cdx
csChFnd80/10191617512D

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Ferroptosis

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Liproxstatin-1.cdx

$$$$
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Afatinib dimaleate.cdx

$$$$
LY2409881.cdx
csChFnd80/10191617512D

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LY2409881.cdx

$$$$
BV-6.cdx
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CDK

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csChFnd80/10191617512D

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$$$$
AT7519 HCl.cdx
csChFnd80/10191617512D

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N/A

>  <Target> (2,065)
CDK

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Salt

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http://www.selleckchem.com/products/at7519-hcl.html

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902135-91-5

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AT7519 HCl.cdx

$$$$
VER155008.cdx
csChFnd80/10191617512D

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HSP (e.g. HSP90)

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>  <URL> (2,066)
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>  <CAS Number> (2,066)
1134156-31-2

>  <ALogP> (2,066)
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VER155008.cdx

$$$$
ARRY-614.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,067)
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>  <Formula> (2,067)
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>  <MolWeight> (2,067)
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>  <Item Name> (2,067)
Pexmetinib (ARRY-614)

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>  <Synonyms> (2,067)
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>  <Target> (2,067)
p38 MAPK

>  <Form> (2,067)
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>  <URL> (2,067)
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>  <CAS Number> (2,067)
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>  <Name> (2,067)
ARRY-614.cdx

$$$$
GSK J1.cdx
csChFnd80/10191617512D

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>  <Target> (2,072)
CSF-1R

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PLX3397.cdx

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csChFnd80/10191617512D

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>  <Formula> (2,073)
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XL518

>  <Target> (2,073)
MEK

>  <Form> (2,073)
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>  <URL> (2,073)
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GDC-0973(XL518,RG7420.cdx

$$$$
BVD-523.cdx
csChFnd80/10191617512D

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>  <Formula> (2,074)
C21H22Cl2N4O2

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Ulixertinib (BVD-523, VRT752271)

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S7854

>  <Synonyms> (2,074)
N/A

>  <Target> (2,074)
ERK

>  <Form> (2,074)
Free Base

>  <URL> (2,074)
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BVD-523.cdx

$$$$
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2077

>  <Formula> (2,075)
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N/A

>  <Target> (2,075)
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>  <Form> (2,075)
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379270-37-8

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$$$$
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Licochalcone A.cdx
csChFnd80/10191617512D

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Estrogen/progestogen Receptor

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Free Base

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58749-22-7

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Licochalcone A.cdx

$$$$
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csChFnd80/10191617512D

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>  <Target> (2,078)
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>  <Form> (2,078)
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Eltrombopag diethanolamine salt.cdx

$$$$
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csChFnd80/10191617512D

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>  <Synonyms> (2,079)
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>  <Target> (2,079)
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Free Base

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496775-61-2

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Eltrombopag (Promacta).cdx

$$$$
E3330.cdx
csChFnd80/10191617512D

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Endoxifen HCl.cdx
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Estrogen/progestogen Receptor

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Salt

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Endoxifen HCl.cdx

$$$$
CPI-169.cdx
csChFnd80/10191617512D

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Histone Methyltransferase

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$$$$
SC79.cdx
csChFnd80/10191617512D

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Akt

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$$$$
BI-847325.cdx
csChFnd80/10191617512D

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>  <Target> (2,090)
c-Met

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NPS-1034.cdx

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>  <Formula> (2,091)
C26H32ClN2O8PS

>  <MolWeight> (2,091)
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>  <Item Name> (2,091)
KN-93 Phosphate

>  <Catalog Number> (2,091)
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>  <Synonyms> (2,091)
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>  <Target> (2,091)
CaMK

>  <Form> (2,091)
Free Base

>  <URL> (2,091)
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>  <CAS Number> (2,091)
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KN-93 H3PO4.cdx

$$$$
S4002.cdx
csChFnd80/10191617512D

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>  <Formula> (2,092)
C16H20F6N5O6P

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Sitagliptin phosphate monohydrate

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MK-0431

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DPP-4

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>  <URL> (2,092)
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S4002.cdx

$$$$
Dyngo-4a.cdx
csChFnd80/10191617512D

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AMI-1.cdx
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UM171.cdx
csChFnd80/10191617512D

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C30H30CaO8

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>  <Item Name> (2,101)
Fenoprofen calcium hydrate

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>  <Target> (2,101)
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Free Base

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71720-56-4

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S3027.cdx

$$$$
S4059.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,102)
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>  <Formula> (2,102)
C5FeN6Na2O

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Sodium Nitroprusside

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>  <Synonyms> (2,102)
N/A

>  <Target> (2,102)
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Free Base

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>  <CAS Number> (2,102)
14402-89-2

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S4059.cdx

$$$$
Sertaconazole nitrate.cdx
csChFnd80/10191617512D

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2105

>  <Formula> (2,103)
C20H16Cl3N3O4S

>  <MolWeight> (2,103)
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Sertaconazole nitrate

>  <Catalog Number> (2,103)
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>  <Synonyms> (2,103)
FI-7045

>  <Target> (2,103)
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>  <Form> (2,103)
Nitrate

>  <URL> (2,103)
http://www.selleckchem.com/products/sertaconazole-nitrate.html

>  <CAS Number> (2,103)
99592-39-9

>  <ALogP> (2,103)
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Sertaconazole nitrate.cdx

$$$$
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csChFnd80/10191617512D

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>  <Mol_ID> (2,104)
2106

>  <Formula> (2,104)
C21H27N3O5

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>  <Item Name> (2,104)
Pyrilamine maleate

>  <Catalog Number> (2,104)
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>  <Synonyms> (2,104)
Mepyramine Maleate

>  <Target> (2,104)
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maleate

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Pyrilamine Maleate.cdx

$$$$
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csChFnd80/10191617512D

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Omaveloxolone (RTA-408)

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>  <Target> (2,105)
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1474034-05-3

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RTA 408.cdx

$$$$
8-Bromo-cAMP.cdx
csChFnd80/10191617512D

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M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
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>  <Formula> (2,106)
C10H10BrN5NaO6P

>  <MolWeight> (2,106)
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8-Bromo-cAMP

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>  <Target> (2,106)
PKA

>  <Form> (2,106)
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>  <URL> (2,106)
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8-Bromo-cAMP.cdx

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/10191617512D

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M  END
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2109

>  <Formula> (2,107)
C11H13BrFN7O4S

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>  <Item Name> (2,107)
Epacadostat (INCB024360)

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>  <Synonyms> (2,107)
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>  <Target> (2,107)
IDO

>  <Form> (2,107)
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>  <CAS Number> (2,107)
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Epacadostat (INCB024360).cdx

$$$$
Smoothened agonist (SAG) HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,108)
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>  <Formula> (2,108)
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>  <MolWeight> (2,108)
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>  <Item Name> (2,108)
Smoothened Agonist (SAG) HCl

>  <Catalog Number> (2,108)
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>  <Synonyms> (2,108)
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>  <Target> (2,108)
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>  <Form> (2,108)
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>  <URL> (2,108)
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>  <CAS Number> (2,108)
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>  <ALogP> (2,108)
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Smoothened agonist (SAG) HCl.cdx

$$$$
TH287.cdx
csChFnd80/10191617512D

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Histone Methyltransferase

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Free Base

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http://www.selleckchem.com/products/cpi-360.html

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1802175-06-9

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>  <Target> (2,118)
BTK

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>  <URL> (2,118)
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ONO-4059.cdx

$$$$
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csChFnd80/10191617512D

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>  <Target> (2,119)
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Free Base

>  <URL> (2,119)
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Isoxazole 9 (ISX-9).cdx

$$$$
Oleuropein.cdx
csChFnd80/10191617512D

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>  <Item Name> (2,120)
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>  <Target> (2,120)
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>  <URL> (2,120)
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32619-42-4

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Oleuropein.cdx

$$$$
MMAE.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,124)
2126

>  <Formula> (2,124)
C27H41F2N5O

>  <MolWeight> (2,124)
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PF-03084014 (PF-3084014)

>  <Catalog Number> (2,124)
S8018

>  <Synonyms> (2,124)
N/A

>  <Target> (2,124)
Gamma-secretase

>  <Form> (2,124)
Free Base

>  <URL> (2,124)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

>  <CAS Number> (2,124)
1290543-63-3

>  <ALogP> (2,124)
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>  <Name> (2,124)
PF-03084014.cdx

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/10191617512D

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2127

>  <Formula> (2,125)
C25H29N3O3

>  <MolWeight> (2,125)
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>  <Item Name> (2,125)
PD-1/PD-L1 inhibitor 2

>  <Catalog Number> (2,125)
S7912

>  <Synonyms> (2,125)
N/A

>  <Target> (2,125)
Others

>  <Form> (2,125)
Free Base

>  <URL> (2,125)
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>  <CAS Number> (2,125)
1675203-84-5

>  <ALogP> (2,125)
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>  <HBD_Count> (2,125)
2

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10

>  <Name> (2,125)
PD-L1 inhibitor 2.cdx

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/10191617512D

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2128

>  <Formula> (2,126)
C24H16F3NO4

>  <MolWeight> (2,126)
439.3833496

>  <Item Name> (2,126)
Tiplaxtinin (PAI-039)

>  <Catalog Number> (2,126)
S7922

>  <Synonyms> (2,126)
N/A

>  <Target> (2,126)
Others

>  <Form> (2,126)
Free Base

>  <URL> (2,126)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

>  <CAS Number> (2,126)
393105-53-8

>  <ALogP> (2,126)
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0

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>  <Name> (2,126)
Tiplaxtinin(PAI-039).cdx

$$$$
GSK2801.cdx
csChFnd80/10191617512D

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2129

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>  <MolWeight> (2,127)
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>  <Item Name> (2,127)
GSK2801

>  <Catalog Number> (2,127)
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>  <Synonyms> (2,127)
N/A

>  <Target> (2,127)
Epigenetic Reader Domain

>  <Form> (2,127)
Free Base

>  <URL> (2,127)
http://www.selleckchem.com/products/gsk2801.html

>  <CAS Number> (2,127)
1619994-68-1

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>  <Name> (2,127)
GSK2801.cdx

$$$$
SBI-0206965.cdx
csChFnd80/10191617512D

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Dopamine Receptor

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untitled.cdx
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 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  2  1  0  0  0  0
M  END
>  <Mol_ID> (2,178)
2180

>  <Formula> (2,178)
C14H15Cl2NS

>  <MolWeight> (2,178)
300.2466

>  <Item Name> (2,178)
Ticlopidine hydrochloride

>  <Catalog Number> (2,178)
S1984

>  <Synonyms> (2,178)
N/A

>  <Target> (2,178)
P2 Receptor

>  <Form> (2,178)
Hydrochloride

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

>  <CAS Number> (2,178)
53885-35-1

>  <ALogP> (2,178)
4.275

>  <HBA_Count> (2,178)
0

>  <HBD_Count> (2,178)
0

>  <Num_RotatableBonds> (2,178)
2

>  <Name> (2,178)
Ticlopidine hydrochloride.cdx

$$$$
Disodium Cromoglycate.cdx
csChFnd80/10191617512D

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    3.6289   10.4854    0.0000 C   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
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    6.0538   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2620    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6869    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7406    2.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5703    6.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.1703    6.2927    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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  2  7  1  0  0  0  0
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  8  9  2  0  0  0  0
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  8 12  1  0  0  0  0
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 30 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,179)
2181

>  <Formula> (2,179)
C23H14Na2O11

>  <MolWeight> (2,179)
512.3302

>  <Item Name> (2,179)
Disodium Cromoglycate

>  <Catalog Number> (2,179)
S1911

>  <Synonyms> (2,179)
Gynazole

>  <Target> (2,179)
Others

>  <Form> (2,179)
Sodium Salt

>  <URL> (2,179)
http://www.selleckchem.com/products/disodium-Cromoglycate.html

>  <CAS Number> (2,179)
15826-37-6

>  <ALogP> (2,179)
-1.178

>  <HBA_Count> (2,179)
6

>  <HBD_Count> (2,179)
1

>  <Num_RotatableBonds> (2,179)
8

>  <Name> (2,179)
Disodium Cromoglycate.cdx

$$$$
Tranexamic acid.cdx
csChFnd80/10191617512D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.9854    0.0000 O   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
  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  1  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,180)
2182

>  <Formula> (2,180)
C8H15NO2

>  <MolWeight> (2,180)
157.2102

>  <Item Name> (2,180)
Tranexamic acid (Transamin)

>  <Catalog Number> (2,180)
S1875

>  <Synonyms> (2,180)
Cyklokapron

>  <Form> (2,180)
Free Base

>  <URL> (2,180)
http://www.selleckchem.com/products/tranexamic-acid-transamin.html

>  <CAS Number> (2,180)
1197-18-8

>  <ALogP> (2,180)
-1.753

>  <HBA_Count> (2,180)
1

>  <HBD_Count> (2,180)
1

>  <Num_RotatableBonds> (2,180)
2

>  <Name> (2,180)
Tranexamic acid.cdx

$$$$
Flubendazole.cdx
csChFnd80/10191617512D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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M  END
>  <Mol_ID> (2,181)
2183

>  <Formula> (2,181)
C16H12FN3O3

>  <MolWeight> (2,181)
313.2831832

>  <Item Name> (2,181)
Flubendazole (Flutelmium)

>  <Catalog Number> (2,181)
S1837

>  <Synonyms> (2,181)
N/A

>  <Target> (2,181)
Others

>  <Form> (2,181)
Free Base

>  <URL> (2,181)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

>  <CAS Number> (2,181)
31430-15-6

>  <ALogP> (2,181)
3.26

>  <HBA_Count> (2,181)
4

>  <HBD_Count> (2,181)
2

>  <Num_RotatableBonds> (2,181)
4

>  <Name> (2,181)
Flubendazole.cdx

$$$$
NADIDE.cdx
csChFnd80/10191617512D

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 38 42  1  0  0  0  0
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 11  7  1  6  0  0  0
M  END
>  <Mol_ID> (2,182)
2184

>  <Formula> (2,182)
C21H27N7O14P2

>  <MolWeight> (2,182)
663.425102

>  <Item Name> (2,182)
NAD+

>  <Catalog Number> (2,182)
S2518

>  <Synonyms> (2,182)
N/A

>  <Target> (2,182)
Others

>  <Form> (2,182)
Free Base

>  <URL> (2,182)
http://www.selleckchem.com/products/nad.html

>  <CAS Number> (2,182)
53-84-9

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>  <Name> (2,182)
NADIDE.cdx

$$$$
Streptomycin sulfate.cdx
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>  <Synonyms> (2,183)
N/A

>  <Target> (2,183)
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>  <Form> (2,183)
Sulfate

>  <URL> (2,183)
http://www.selleckchem.com/products/streptomycin-sulfate.html

>  <CAS Number> (2,183)
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>  <Name> (2,183)
Streptomycin sulfate.cdx

$$$$
Clindamycin phosphate.cdx
csChFnd80/10191617512D

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>  <Catalog Number> (2,184)
S2048

>  <Synonyms> (2,184)
N/A

>  <Target> (2,184)
Others

>  <Form> (2,184)
Phosphate

>  <URL> (2,184)
http://www.selleckchem.com/products/clindamycin-phosphate.html

>  <CAS Number> (2,184)
24729-96-2

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Clindamycin phosphate.cdx

$$$$
Etidronate.cdx
csChFnd80/10191617512D

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$$$$
L-Arginine hydrochloride.cdx
csChFnd80/10191617512D

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csChFnd80/10191617512D

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$$$$
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csChFnd80/10191617512D

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$$$$
Sitaxentan sodium.cdx
csChFnd80/10191617512D

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SAR131675.cdx
csChFnd80/10191617512D

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M  END
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N/A

>  <Target> (2,197)
VEGFR

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$$$$
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csChFnd80/10191617512D

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>  <Formula> (2,198)
C19H25ClN2O

>  <MolWeight> (2,198)
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Palonosetron HCl

>  <Catalog Number> (2,198)
S3050

>  <Synonyms> (2,198)
N/A

>  <Target> (2,198)
5-HT Receptor

>  <Form> (2,198)
HCL

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135729-62-3

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Palonosetron HCl.cdx

$$$$
(R)-baclofen.cdx
csChFnd80/10191617512D

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M  END
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>  <Formula> (2,199)
C10H12ClNO2

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(R)-baclofen

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S3072

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N/A

>  <Target> (2,199)
GABA Receptor

>  <Form> (2,199)
Free Base

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>  <CAS Number> (2,199)
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(R)-baclofen.cdx

$$$$
untitled.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,200)
2203

>  <Formula> (2,200)
C21H46NO4P

>  <MolWeight> (2,200)
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>  <Item Name> (2,200)
Miltefosine (Hexadecylphosphocholine)

>  <Catalog Number> (2,200)
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>  <Synonyms> (2,200)
N/A

>  <Target> (2,200)
Akt

>  <Form> (2,200)
Free Base

>  <URL> (2,200)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

>  <CAS Number> (2,200)
58066-85-6

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untitled.cdx

$$$$
Schisandrin B.cdx
csChFnd80/10191617512D

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>  <Formula> (2,201)
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>  <Item Name> (2,201)
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>  <Synonyms> (2,201)
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>  <Target> (2,201)
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>  <Form> (2,201)
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>  <URL> (2,201)
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>  <CAS Number> (2,201)
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>  <ALogP> (2,201)
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Schisandrin B.cdx

$$$$
L-NAME HCl.cdx
csChFnd80/10191617512D

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 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> (2,202)
2205

>  <Formula> (2,202)
C7H16ClN5O4

>  <MolWeight> (2,202)
269.68604

>  <Item Name> (2,202)
L-NAME HCl

>  <Catalog Number> (2,202)
S2877

>  <Synonyms> (2,202)
N/A

>  <Target> (2,202)
Others

>  <Form> (2,202)
HCl

>  <URL> (2,202)
http://www.selleckchem.com/products/l-name-hcl.html

>  <CAS Number> (2,202)
51298-62-5

>  <ALogP> (2,202)
1.463

>  <HBA_Count> (2,202)
2

>  <HBD_Count> (2,202)
3

>  <Num_RotatableBonds> (2,202)
9

>  <Name> (2,202)
L-NAME HCl.cdx

$$$$
Hygromycin B.cdx
csChFnd80/10191617512D

 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> (2,203)
2206

>  <Formula> (2,203)
C20H37N3O13

>  <MolWeight> (2,203)
527.52008

>  <Item Name> (2,203)
Hygromycin B

>  <Catalog Number> (2,203)
S2908

>  <Synonyms> (2,203)
N/A

>  <Target> (2,203)
Others

>  <Form> (2,203)
Free Base

>  <URL> (2,203)
http://www.selleckchem.com/products/hygromycin-b.html

>  <CAS Number> (2,203)
31282-04-9

>  <ALogP> (2,203)
-5.97

>  <HBA_Count> (2,203)
5

>  <HBD_Count> (2,203)
11

>  <Num_RotatableBonds> (2,203)
6

>  <Name> (2,203)
Hygromycin B.cdx

$$$$
Amikacin sulfate.cdx
csChFnd80/10191617512D

 50 50  0  0  0  0  0  0  0  0999 V2000
    7.7009    9.3886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3870   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    9.3886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3676    8.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   11.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976   10.5877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   10.6070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5977    8.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    6.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3094   11.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0288   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    6.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9471   13.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726   10.5877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0288   12.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5784    5.6760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6817    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7591    5.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4589   11.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2726    9.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   11.8061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2902    4.4578    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676    3.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6772   10.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   14.2363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3913   13.0116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4298   10.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784    3.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    4.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8762   11.2802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415   14.2363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1870   15.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684   15.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6169   15.4866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9467    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    6.1955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    7.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3467    4.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7418    6.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5075    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3026    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 18 12  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  6  0  0  0
 16 22  1  0  0  0  0
 16 23  1  6  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  1  0  0  0
 20 28  1  1  0  0  0
 20 26  1  0  0  0  0
 22 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  6  0  0  0
 26 33  1  6  0  0  0
 27 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 37  1  1  0  0  0
 31 38  1  1  0  0  0
 31 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (2,204)
2207

>  <Formula> (2,204)
C22H47N5O21S2

>  <MolWeight> (2,204)
781.75948

>  <Item Name> (2,204)
Amikacin sulfate

>  <Catalog Number> (2,204)
S3065

>  <Synonyms> (2,204)
N/A

>  <Target> (2,204)
Others

>  <Form> (2,204)
Sulfate

>  <URL> (2,204)
http://www.selleckchem.com/products/amikacin-sulfate.html

>  <CAS Number> (2,204)
39831-55-5

>  <ALogP> (2,204)
-9.64

>  <HBA_Count> (2,204)
5

>  <HBD_Count> (2,204)
13

>  <Num_RotatableBonds> (2,204)
10

>  <Name> (2,204)
Amikacin sulfate.cdx

$$$$
G-418 sulphate.cdx
csChFnd80/10191617512D

 44 44  0  0  0  0  0  0  0  0999 V2000
    8.3875    9.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6885    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7949    9.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6992   10.9874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3044    8.5845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3833    7.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4983    8.5768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3097   10.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3981   12.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6035    7.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    9.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8223    8.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1735    7.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    7.3705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2141    9.7969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348    8.0165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1480   10.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1816    6.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    8.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031    6.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5135    6.6632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1933    8.4226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1025    6.1521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2015    4.9425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9402    6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7066    5.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5219    9.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3961    7.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4047    9.7871    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3997    4.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    9.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020   10.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0015    1.6095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9566    0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0822    0.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9221    2.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1167    2.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    1.0558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    1.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    1.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  9  1  1  0  0  0
  4  8  1  0  0  0  0
  5 10  1  6  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
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>  <Target> (2,205)
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>  <Form> (2,205)
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csChFnd80/10191617512D

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>  <Formula> (2,206)
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Prazosin HCl

>  <Catalog Number> (2,206)
S1424

>  <Synonyms> (2,206)
Minipress,Vasoflex,Pressin and Hypovase

>  <Target> (2,206)
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>  <Form> (2,206)
Free Base

>  <URL> (2,206)
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Prazosin hydrochloride.cdx

$$$$
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csChFnd80/10191617512D

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>  <Formula> (2,207)
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>  <MolWeight> (2,207)
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>  <Item Name> (2,207)
Calcifediol

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>  <Synonyms> (2,207)
Calcidiol, Didrogyl, Hidroferol

>  <Target> (2,207)
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Free Base

>  <URL> (2,207)
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Calcifediol.cdx

$$$$
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csChFnd80/10191617512D

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DEPEN (penicillamine).cdx

$$$$
LIQUID PRED (Lisinopril).cdx
csChFnd80/10191617512D

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>  <Formula> (2,209)
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Lisinopril (Zestril)

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Prinivil

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RAAS

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Free Base

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LIQUID PRED (Lisinopril).cdx

$$$$
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    6.0706    4.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    5.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1319    3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3700    2.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2864    3.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0252    4.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5922    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4823    7.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 14 10  1  6  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  2  0  0  0  0
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 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,210)
2213

>  <Formula> (2,210)
C22H33N3O6

>  <MolWeight> (2,210)
435.51392

>  <Item Name> (2,210)
Cilazapril monohydrate (Inhibace)

>  <Catalog Number> (2,210)
S2081

>  <Synonyms> (2,210)
N/A

>  <Target> (2,210)
RAAS

>  <Form> (2,210)
Monohydrate

>  <URL> (2,210)
http://www.selleckchem.com/products/cilazapril-monohydrate-inhibace.html

>  <CAS Number> (2,210)
92077-78-6

>  <ALogP> (2,210)
-0.922

>  <HBA_Count> (2,210)
4

>  <HBD_Count> (2,210)
1

>  <Num_RotatableBonds> (2,210)
9

>  <Name> (2,210)
Cilazapril monohydrate.cdx

$$$$
Fosinopril sodium.cdx
csChFnd80/10191617512D

 40 41  0  0  0  0  0  0  0  0999 V2000
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 40 35  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
>  <Mol_ID> (2,211)
2214

>  <Formula> (2,211)
C30H45NNaO7P

>  <MolWeight> (2,211)
585.644331

>  <Item Name> (2,211)
Fosinopril sodium (Monopril)

>  <Catalog Number> (2,211)
S2095

>  <Synonyms> (2,211)
N/A

>  <Target> (2,211)
RAAS

>  <Form> (2,211)
Sodium

>  <URL> (2,211)
http://www.selleckchem.com/products/fosinopril-sodium-monopril.html

>  <CAS Number> (2,211)
88889-14-9

>  <ALogP> (2,211)
4.129

>  <HBA_Count> (2,211)
5

>  <HBD_Count> (2,211)
0

>  <Num_RotatableBonds> (2,211)
15

>  <Name> (2,211)
Fosinopril sodium.cdx

$$$$
Dichlorphenamide.cdx
csChFnd80/10191617512D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8927    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
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M  END
>  <Mol_ID> (2,212)
2215

>  <Formula> (2,212)
C6H6Cl2N2O4S2

>  <MolWeight> (2,212)
305.15884

>  <Item Name> (2,212)
Dichlorphenamide (Diclofenamide)

>  <Catalog Number> (2,212)
S2177

>  <Synonyms> (2,212)
Diclofenamide

>  <Target> (2,212)
Others

>  <Form> (2,212)
Free Base

>  <URL> (2,212)
http://www.selleckchem.com/products/Dichlorphenamide(Diclofenamide).html

>  <CAS Number> (2,212)
120-97-8

>  <ALogP> (2,212)
0.569

>  <HBA_Count> (2,212)
4

>  <HBD_Count> (2,212)
2

>  <Num_RotatableBonds> (2,212)
2

>  <Name> (2,212)
Dichlorphenamide.cdx

$$$$
Tobramycin.cdx
csChFnd80/10191617512D

 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
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 13  8  1  0  0  0  0
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 14 17  1  0  0  0  0
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 20 15  1  0  0  0  0
  6 21  1  1  0  0  0
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 15 23  1  1  0  0  0
 19 24  1  1  0  0  0
 17 25  1  1  0  0  0
  3 26  1  6  0  0  0
  5 27  1  6  0  0  0
  7 28  1  6  0  0  0
 11 29  1  6  0  0  0
 13 30  1  6  0  0  0
 20 31  1  6  0  0  0
 18 32  1  6  0  0  0
 25 33  1  0  0  0  0
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M  END
>  <Mol_ID> (2,213)
2216

>  <Formula> (2,213)
C18H37N5O9

>  <MolWeight> (2,213)
467.51448

>  <Item Name> (2,213)
Tobramycin

>  <Catalog Number> (2,213)
S2514

>  <Synonyms> (2,213)
N/A

>  <Target> (2,213)
Others

>  <Form> (2,213)
Free Base

>  <URL> (2,213)
http://www.selleckchem.com/products/Tobramycin(free-base).html

>  <CAS Number> (2,213)
32986-56-4

>  <ALogP> (2,213)
-6.86

>  <HBA_Count> (2,213)
4

>  <HBD_Count> (2,213)
10

>  <Num_RotatableBonds> (2,213)
6

>  <Name> (2,213)
Tobramycin.cdx

$$$$
Vancomycin hydrochloride.cdx
csChFnd80/10191617512D

107115  0  0  0  0  0  0  0  0999 V2000
    1.2082   18.0736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082   16.6736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,214)
2217

>  <Formula> (2,214)
C66H76Cl3N9O24

>  <MolWeight> (2,214)
1485.71454

>  <Item Name> (2,214)
Vancomycin HCl (Vancocin)

>  <Catalog Number> (2,214)
S2575

>  <Synonyms> (2,214)
N/A

>  <Target> (2,214)
Others

>  <Form> (2,214)
HCl

>  <URL> (2,214)
http://www.selleckchem.com/products/vancomycin-hydrochloride-vancocin.html

>  <CAS Number> (2,214)
1404-93-9

>  <ALogP> (2,214)
-2.544

>  <HBA_Count> (2,214)
14

>  <HBD_Count> (2,214)
18

>  <Num_RotatableBonds> (2,214)
13

>  <Name> (2,214)
Vancomycin hydrochloride.cdx

$$$$
PJ34.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,215)
2218

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C17H17N3O2

>  <MolWeight> (2,215)
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>  <Item Name> (2,215)
PJ34

>  <Catalog Number> (2,215)
S2886

>  <Synonyms> (2,215)
N/A

>  <Target> (2,215)
PARP

>  <Form> (2,215)
HCl

>  <URL> (2,215)
http://www.selleckchem.com/products/pj34.html

>  <CAS Number> (2,215)
344458-15-7

>  <ALogP> (2,215)
1.429

>  <HBA_Count> (2,215)
2

>  <HBD_Count> (2,215)
2

>  <Num_RotatableBonds> (2,215)
3

>  <Name> (2,215)
PJ34.cdx

$$$$
Clevudine.cdx
csChFnd80/10191617512D

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csChFnd80/10191617512D

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HDAC

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315702-99-9

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LY-231514

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$$$$
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csChFnd80/10191617512D

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Gemzar

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DNA/RNA Synthesis

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122111-03-9

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$$$$
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csChFnd80/10191617512D

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DNA/RNA Synthesis

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csChFnd80/10191617512D

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Akt

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>  <URL> (2,222)
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csChFnd80/10191617512D

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csChFnd80/10191617512D

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>  <Target> (2,224)
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csChFnd80/10191617512D

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Aredia

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Sodium Salt

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csChFnd80/10191617512D

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C9H18ClNO2

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>  <CAS Number> (2,226)
60142-95-2

>  <ALogP> (2,226)
-1.104

>  <HBA_Count> (2,226)
1

>  <HBD_Count> (2,226)
1

>  <Num_RotatableBonds> (2,226)
3

>  <Name> (2,226)
Gabapentin hcl.cdx

$$$$
Galanthamine hydrobromide.cdx
csChFnd80/10191617512D

 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> (2,227)
2231

>  <Formula> (2,227)
C17H22BrNO3

>  <MolWeight> (2,227)
368.26548

>  <Item Name> (2,227)
Galanthamine hydrobromide

>  <Catalog Number> (2,227)
S1339

>  <Synonyms> (2,227)
Reminyl

>  <Target> (2,227)
AChR
mAChRs

>  <Form> (2,227)
Hydrobromide

>  <URL> (2,227)
http://www.selleckchem.com/products/Galanthamine-hydrobromide.html

>  <CAS Number> (2,227)
1953-04-4

>  <ALogP> (2,227)
1.933

>  <HBA_Count> (2,227)
2

>  <HBD_Count> (2,227)
1

>  <Num_RotatableBonds> (2,227)
1

>  <Name> (2,227)
Galanthamine hydrobromide.cdx

$$$$
Granisetron Hydrochloride.cdx
csChFnd80/10191617512D

 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> (2,228)
2232

>  <Formula> (2,228)
C18H25ClN4O

>  <MolWeight> (2,228)
348.8703

>  <Item Name> (2,228)
Granisetron HCl

>  <Catalog Number> (2,228)
S1345

>  <Synonyms> (2,228)
Kytril

>  <Target> (2,228)
5-HT Receptor

>  <Form> (2,228)
Hydrochloride

>  <URL> (2,228)
http://www.selleckchem.com/products/Granisetron-Hydrochloride.html

>  <CAS Number> (2,228)
107007-99-8

>  <ALogP> (2,228)
2.783

>  <HBA_Count> (2,228)
2

>  <HBD_Count> (2,228)
1

>  <Num_RotatableBonds> (2,228)
2

>  <Name> (2,228)
Granisetron Hydrochloride.cdx

$$$$
Dorzolamide HCL.cdx
csChFnd80/10191617512D

 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> (2,229)
2233

>  <Formula> (2,229)
C10H17ClN2O4S3

>  <MolWeight> (2,229)
360.90098

>  <Item Name> (2,229)
Dorzolamide HCL

>  <Catalog Number> (2,229)
S1375

>  <Synonyms> (2,229)
Trusopt, Cosopt

>  <Target> (2,229)
Carbonic Anhydrase

>  <Form> (2,229)
Hydrochloride

>  <URL> (2,229)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

>  <CAS Number> (2,229)
130693-82-2

>  <ALogP> (2,229)
0.527

>  <HBA_Count> (2,229)
4

>  <HBD_Count> (2,229)
2

>  <Num_RotatableBonds> (2,229)
3

>  <Name> (2,229)
Dorzolamide HCL.cdx

$$$$
Mizoribine.cdx
csChFnd80/10191617512D

 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> (2,230)
2234

>  <Formula> (2,230)
C9H13N3O6

>  <MolWeight> (2,230)
259.21602

>  <Item Name> (2,230)
Mizoribine (Bredinin)

>  <Catalog Number> (2,230)
S1384

>  <Synonyms> (2,230)
HE 69

>  <Target> (2,230)
DNA/RNA Synthesis

>  <Form> (2,230)
Free Base

>  <URL> (2,230)
http://www.selleckchem.com/products/Mizoribine.html

>  <CAS Number> (2,230)
50924-49-7

>  <ALogP> (2,230)
-2.409

>  <HBA_Count> (2,230)
3

>  <HBD_Count> (2,230)
5

>  <Num_RotatableBonds> (2,230)
3

>  <Name> (2,230)
Mizoribine.cdx

$$$$
Varenicline tartrate.cdx
csChFnd80/10191617512D

 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
    6.9952    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859    3.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1923    2.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5983    4.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    1.9400    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
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  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
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 22 12  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,231)
2236

>  <Formula> (2,231)
C17H19N3O6

>  <MolWeight> (2,231)
361.34926

>  <Item Name> (2,231)
Varenicline tartrate

>  <Catalog Number> (2,231)
S1440

>  <Synonyms> (2,231)
Chantix, Champix

>  <Target> (2,231)
AChR

>  <Form> (2,231)
Tartrate

>  <URL> (2,231)
http://www.selleckchem.com/products/Varenicline-tartrate.html

>  <CAS Number> (2,231)
375815-87-5

>  <ALogP> (2,231)
-3.33

>  <HBA_Count> (2,231)
4

>  <HBD_Count> (2,231)
3

>  <Num_RotatableBonds> (2,231)
3

>  <Name> (2,231)
Varenicline tartrate.cdx

$$$$
Azalomycin B.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,232)
2237

>  <Formula> (2,232)
C54H88O18

>  <MolWeight> (2,232)
1025.26572

>  <Item Name> (2,232)
Azalomycin-B

>  <Catalog Number> (2,232)
S1448

>  <Synonyms> (2,232)
Elaiophylin, Salbomycin, Gopalamicin, SNA 4606-3

>  <Target> (2,232)
Others

>  <Form> (2,232)
Free Base

>  <URL> (2,232)
http://www.selleckchem.com/products/Azalomycin-B.html

>  <CAS Number> (2,232)
37318-06-2

>  <ALogP> (2,232)
4.914

>  <HBA_Count> (2,232)
10

>  <HBD_Count> (2,232)
6

>  <Num_RotatableBonds> (2,232)
14

>  <Name> (2,232)
Azalomycin B.cdx

$$$$
Nanchangmycin.cdx
csChFnd80/10191617512D

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

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65101-87-3

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Nanchangmycin.cdx

$$$$
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Perindopril Erbumine (Aceon)

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Perindopril, Coversyl

>  <Target> (2,234)
RAAS

>  <Form> (2,234)
t-Butylamine

>  <URL> (2,234)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

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107133-36-8

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ACEON (perindopril erbumine).cdx

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/10191617512D

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C19H32N2O4

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Ibuprofen Lysine (NeoProfen)

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NeoProfen

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COX

>  <Form> (2,235)
Lysine

>  <URL> (2,235)
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57469-77-9

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NEOPROFEN (ibuprofen lysine).cdx

$$$$
P529.cdx
csChFnd80/10191617512D

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2241

>  <Formula> (2,236)
C24H22O6

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>  <Item Name> (2,236)
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P529

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mTOR

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Free Base

>  <URL> (2,236)
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>  <CAS Number> (2,236)
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P529.cdx

$$$$
MK3207 hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,237)
2242

>  <Formula> (2,237)
C31H30ClF2N5O3

>  <MolWeight> (2,237)
594.0514064

>  <Item Name> (2,237)
MK3207 HCl

>  <Catalog Number> (2,237)
S1542

>  <Synonyms> (2,237)
N/A

>  <Target> (2,237)
CGRP Receptor

>  <Form> (2,237)
Hydrochloride

>  <URL> (2,237)
http://www.selleckchem.com/products/MK-3207.html

>  <CAS Number> (2,237)
957116-20-0

>  <ALogP> (2,237)
3.786

>  <HBA_Count> (2,237)
4

>  <HBD_Count> (2,237)
3

>  <Num_RotatableBonds> (2,237)
4

>  <Name> (2,237)
MK3207 hydrochloride.cdx

$$$$

csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,238)
2243

>  <Formula> (2,238)
C28H38N12O6S

>  <MolWeight> (2,238)
670.74312

>  <Item Name> (2,238)
Abacavir sulfate

>  <Catalog Number> (2,238)
S3165

>  <Synonyms> (2,238)
N/A

>  <Target> (2,238)
Reverse Transcriptase

>  <Form> (2,238)
Sulfate

>  <URL> (2,238)
http://www.selleckchem.com/products/abacavir-sulfate.html

>  <CAS Number> (2,238)
188062-50-2

>  <ALogP> (2,238)
0.932

>  <HBA_Count> (2,238)
6

>  <HBD_Count> (2,238)
6

>  <Num_RotatableBonds> (2,238)
8

$$$$
Oxacillin sodium monohydrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,239)
2244

>  <Formula> (2,239)
C19H20N3NaO6S

>  <MolWeight> (2,239)
441.43337

>  <Item Name> (2,239)
Oxacillin sodium monohydrate

>  <Catalog Number> (2,239)
S2563

>  <Synonyms> (2,239)
N/A

>  <Target> (2,239)
Others

>  <Form> (2,239)
Sodium Salt

>  <URL> (2,239)
http://www.selleckchem.com/products/Oxacillin-sodium-monohydrate.html

>  <CAS Number> (2,239)
7240-38-2

>  <ALogP> (2,239)
-0.046

>  <HBA_Count> (2,239)
4

>  <HBD_Count> (2,239)
1

>  <Num_RotatableBonds> (2,239)
4

>  <Name> (2,239)
Oxacillin sodium monohydrate.cdx

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,240)
2245

>  <Formula> (2,240)
C9H13N3O5

>  <MolWeight> (2,240)
243.21662

>  <Item Name> (2,240)
Cytarabine

>  <Catalog Number> (2,240)
S1648

>  <Synonyms> (2,240)
N/A

>  <Target> (2,240)
Others

>  <Form> (2,240)
Free Base

>  <URL> (2,240)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

>  <CAS Number> (2,240)
147-94-4

>  <ALogP> (2,240)
-2.396

>  <HBA_Count> (2,240)
3

>  <HBD_Count> (2,240)
4

>  <Num_RotatableBonds> (2,240)
2

>  <Name> (2,240)
DEPOCYT (cytarabine).cdx

$$$$
Levamisole Hydrochloride.cdx
csChFnd80/10191617512D

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C11H13ClN2S

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(-)-Tetramisole

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S1939

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Ergamisol

>  <Target> (2,241)
Angiogenesis

>  <Form> (2,241)
Hydrochloride

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csChFnd80/10191617512D

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Glucophage, Riomet, Diabex

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Hydrochloride

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Metformin hydrochloride.cdx

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csChFnd80/10191617512D

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C22H26N4O3

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S2222

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N/A

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ATPase, Proton Pump

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Free Base

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928774-43-0

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PF 3716556.cdx

$$$$
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csChFnd80/10191617512D

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D-Cycloserine

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Seromycin

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Others

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Free Base

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$$$$
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csChFnd80/10191617512D

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C4H7NaO2

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Butyric acid sodium salt

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Butyrate

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Sodium orthovanadate.cdx
csChFnd80/10191617512D

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ATPase

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Sodium orthovanadate.cdx

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Taurine.cdx
csChFnd80/10191617512D

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2252

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C2H7NO3S

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Taurine

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2-Aminoethanesulfonic acid

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Free Base

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Taurine.cdx

$$$$
Tanshinone I.cdx
csChFnd80/10191617512D

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2253

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C18H12O3

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>  <Target> (2,248)
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Free Base

>  <URL> (2,248)
http://www.selleckchem.com/products/Tanshinone-I.html

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$$$$
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csChFnd80/10191617512D

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Lappaconite Hydrobromide

>  <Catalog Number> (2,249)
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>  <Synonyms> (2,249)
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>  <Target> (2,249)
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>  <Form> (2,249)
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Lappaconite Hydrobromide.cdx

$$$$
Fudosteine.cdx
csChFnd80/10191617512D

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N/A

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>  <URL> (2,250)
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$$$$
NEURONTIN (gabapentin).cdx
csChFnd80/10191617512D

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60142-96-3

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NEURONTIN (gabapentin).cdx

$$$$
Creatinine.cdx
csChFnd80/10191617512D

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Creatinine.cdx

$$$$
Neratinib.cdx
csChFnd80/10191617512D

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C30H29ClN6O3

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>  <Item Name> (2,253)
Neratinib (HKI-272)

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S2150

>  <Synonyms> (2,253)
N/A

>  <Target> (2,253)
HER2, EGFR

>  <Form> (2,253)
Free Base

>  <URL> (2,253)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

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698387-09-6

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Neratinib.cdx

$$$$
Daphnetin.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,254)
2259

>  <Formula> (2,254)
C9H6O4

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Daphnetin

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S2554

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N/A

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DNA/RNA Synthesis

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Free Base

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

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486-35-1

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1.415

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0

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Daphnetin.cdx

$$$$
SB743921.cdx
csChFnd80/10191617512D

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2260

>  <Formula> (2,255)
C31H34Cl2N2O3

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>  <Item Name> (2,255)
SB 743921

>  <Catalog Number> (2,255)
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>  <Synonyms> (2,255)
N/A

>  <Target> (2,255)
Kinesin

>  <Form> (2,255)
Hydrochloride

>  <URL> (2,255)
http://www.selleckchem.com/products/SB-743921.html

>  <CAS Number> (2,255)
940929-33-9

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SB743921.cdx

$$$$
raf265.cdx
csChFnd80/10191617512D

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>  <Formula> (2,256)
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>  <Target> (2,256)
VEGFR, Raf

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>  <CAS Number> (2,256)
N/A

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raf265.cdx

$$$$
dihydroartemisinin.cdx
csChFnd80/10191617512D

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>  <Target> (2,257)
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$$$$
Glycyrrhizic acid.cdx
csChFnd80/10191617512D

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Glycyrrhizin (Glycyrrhizic Acid)

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N/A

>  <Target> (2,258)
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Free Base

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Glycyrrhizic acid.cdx

$$$$
Limonin.cdx
csChFnd80/10191617512D

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Limonin.cdx

$$$$
Oridonin.cdx
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>  <Catalog Number> (2,260)
S2335

>  <Synonyms> (2,260)
Isodonol

>  <Target> (2,260)
Others

>  <Form> (2,260)
Free Base

>  <URL> (2,260)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

>  <CAS Number> (2,260)
28957-04-2

>  <ALogP> (2,260)
0.2

>  <HBA_Count> (2,260)
2

>  <HBD_Count> (2,260)
3

>  <Num_RotatableBonds> (2,260)
0

>  <Name> (2,260)
Oridonin.cdx

$$$$
Dihydromyricetin.cdx
csChFnd80/10191617512D

 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
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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  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
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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> (2,261)
2266

>  <Formula> (2,261)
C15H12O8

>  <MolWeight> (2,261)
320.25098

>  <Item Name> (2,261)
Dihydromyricetin (Ampeloptin)

>  <Catalog Number> (2,261)
S2399

>  <Synonyms> (2,261)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin

>  <Target> (2,261)
Others

>  <Form> (2,261)
Free Base

>  <URL> (2,261)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

>  <CAS Number> (2,261)
27200-12-0

>  <ALogP> (2,261)
1.237

>  <HBA_Count> (2,261)
2

>  <HBD_Count> (2,261)
6

>  <Num_RotatableBonds> (2,261)
1

>  <Name> (2,261)
Dihydromyricetin.cdx

$$$$
Sophocarpine.cdx
csChFnd80/10191617512D

 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
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    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
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    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
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    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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  8  9  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
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  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> (2,262)
2267

>  <Formula> (2,262)
C15H22N2O

>  <MolWeight> (2,262)
246.34798

>  <Item Name> (2,262)
Sophocarpine

>  <Catalog Number> (2,262)
S2405

>  <Synonyms> (2,262)
N/A

>  <Target> (2,262)
Others

>  <Form> (2,262)
Free Base

>  <URL> (2,262)
http://www.selleckchem.com/products/Sophocarpine.html

>  <CAS Number> (2,262)
6483-15-4

>  <ALogP> (2,262)
1.394

>  <HBA_Count> (2,262)
1

>  <HBD_Count> (2,262)
0

>  <Num_RotatableBonds> (2,262)
0

>  <Name> (2,262)
Sophocarpine.cdx

$$$$
Donepezil HCl.cdx
csChFnd80/10191617512D

 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
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    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
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    0.6976    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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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
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  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
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 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
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 23 24  2  0  0  0  0
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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> (2,263)
2268

>  <Formula> (2,263)
C24H30ClNO3

>  <MolWeight> (2,263)
415.9529

>  <Item Name> (2,263)
Donepezil HCl (Aricept)

>  <Catalog Number> (2,263)
S2462

>  <Synonyms> (2,263)
N/A

>  <Target> (2,263)
AChR

>  <Form> (2,263)
Hydrochloride

>  <URL> (2,263)
http://www.selleckchem.com/products/Donepezil-hydrochloride(Aricept).html

>  <CAS Number> (2,263)
120011-70-3

>  <ALogP> (2,263)
4.951

>  <HBA_Count> (2,263)
3

>  <HBD_Count> (2,263)
0

>  <Num_RotatableBonds> (2,263)
6

>  <Name> (2,263)
Donepezil HCl.cdx

$$$$
Neostigmine bromide.cdx
csChFnd80/10191617512D

 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
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    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
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    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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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
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  8  9  1  0  0  0  0
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  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> (2,264)
2269

>  <Formula> (2,264)
C12H19BrN2O2

>  <MolWeight> (2,264)
303.19546

>  <Item Name> (2,264)
Neostigmine bromide (Prostigmin)

>  <Catalog Number> (2,264)
S2490

>  <Synonyms> (2,264)
Prostigmin, Vagostigmin

>  <Target> (2,264)
AChR

>  <Form> (2,264)
Bromide

>  <URL> (2,264)
http://www.selleckchem.com/products/Neostigmine-bromide(Prostigmin).html

>  <CAS Number> (2,264)
114-80-7

>  <ALogP> (2,264)
-1.907

>  <HBA_Count> (2,264)
2

>  <HBD_Count> (2,264)
0

>  <Num_RotatableBonds> (2,264)
3

>  <Name> (2,264)
Neostigmine bromide.cdx

$$$$
Salbutamol sulfate.cdx
csChFnd80/10191617512D

 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
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    7.2831    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    1.2167    5.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  4 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  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> (2,265)
2270

>  <Formula> (2,265)
C13H23NO7S

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$$$$
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csChFnd80/10191617512D

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gp120/CD4

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Aurora Kinase

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Calcium levofolinate.cdx
csChFnd80/10191617512D

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Calcium levofolinate (Calcium Folinate)

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>  <Synonyms> (2,275)
N/A

>  <Form> (2,275)
Free Base

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Calcium levofolinate.cdx

$$$$
ADONITOL.cdx
csChFnd80/10191617512D

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C5H12O5

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Ribitol (Adonitol)

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Adonite
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Free Base

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488-81-3

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ADONITOL.cdx

$$$$
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csChFnd80/10191617512D

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2282

>  <Formula> (2,277)
C10H14N5Na2O13P3

>  <MolWeight> (2,277)
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ATP (Adenosine-Triphosphate)

>  <Catalog Number> (2,277)
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N/A

>  <Target> (2,277)
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Sodium Salt

>  <URL> (2,277)
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987-65-5

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ATP disodium salt.cdx

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/10191617512D

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C12H20ClN3O

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Procarbazine hydrochloride (Matulane)

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DNA/RNA

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Hydrochloride

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366-70-1

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Procarbazine Hydrochloride.cdx

$$$$
SULFAPYRIDINE (sulfapyridine).cdx
csChFnd80/10191617512D

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    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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> (2,279)
2284

>  <Formula> (2,279)
C11H11N3O2S

>  <MolWeight> (2,279)
249.28894

>  <Item Name> (2,279)
Sulfapyridine (Dagenan)

>  <Catalog Number> (2,279)
S1617

>  <Synonyms> (2,279)
Coccoclase, Eubasin, Eubasinum, Haptocil

>  <Target> (2,279)
Others

>  <Form> (2,279)
Free Base

>  <URL> (2,279)
http://www.selleckchem.com/products/Sulfapyridine(Dagenan).html

>  <CAS Number> (2,279)
144-83-2

>  <ALogP> (2,279)
0.959

>  <HBA_Count> (2,279)
3

>  <HBD_Count> (2,279)
2

>  <Num_RotatableBonds> (2,279)
3

>  <Name> (2,279)
SULFAPYRIDINE (sulfapyridine).cdx

$$$$
RGD peptide.cdx
csChFnd80/10191617512D

 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> (2,280)
2285

>  <Formula> (2,280)
C12H22N6O6

>  <MolWeight> (2,280)
346.33968

>  <Item Name> (2,280)
RGD (Arg-Gly-Asp) Peptides

>  <Catalog Number> (2,280)
S8008

>  <Synonyms> (2,280)
Arginine-Glycine-Aspartic Acid

>  <Target> (2,280)
Integrase

>  <Form> (2,280)
Free Base

>  <URL> (2,280)
http://www.selleckchem.com/products/rgd-arg-gly-asp-peptides.html

>  <CAS Number> (2,280)
99896-85-2

>  <ALogP> (2,280)
-5.846

>  <HBA_Count> (2,280)
4

>  <HBD_Count> (2,280)
5

>  <Num_RotatableBonds> (2,280)
12

>  <Name> (2,280)
RGD peptide.cdx

$$$$
N6-methyladenosine.cdx
csChFnd80/10191617512D

 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> (2,281)
2286

>  <Formula> (2,281)
C11H15N5O4

>  <MolWeight> (2,281)
281.2679

>  <Item Name> (2,281)
N6-methyladenosine

>  <Catalog Number> (2,281)
S3190

>  <Synonyms> (2,281)
N/A

>  <Target> (2,281)
Others

>  <Form> (2,281)
Free Base

>  <URL> (2,281)
http://www.selleckchem.com/products/n6-methyladenosine.html

>  <CAS Number> (2,281)
1867-73-8

>  <ALogP> (2,281)
-1.326

>  <HBA_Count> (2,281)
4

>  <HBD_Count> (2,281)
4

>  <Num_RotatableBonds> (2,281)
3

>  <Name> (2,281)
N6-methyladenosine.cdx

$$$$
Doxycycline Hydrochloride.cdx
csChFnd80/10191617512D

 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> (2,282)
2288

>  <Formula> (2,282)
C22H25ClN2O8

>  <MolWeight> (2,282)
480.8955

>  <Item Name> (2,282)
Doxycycline HCl

>  <Catalog Number> (2,282)
S4005

>  <Synonyms> (2,282)
N/A

>  <Target> (2,282)
Others

>  <Form> (2,282)
HCl

>  <URL> (2,282)
http://www.selleckchem.com/products/doxycycline-hcl.html

>  <CAS Number> (2,282)
10592-13-9

>  <ALogP> (2,282)
-0.369

>  <HBA_Count> (2,282)
3

>  <HBD_Count> (2,282)
5

>  <Num_RotatableBonds> (2,282)
2

>  <Name> (2,282)
Doxycycline Hydrochloride.cdx

$$$$
Pemirolast potassium.cdx
csChFnd80/10191617512D

 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> (2,283)
2289

>  <Formula> (2,283)
C10H7KN6O

>  <MolWeight> (2,283)
266.30048

>  <Item Name> (2,283)
Pemirolast (BMY 26517) potassium

>  <Catalog Number> (2,283)
S4008

>  <Synonyms> (2,283)
TWT-8152

>  <Target> (2,283)
Histamine Receptor

>  <Form> (2,283)
Potassium

>  <URL> (2,283)
http://www.selleckchem.com/products/pemirolast-bmy-26517-potassium.html

>  <CAS Number> (2,283)
100299-08-9

>  <ALogP> (2,283)
-1.246

>  <HBA_Count> (2,283)
5

>  <HBD_Count> (2,283)
0

>  <Num_RotatableBonds> (2,283)
1

>  <Name> (2,283)
Pemirolast potassium.cdx

$$$$
Sodium Fluorophosphate.cdx
csChFnd80/10191617512D

  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
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M  END
>  <Mol_ID> (2,284)
2290

>  <Formula> (2,284)
FNa2O3P

>  <MolWeight> (2,284)
143.9499042

>  <Item Name> (2,284)
Sodium Monofluorophosphate

>  <Catalog Number> (2,284)
S4013

>  <Synonyms> (2,284)
Sodium Fluorophosphate

>  <Target> (2,284)
Others
Others

>  <Form> (2,284)
Sodium Salt

>  <URL> (2,284)
http://www.selleckchem.com/products/sodium-monofluorophosphate.html

>  <CAS Number> (2,284)
10163-15-2

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-2.357

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0

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0

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0

>  <Name> (2,284)
Sodium Fluorophosphate.cdx

$$$$
(+)-Bicuculline.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,285)
2291

>  <Formula> (2,285)
C20H17NO6

>  <MolWeight> (2,285)
367.35208

>  <Item Name> (2,285)
(+)-Bicuculline

>  <Catalog Number> (2,285)
S7071

>  <Synonyms> (2,285)
D-Bicuculline

>  <Target> (2,285)
GABA Receptor

>  <Form> (2,285)
Free Base

>  <URL> (2,285)
http://www.selleckchem.com/products/bicuculline.html

>  <CAS Number> (2,285)
485-49-4

>  <ALogP> (2,285)
2.829

>  <HBA_Count> (2,285)
6

>  <HBD_Count> (2,285)
0

>  <Num_RotatableBonds> (2,285)
1

>  <Name> (2,285)
(+)-Bicuculline.cdx

$$$$
netilmicin sulfate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,286)
2292

>  <Formula> (2,286)
C42H92N10O34S5

>  <MolWeight> (2,286)
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>  <Item Name> (2,286)
Netilmicin Sulfate

>  <Catalog Number> (2,286)
S4052

>  <Synonyms> (2,286)
N/A

>  <Target> (2,286)
Others

>  <Form> (2,286)
Sulfate

>  <URL> (2,286)
http://www.selleckchem.com/products/netilmicin-sulfate.html

>  <CAS Number> (2,286)
7664-93-9

>  <ALogP> (2,286)
-10.844

>  <HBA_Count> (2,286)
8

>  <HBD_Count> (2,286)
14

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16

>  <Name> (2,286)
netilmicin sulfate.cdx

$$$$
Hexamethonium bromide.cdx
csChFnd80/10191617512D

 16 13  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,287)
2293

>  <Formula> (2,287)
C12H30Br2N2

>  <MolWeight> (2,287)
362.188

>  <Item Name> (2,287)
Hexamethonium Bromide

>  <Catalog Number> (2,287)
S4069

>  <Synonyms> (2,287)
N/A

>  <Target> (2,287)
AChR

>  <Form> (2,287)
Bromide

>  <URL> (2,287)
http://www.selleckchem.com/products/hexamethonium-bromide.html

>  <CAS Number> (2,287)
55-97-0

>  <ALogP> (2,287)
-5.532

>  <HBA_Count> (2,287)
0

>  <HBD_Count> (2,287)
0

>  <Num_RotatableBonds> (2,287)
7

>  <Name> (2,287)
Hexamethonium bromide.cdx

$$$$
Pirarubicin.cdx
csChFnd80/10191617512D

 47 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,288)
2294

>  <Formula> (2,288)
C32H37NO12

>  <MolWeight> (2,288)
627.63568

>  <Item Name> (2,288)
Pirarubicin

>  <Catalog Number> (2,288)
S1393

>  <Synonyms> (2,288)
N/A

>  <Target> (2,288)
Topoisomerase

>  <Form> (2,288)
Free Base

>  <URL> (2,288)
http://www.selleckchem.com/products/Pirarubicin.html

>  <CAS Number> (2,288)
72496-41-4

>  <ALogP> (2,288)
1.091

>  <HBA_Count> (2,288)
8

>  <HBD_Count> (2,288)
4

>  <Num_RotatableBonds> (2,288)
7

>  <Name> (2,288)
Pirarubicin.cdx

$$$$
Mildronate.cdx
csChFnd80/10191617512D

 10  9  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,289)
2295

>  <Formula> (2,289)
C6H15N2O2+

>  <MolWeight> (2,289)
147.1955

>  <Item Name> (2,289)
Mildronate

>  <Catalog Number> (2,289)
S4130

>  <Synonyms> (2,289)
N/A

>  <Target> (2,289)
Hydroxylase

>  <Form> (2,289)
Free Base

>  <URL> (2,289)
https://www.selleckchem.com/products/mildronate.html

>  <CAS Number> (2,289)
76144-81-5

>  <ALogP> (2,289)
-1.797

>  <HBA_Count> (2,289)
1

>  <HBD_Count> (2,289)
1

>  <Num_RotatableBonds> (2,289)
4

>  <Name> (2,289)
Mildronate.cdx

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,290)
2296

>  <Formula> (2,290)
C14H34Cl2N2O6

>  <MolWeight> (2,290)
397.33556

>  <Item Name> (2,290)
Succinylcholine Chloride Dihydrate

>  <Catalog Number> (2,290)
S4121

>  <Synonyms> (2,290)
Suxamethonium Chloride Dihydrate

>  <Target> (2,290)
AChR

>  <Form> (2,290)
Chloride

>  <URL> (2,290)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.ht

>  <CAS Number> (2,290)
6101-15-1

>  <ALogP> (2,290)
-8.102

>  <HBA_Count> (2,290)
4

>  <HBD_Count> (2,290)
0

>  <Num_RotatableBonds> (2,290)
11

>  <Name> (2,290)
Succinylcholine Chloride Dihydrate.cdx

$$$$
Terbutaline sulfate.cdx
csChFnd80/10191617512D

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M  END
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Terbutaline Sulfate

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N/A

>  <Target> (2,291)
Adrenergic Receptor

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Sulfate

>  <URL> (2,291)
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23031-32-5

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Terbutaline sulfate.cdx

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/10191617512D

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M  END
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GM6001

>  <Catalog Number> (2,292)
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>  <Synonyms> (2,292)
Galardin, Ilomastat

>  <Target> (2,292)
MMP

>  <Form> (2,292)
Free Base

>  <URL> (2,292)
https://www.selleckchem.com/products/gm6001.html

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142880-36-2

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GM6001 (galardin, ilomastat).cdx

$$$$
Ceftriaxone sodium trihydrate.cdx
csChFnd80/10191617512D

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A   39
3.5H2O
M  END
>  <Mol_ID> (2,293)
2299

>  <Formula> (2,293)
C18H16N8Na2O7RS3

>  <MolWeight> (2,293)
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>  <Item Name> (2,293)
Ceftriaxone Sodium Trihydrate

>  <Catalog Number> (2,293)
S4158

>  <Synonyms> (2,293)
N/A

>  <Target> (2,293)
Others

>  <Form> (2,293)
Free Base

>  <URL> (2,293)
http://www.selleckchem.com/products/ceftriaxone-sodium-trihydrate.html

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104376-79-6

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Ceftriaxone sodium trihydrate.cdx

$$$$
Chloroquine phosphate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,294)
2300

>  <Formula> (2,294)
C18H32ClN3O8P2

>  <MolWeight> (2,294)
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>  <Item Name> (2,294)
Chloroquine Phosphate

>  <Catalog Number> (2,294)
S4157

>  <Synonyms> (2,294)
N/A

>  <Target> (2,294)
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>  <Form> (2,294)
Phosphate

>  <URL> (2,294)
http://www.selleckchem.com/products/chloroquine-phosphate.html

>  <CAS Number> (2,294)
50-63-5

>  <ALogP> (2,294)
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Chloroquine phosphate.cdx

$$$$
Eprazinone 2HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,295)
2301

>  <Formula> (2,295)
C24H34Cl2N2O2

>  <MolWeight> (2,295)
453.44496

>  <Item Name> (2,295)
Eprazinone 2HCl

>  <Catalog Number> (2,295)
S4137

>  <Synonyms> (2,295)
N/A

>  <Target> (2,295)
Free Base

>  <Form> (2,295)
HCl

>  <URL> (2,295)
http://www.selleckchem.com/products/eprazinone-2hcl.html

>  <CAS Number> (2,295)
10402-53-6

>  <ALogP> (2,295)
4.838

>  <HBA_Count> (2,295)
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>  <HBD_Count> (2,295)
0

>  <Num_RotatableBonds> (2,295)
9

>  <Name> (2,295)
Eprazinone 2HCl.cdx

$$$$
Sodium gluconate.cdx
csChFnd80/10191617512D

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    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,296)
2302

>  <Formula> (2,296)
C6H11NaO7

>  <MolWeight> (2,296)
218.13711

>  <Item Name> (2,296)
Sodium Gluconate

>  <Catalog Number> (2,296)
S4174

>  <Synonyms> (2,296)
N/A

>  <Target> (2,296)
Others

>  <Form> (2,296)
Sodium

>  <URL> (2,296)
http://www.selleckchem.com/products/sodium-gluconate.html

>  <CAS Number> (2,296)
527-07-1

>  <ALogP> (2,296)
-4.287

>  <HBA_Count> (2,296)
0

>  <HBD_Count> (2,296)
5

>  <Num_RotatableBonds> (2,296)
5

>  <Name> (2,296)
Sodium gluconate.cdx

$$$$
Capreomycin Sulfate.cdx
csChFnd80/10191617512D

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 10  3  1  0  0  0  0
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 50 48  1  0  0  0  0
A   51
xH2SO4
M  END
>  <Mol_ID> (2,297)
2303

>  <Formula> (2,297)
C25H44N14O7R

>  <MolWeight> (2,297)
652.70646

>  <Item Name> (2,297)
Capreomycin Sulfate

>  <Catalog Number> (2,297)
S4234

>  <Synonyms> (2,297)
N/A

>  <Target> (2,297)
Others

>  <Form> (2,297)
Sulfate

>  <URL> (2,297)
http://www.selleckchem.com/products/capreomycin-sulfate.html

>  <CAS Number> (2,297)
1405-37-4

>  <ALogP> (2,297)
-7.669

>  <HBA_Count> (2,297)
8

>  <HBD_Count> (2,297)
13

>  <Num_RotatableBonds> (2,297)
9

>  <Name> (2,297)
Capreomycin Sulfate.cdx

$$$$
Nefopam HCl.cdx
csChFnd80/10191617512D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,298)
2304

>  <Formula> (2,298)
C17H20ClNO

>  <MolWeight> (2,298)
289.7998

>  <Item Name> (2,298)
Nefopam HCl

>  <Catalog Number> (2,298)
S4180

>  <Synonyms> (2,298)
N/A

>  <Target> (2,298)
Others

>  <Form> (2,298)
HCl

>  <URL> (2,298)
http://www.selleckchem.com/products/nefopam-hcl.html

>  <CAS Number> (2,298)
23327-57-3

>  <ALogP> (2,298)
3.52

>  <HBA_Count> (2,298)
1

>  <HBD_Count> (2,298)
0

>  <Num_RotatableBonds> (2,298)
1

>  <Name> (2,298)
Nefopam HCl.cdx

$$$$
Paromomycin Sulfate.cdx
csChFnd80/10191617512D

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Paromomycin Sulfate

>  <Catalog Number> (2,299)
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>  <Synonyms> (2,299)
N/A

>  <Target> (2,299)
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>  <Form> (2,299)
Sulfate

>  <URL> (2,299)
http://www.selleckchem.com/products/paromomycin-sulfate.html

>  <CAS Number> (2,299)
1263-89-4

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>  <Name> (2,299)
Paromomycin Sulfate.cdx

$$$$

csChFnd80/10191617512D

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>  <Formula> (2,300)
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>  <Item Name> (2,300)
Proflavine Hemisulfate

>  <Catalog Number> (2,300)
S4236

>  <Synonyms> (2,300)
N/A

>  <Target> (2,300)
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>  <Form> (2,300)
Sulfate

>  <URL> (2,300)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

>  <CAS Number> (2,300)
1811-28-5

>  <ALogP> (2,300)
3.113

>  <HBA_Count> (2,300)
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>  <HBD_Count> (2,300)
4

>  <Num_RotatableBonds> (2,300)
0

$$$$
Bismuth subcitrate potassium.cdx
csChFnd80/10191617512D

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2307

>  <Formula> (2,301)
C12H10BiK5O14+2

>  <MolWeight> (2,301)
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>  <Item Name> (2,301)
Bismuth Subcitrate Potassium

>  <Catalog Number> (2,301)
S4093

>  <Synonyms> (2,301)
N/A

>  <Target> (2,301)
Others

>  <Form> (2,301)
Free Base

>  <URL> (2,301)
http://www.selleckchem.com/products/bismuth-subcitrate-potassium.html

>  <CAS Number> (2,301)
880149-29-1

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>  <Name> (2,301)
Bismuth subcitrate potassium.cdx

$$$$
Clodronate disodium.cdx
csChFnd80/10191617512D

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>  <Formula> (2,302)
CH2Cl2Na2O6P2

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Clodronate Disodium

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>  <Target> (2,302)
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Sodium Salt

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>  <CAS Number> (2,302)
22560-50-5, 10596-23-3(free base)

>  <ALogP> (2,302)
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Clodronate disodium.cdx

$$$$
Ribostamycin Sulfate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,303)
2309

>  <Formula> (2,303)
C17H36N4O14S

>  <MolWeight> (2,303)
552.55114

>  <Item Name> (2,303)
Ribostamycin Sulfate

>  <Catalog Number> (2,303)
S4215

>  <Synonyms> (2,303)
N/A

>  <Target> (2,303)
Others

>  <Form> (2,303)
Free Base

>  <URL> (2,303)
http://www.selleckchem.com/products/ribostamycin-sulfate.html

>  <CAS Number> (2,303)
53797-35-6

>  <ALogP> (2,303)
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>  <Name> (2,303)
Ribostamycin Sulfate.cdx

$$$$
tetramisole hydrochloride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,304)
2310

>  <Formula> (2,304)
C11H13ClN2S

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>  <Item Name> (2,304)
Tetramisole HCl

>  <Catalog Number> (2,304)
S4094

>  <Synonyms> (2,304)
N/A

>  <Target> (2,304)
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HCl

>  <URL> (2,304)
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5086-74-8, 5036-02-2(free base)

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tetramisole hydrochloride.cdx

$$$$
Apramycin Sulfate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,305)
2311

>  <Formula> (2,305)
C21H43N5O15S

>  <MolWeight> (2,305)
637.65562

>  <Item Name> (2,305)
Apramycin Sulfate

>  <Catalog Number> (2,305)
S4254

>  <Synonyms> (2,305)
N/A

>  <Target> (2,305)
Others

>  <Form> (2,305)
Sulfate

>  <URL> (2,305)
http://www.selleckchem.com/products/apramycin-sulfate.html

>  <CAS Number> (2,305)
65710-07-8

>  <ALogP> (2,305)
-7.63

>  <HBA_Count> (2,305)
5

>  <HBD_Count> (2,305)
11

>  <Num_RotatableBonds> (2,305)
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>  <Name> (2,305)
Apramycin Sulfate.cdx

$$$$
Latrepirdine.cdx
csChFnd80/10191617512D

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2312

>  <Formula> (2,306)
C21H27Cl2N3

>  <MolWeight> (2,306)
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>  <Item Name> (2,306)
Latrepirdine

>  <Catalog Number> (2,306)
S1245

>  <Synonyms> (2,306)
Dimebolin

>  <Target> (2,306)
GluR

>  <Form> (2,306)
HCl

>  <URL> (2,306)
http://www.selleckchem.com/products/Dimebon.html

>  <CAS Number> (2,306)
97657-92-6

>  <ALogP> (2,306)
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>  <HBA_Count> (2,306)
1

>  <HBD_Count> (2,306)
0

>  <Num_RotatableBonds> (2,306)
3

>  <Name> (2,306)
Latrepirdine.cdx

$$$$
Fosbretabulin disodium (Combretastatin A-4 phosphate disodium, CA4P disodium).cdx
csChFnd80/10191617512D

 29 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,307)
2313

>  <Formula> (2,307)
C18H19Na2O8P

>  <MolWeight> (2,307)
440.291961

>  <Item Name> (2,307)
Fosbretabulin (Combretastatin A4 Phosphate,

>  <Catalog Number> (2,307)
S7204

>  <Synonyms> (2,307)
N/A

>  <Target> (2,307)
Microtubule Associated

>  <Form> (2,307)
Phosphate

>  <URL> (2,307)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-

>  <CAS Number> (2,307)
168555-66-6

>  <ALogP> (2,307)
1.077

>  <HBA_Count> (2,307)
5

>  <HBD_Count> (2,307)
0

>  <Num_RotatableBonds> (2,307)
8

>  <Name> (2,307)
Fosbretabulin disodium (Combretastatin A-4 phosphate disodi

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/10191617512D

 38 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,308)
2314

>  <Formula> (2,308)
C26H27N5O5S2

>  <MolWeight> (2,308)
553.65308

>  <Item Name> (2,308)
Ro 31-8220 Mesylate

>  <Catalog Number> (2,308)
S7207

>  <Synonyms> (2,308)
Bisindolylmaleimide IX Mesylate

>  <Target> (2,308)
PKC

>  <Form> (2,308)
Mesylate

>  <URL> (2,308)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

>  <CAS Number> (2,308)
138489-18-6

>  <ALogP> (2,308)
3.452

>  <HBA_Count> (2,308)
2

>  <HBD_Count> (2,308)
2

>  <Num_RotatableBonds> (2,308)
7

>  <Name> (2,308)
Ro 31-8220 mesylate.cdx

$$$$
Bardoxolone Methyl.cdx
csChFnd80/10191617512D

 40 44  0  0  0  0  0  0  0  0999 V2000
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    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,309)
2315

>  <Formula> (2,309)
C32H43NO4

>  <MolWeight> (2,309)
505.68812

>  <Item Name> (2,309)
Bardoxolone Methyl

>  <Catalog Number> (2,309)
S8078

>  <Synonyms> (2,309)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (2,309)
I¦ÊB/IKK

>  <Form> (2,309)
Free Base

>  <URL> (2,309)
http://www.selleckchem.com/products/bardoxolone-methyl.html

>  <CAS Number> (2,309)
218600-53-4

>  <ALogP> (2,309)
5.798

>  <HBA_Count> (2,309)
4

>  <HBD_Count> (2,309)
0

>  <Num_RotatableBonds> (2,309)
2

>  <Name> (2,309)
Bardoxolone Methyl.cdx

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/10191617512D

 32 34  0  0  0  0  0  0  0  0999 V2000
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Dorsomorphin (Compound C) 2HCl

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BML-275,Compound C

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AMPK

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Dihydrochloric

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1219168-18-9

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$$$$
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Aceclidine Hydrochloride

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>  <Target> (2,311)
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Hydrochloride

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

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$$$$
tolazamide.cdx
csChFnd80/10191617512D

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tolazamide

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N/A

>  <Target> (2,312)
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Free Base

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1156-19-0

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tolazamide.cdx

$$$$
Ebastine.cdx
csChFnd80/10191617512D

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>  <Formula> (2,313)
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>  <CAS Number> (2,313)
90729-43-4

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Ebastine.cdx

$$$$
Vilazodone Hydrochloride.cdx
csChFnd80/10191617512D

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M  END
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Vilazodone Hydrochloride

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>  <Target> (2,314)
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Vilazodone Hydrochloride.cdx

$$$$
AZ191.cdx
csChFnd80/10191617512D

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>  <Target> (2,315)
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AZ191.cdx

$$$$
ASP3026   structure.cdx
csChFnd80/10191617512D

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C29H40N8O3S

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ASP3026

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N/A

>  <Target> (2,316)
ALK

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>  <URL> (2,316)
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>  <CAS Number> (2,316)
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>  <ALogP> (2,316)
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ASP3026   structure.cdx

$$$$
LDN193189 HCl.cdx
csChFnd80/10191617512D

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C25H23ClN6

>  <MolWeight> (2,317)
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>  <Item Name> (2,317)
LDN193189 HCl

>  <Catalog Number> (2,317)
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>  <Synonyms> (2,317)
N/A

>  <Target> (2,317)
TGF-beta/Smad

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HCl

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1062368-62-0

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>  <Name> (2,317)
LDN193189 HCl.cdx

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,318)
2324

>  <Formula> (2,318)
C6H9NO5

>  <MolWeight> (2,318)
175.13936

>  <Item Name> (2,318)
DMOG

>  <Catalog Number> (2,318)
S7483

>  <Synonyms> (2,318)
Dimethyloxalylglycine

>  <Target> (2,318)
Hydroxylase

>  <Form> (2,318)
Free Base

>  <URL> (2,318)
http://www.selleckchem.com/products/dmog.html

>  <CAS Number> (2,318)
89464-63-1

>  <ALogP> (2,318)
-0.918

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1

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5

>  <Name> (2,318)
Dimethyloxalylglycine (DMOG).cdx

$$$$
Leupeptin hemisulfate .cdx
csChFnd80/10191617512D

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A   32
1/2H2SO4
M  END
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2325

>  <Formula> (2,319)
C20H38N6O4R

>  <MolWeight> (2,319)
426.55352

>  <Item Name> (2,319)
Leupeptin Hemisulfate

>  <Catalog Number> (2,319)
S7380

>  <Synonyms> (2,319)
N/A

>  <Target> (2,319)
Serine Protease

>  <Form> (2,319)
Free Base

>  <URL> (2,319)
http://www.selleckchem.com/products/leupeptin-hemisulfate.html

>  <CAS Number> (2,319)
103476-89-7

>  <ALogP> (2,319)
0.977

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4

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5

>  <Num_RotatableBonds> (2,319)
15

>  <Name> (2,319)
Leupeptin hemisulfate .cdx

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/10191617512D

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M  CFW  11 BOND_GSTEREO 5
M  END
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2326

>  <Formula> (2,320)
C22H31Cl2N7O5

>  <MolWeight> (2,320)
544.43144

>  <Item Name> (2,320)
Puromycin 2HCl

>  <Catalog Number> (2,320)
S7417

>  <Synonyms> (2,320)
N/A

>  <Target> (2,320)
Others

>  <Form> (2,320)
Salt

>  <URL> (2,320)
http://www.selleckchem.com/products/Puromycin-2HCl.html

>  <CAS Number> (2,320)
58-58-2

>  <ALogP> (2,320)
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>  <HBA_Count> (2,320)
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>  <HBD_Count> (2,320)
4

>  <Num_RotatableBonds> (2,320)
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>  <Name> (2,320)
Puromycin dihydrochloride.cdx

$$$$
BMS863233.cdx
csChFnd80/10191617512D

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M  END
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2327

>  <Formula> (2,321)
C14H13Cl2N3O2

>  <MolWeight> (2,321)
326.17792

>  <Item Name> (2,321)
XL413 (BMS-863233)

>  <Catalog Number> (2,321)
S7547

>  <Synonyms> (2,321)
N/A

>  <Target> (2,321)
CDK

>  <Form> (2,321)
Free Base

>  <URL> (2,321)
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>  <CAS Number> (2,321)
1169562-71-3

>  <ALogP> (2,321)
2.537

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>  <HBD_Count> (2,321)
2

>  <Num_RotatableBonds> (2,321)
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>  <Name> (2,321)
BMS863233.cdx

$$$$
Pepstatin A.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,322)
2328

>  <Formula> (2,322)
C34H63N5O9

>  <MolWeight> (2,322)
685.89212

>  <Item Name> (2,322)
Pepstatin A

>  <Catalog Number> (2,322)
S7381

>  <Synonyms> (2,322)
N/A

>  <Target> (2,322)
Others

>  <Form> (2,322)
Free Base

>  <URL> (2,322)
http://www.selleckchem.com/products/pepstatin-a.html

>  <CAS Number> (2,322)
26305-03-3

>  <ALogP> (2,322)
2.301

>  <HBA_Count> (2,322)
6

>  <HBD_Count> (2,322)
7

>  <Num_RotatableBonds> (2,322)
22

>  <Name> (2,322)
Pepstatin A.cdx

$$$$
Rilmenidine phosphate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,323)
2329

>  <Formula> (2,323)
C10H19N2O5P

>  <MolWeight> (2,323)
278.242021

>  <Item Name> (2,323)
Rilmenidine Phosphate

>  <Catalog Number> (2,323)
S7548

>  <Synonyms> (2,323)
N/A

>  <Target> (2,323)
Others

>  <Form> (2,323)
Salt

>  <URL> (2,323)
http://www.selleckchem.com/products/rilmenidine-phosphate.html

>  <CAS Number> (2,323)
85409-38-7

>  <ALogP> (2,323)
1.296

>  <HBA_Count> (2,323)
2

>  <HBD_Count> (2,323)
1

>  <Num_RotatableBonds> (2,323)
4

>  <Name> (2,323)
Rilmenidine phosphate.cdx

$$$$
Micafungin sodium.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,324)
2330

>  <Formula> (2,324)
C56H70N9NaO23S

>  <MolWeight> (2,324)
1292.25627

>  <Item Name> (2,324)
Micafungin Sodium

>  <Catalog Number> (2,324)
S4287

>  <Synonyms> (2,324)
FK463 Sodium

>  <Target> (2,324)
Others

>  <Form> (2,324)
Free Base

>  <URL> (2,324)
http://www.selleckchem.com/products/micafungin-sodium.html

>  <CAS Number> (2,324)
208538-73-2

>  <ALogP> (2,324)
-2.974

>  <HBA_Count> (2,324)
13

>  <HBD_Count> (2,324)
15

>  <Num_RotatableBonds> (2,324)
19

>  <Name> (2,324)
Micafungin sodium.cdx

$$$$
Amifostine .cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,325)
2331

>  <Formula> (2,325)
C5H21N2O6PS

>  <MolWeight> (2,325)
268.268801

>  <Item Name> (2,325)
Amifostine

>  <Catalog Number> (2,325)
S4298

>  <Synonyms> (2,325)
N/A

>  <Target> (2,325)
Others

>  <Form> (2,325)
hydrate

>  <URL> (2,325)
http://www.selleckchem.com/products/amifostine.html

>  <CAS Number> (2,325)
112901-68-5

>  <ALogP> (2,325)
-1.471

>  <HBA_Count> (2,325)
0

>  <HBD_Count> (2,325)
2

>  <Num_RotatableBonds> (2,325)
7

>  <Name> (2,325)
Amifostine .cdx

$$$$
Biapenem.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,326)
2332

>  <Formula> (2,326)
C15H18N4O4S

>  <MolWeight> (2,326)
350.39282

>  <Item Name> (2,326)
Biapenem

>  <Catalog Number> (2,326)
S1370

>  <Synonyms> (2,326)
L-627, LJC10627

>  <Target> (2,326)
Others

>  <Form> (2,326)
Free Base

>  <URL> (2,326)
http://www.selleckchem.com/products/Biapenem.html

>  <CAS Number> (2,326)
120410-24-4

>  <ALogP> (2,326)
-2.248

>  <HBA_Count> (2,326)
2

>  <HBD_Count> (2,326)
1

>  <Num_RotatableBonds> (2,326)
4

>  <Name> (2,326)
Biapenem.cdx

$$$$
Daptomycin.cdx
csChFnd80/10191617512D

115118  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,327)
2333

>  <Formula> (2,327)
C72H101N17O26

>  <MolWeight> (2,327)
1620.67064

>  <Item Name> (2,327)
Daptomycin

>  <Catalog Number> (2,327)
S1373

>  <Synonyms> (2,327)
LY146032

>  <Target> (2,327)
Others

>  <Form> (2,327)
Free Base

>  <URL> (2,327)
http://www.selleckchem.com/products/Daptomycin.html

>  <CAS Number> (2,327)
103060-53-3

>  <ALogP> (2,327)
-7.895

>  <HBA_Count> (2,327)
21

>  <HBD_Count> (2,327)
18

>  <Num_RotatableBonds> (2,327)
35

>  <Name> (2,327)
Daptomycin.cdx

$$$$
Teicoplanin.cdx
csChFnd80/10191617512D

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BI-97C1

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Bcl-2

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Free Base

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Sabutoclax(BI-97C1).cdx

$$$$
Lomitapide.cdx
csChFnd80/10191617512D

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N/A

>  <Target> (2,331)
Others

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Free Base

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

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182431-12-5

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Lomitapide.cdx

$$$$
Z-DEVD-FMK.cdx
csChFnd80/10191617512D

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Caspase-3 Inhibitor

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Caspase

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Z-DEVD-FMK.cdx

$$$$
PF-04449913.cdx
csChFnd80/10191617512D

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 26 21  1  0  0  0  0
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M  END
>  <Mol_ID> (2,333)
2339

>  <Formula> (2,333)
C21H22N6O

>  <MolWeight> (2,333)
374.43898

>  <Item Name> (2,333)
Glasdegib (PF-04449913)

>  <Catalog Number> (2,333)
S7160

>  <Synonyms> (2,333)
N/A

>  <Target> (2,333)
Hedgehog/Smoothened

>  <Form> (2,333)
Free Base

>  <URL> (2,333)
http://www.selleckchem.com/products/glasdegib-pf-04449913.html

>  <CAS Number> (2,333)
1095173-27-5

>  <ALogP> (2,333)
2.363

>  <HBA_Count> (2,333)
2

>  <HBD_Count> (2,333)
3

>  <Num_RotatableBonds> (2,333)
3

>  <Name> (2,333)
PF-04449913.cdx

$$$$
Heparin sodium.cdx
csChFnd80/10191617512D

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    7.3741    3.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741    5.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1284    4.2070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.8268    4.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392    4.9145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7392    3.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0936    4.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4397    3.7021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7398    4.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4559    2.7046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8183    1.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8317    0.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1806    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.7919    4.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7819    5.0544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4819    3.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8362    4.1968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1823    3.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4824    5.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1280    6.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4503    0.8680    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.1162    1.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3948    4.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.3072    4.0295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.6615    4.3843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0076    4.0295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  3  2  1  1  0  0  0
  4  3  1  1  0  0  0
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  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
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  4 17  1  6  0  0  0
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A   16
R
A   42
R
A   84
*
A   85
*
M  END
>  <Mol_ID> (2,334)
2340

>  <Formula> (2,334)
C33H47N3O39R4S6-8

>  <MolWeight> (2,334)
1302.11298

>  <Item Name> (2,334)
Heparin sodium

>  <Catalog Number> (2,334)
S1346

>  <Synonyms> (2,334)
N/A

>  <Target> (2,334)
Others

>  <Form> (2,334)
Free Base

>  <URL> (2,334)
http://www.selleckchem.com/products/Heparin-sodium.html

>  <CAS Number> (2,334)
9041-08-1

>  <ALogP> (2,334)
-22.565

>  <HBA_Count> (2,334)
13

>  <HBD_Count> (2,334)
7

>  <Num_RotatableBonds> (2,334)
27

>  <Name> (2,334)
Heparin sodium.cdx

$$$$
Nedaplatin.cdx
csChFnd80/10191617512D

  8  6  0  0  0  0  0  0  0  0999 V2000
    3.1062    1.0404    0.0000 Pt  0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (2,335)
2341

>  <Formula> (2,335)
C2H2O3PtR2

>  <MolWeight> (2,335)
269.11348

>  <Item Name> (2,335)
Nedaplatin

>  <Catalog Number> (2,335)
S1826

>  <Synonyms> (2,335)
N/A

>  <Target> (2,335)
DNA/RNA Synthesis

>  <Form> (2,335)
Free Base

>  <URL> (2,335)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

>  <CAS Number> (2,335)
95734-82-0

>  <ALogP> (2,335)
1.142

>  <HBA_Count> (2,335)
3

>  <HBD_Count> (2,335)
0

>  <Num_RotatableBonds> (2,335)
0

>  <Name> (2,335)
Nedaplatin.cdx

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/10191617512D

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ENMD-2076 L-(+)-Tartaric acid

>  <Catalog Number> (2,336)
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N/A

>  <Target> (2,336)
FLT3

>  <Form> (2,336)
Free Base

>  <URL> (2,336)
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1291074-87-7

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ENMD-2076 L-(+)-Tartaric acid.cdx

$$$$
Blasticidin S hydrochloride.cdx
csChFnd80/10191617512D

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Blasticidin S HCl

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Blasticidine S HCl

>  <Target> (2,337)
DNA/RNA Synthesis

>  <Form> (2,337)
Salt

>  <URL> (2,337)
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3513-03-9

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Blasticidin S hydrochloride.cdx

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/10191617512D

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>  <Item Name> (2,338)
Hydroxychloroquine Sulfate

>  <Catalog Number> (2,338)
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>  <Synonyms> (2,338)
N/A

>  <Target> (2,338)
Autophagy

>  <Form> (2,338)
Free Base

>  <URL> (2,338)
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Hydroxychloroquine sulfate.cdx

$$$$
Isepamicin sulfate.cdx
csChFnd80/10191617512D

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Rho

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Salirasib.cdx

$$$$
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csChFnd80/10191617512D

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M  END
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2351

>  <Formula> (2,344)
C26H35N7O6S

>  <MolWeight> (2,344)
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PD 0332991 (Palbociclib) Isethionate

>  <Catalog Number> (2,344)
S1579

>  <Synonyms> (2,344)
N/A

>  <Target> (2,344)
CDK

>  <URL> (2,344)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

>  <CAS Number> (2,344)
827022-33-3, 571190-30-2(free base)

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>  <Name> (2,344)
PF-00080665.cdx

$$$$
Naloxone HCl dihydrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,345)
2352

>  <Formula> (2,345)
C19H26ClNO6

>  <MolWeight> (2,345)
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>  <Item Name> (2,345)
Naloxone HCl Dihydrate

>  <Catalog Number> (2,345)
S4501

>  <Synonyms> (2,345)
N/A

>  <Target> (2,345)
Opioid Receptor

>  <Form> (2,345)
Salt

>  <URL> (2,345)
http://www.selleckchem.com/products/naloxone-hcl-dihydrate.html

>  <CAS Number> (2,345)
51481-60-8

>  <ALogP> (2,345)
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>  <Name> (2,345)
Naloxone HCl dihydrate.cdx

$$$$
Dexamethasone sodium phosphate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,346)
2353

>  <Formula> (2,346)
C22H28FNa2O8P

>  <MolWeight> (2,346)
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>  <Item Name> (2,346)
Dexamethasone Sodium Phosphate

>  <Catalog Number> (2,346)
S4028

>  <Synonyms> (2,346)
N/A

>  <Target> (2,346)
IL Receptor

>  <Form> (2,346)
Free Base

>  <URL> (2,346)
http://www.selleckchem.com/products/dexamethasone-sodium-phosphate.html

>  <CAS Number> (2,346)
55203-24-2

>  <ALogP> (2,346)
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>  <Name> (2,346)
Dexamethasone sodium phosphate.cdx

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/10191617512D

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Histamine Receptor

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>  <Target> (2,363)
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$$$$
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csChFnd80/10191617512D

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EGFR

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AZD3759.cdx

$$$$
Resiquimod.cdx
csChFnd80/10191617512D

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>  <Target> (2,365)
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$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/10191617512D

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PI3K

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Voxtalisib (XL765, SAR245409).cdx

$$$$
Mitomycin C.cdx
csChFnd80/10191617512D

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>  <Formula> (2,367)
C15H18N4O5

>  <MolWeight> (2,367)
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>  <Item Name> (2,367)
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>  <Catalog Number> (2,367)
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>  <Synonyms> (2,367)
N/A
N/A
N/A

>  <Target> (2,367)
DNA/RNA Synthesis

>  <Form> (2,367)
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>  <URL> (2,367)
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>  <CAS Number> (2,367)
50-07-7

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>  <Name> (2,367)
Mitomycin C.cdx

$$$$
PS-1145.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,381)
2388

>  <Formula> (2,381)
C32H37NO8

>  <MolWeight> (2,381)
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>  <Item Name> (2,381)
Tamoxifen

>  <Catalog Number> (2,381)
S1238

>  <Synonyms> (2,381)
10540-29-1

>  <Target> (2,381)
Estrogen/progestogen Receptor

>  <Form> (2,381)
Free Base

>  <URL> (2,381)
http://www.selleckchem.com/products/Nolvadex.html

>  <CAS Number> (2,381)
ICI 46474

>  <ALogP> (2,381)
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0

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Nolvadex (Tamoxifen Citrate).cdx

$$$$
Cucurbitacin B.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,382)
2389

>  <Formula> (2,382)
C32H46O8

>  <MolWeight> (2,382)
558.70284

>  <Item Name> (2,382)
Cucurbitacin B

>  <Catalog Number> (2,382)
S8165

>  <Synonyms> (2,382)
N/A

>  <Target> (2,382)
Microtubule Associated

>  <Form> (2,382)
Free Base

>  <URL> (2,382)
http://www.selleckchem.com/products/cucurbitacin-b.html

>  <CAS Number> (2,382)
6199-67-3

>  <ALogP> (2,382)
2.312

>  <HBA_Count> (2,382)
5

>  <HBD_Count> (2,382)
2

>  <Num_RotatableBonds> (2,382)
6

>  <Name> (2,382)
Cucurbitacin B.cdx

$$$$
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx
csChFnd80/10191617512D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,383)
2390

>  <Formula> (2,383)
C21H28FN3O7

>  <MolWeight> (2,383)
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>  <Item Name> (2,383)
Z-VAD(OH)-FMK

>  <Catalog Number> (2,383)
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>  <Synonyms> (2,383)
N/A

>  <Target> (2,383)
Caspase

>  <Form> (2,383)
Free Base

>  <URL> (2,383)
http://www.selleckchem.com/products/z-vad(oh)-fmk.html

>  <CAS Number> (2,383)
161401-82-7

>  <ALogP> (2,383)
1.246

>  <HBA_Count> (2,383)
6

>  <HBD_Count> (2,383)
3

>  <Num_RotatableBonds> (2,383)
13

>  <Name> (2,383)
Z-VAD(OH)-FMK (Caspase Inhibitor VI).cdx

$$$$
GlyH-101.cdx
csChFnd80/10191617512D

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http://www.selleckchem.com/products/vacquinol-1.html

>  <CAS Number> (2,396)
5428-80-8£¨free base£©

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>  <Name> (2,396)
Vacquinol-1 dihydrochloride.cdx

$$$$
Pimavanserin (ACP-103).cdx
csChFnd80/10191617512D

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ACP-103

>  <Target> (2,397)
5-HT Receptor

>  <Form> (2,397)
Free Base

>  <URL> (2,397)
http://www.selleckchem.com/products/pimavanserin.html

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Pimavanserin (ACP-103).cdx

$$$$
BEC Hydrochloride.cdx
csChFnd80/10191617512D

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>  <Target> (2,398)
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>  <Form> (2,398)
Salt

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http://www.selleckchem.com/products/bec-hydrochloride.html

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BEC Hydrochloride.cdx

$$$$
AZD3965.cdx
csChFnd80/10191617512D

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$$$$
PD-1PD-L1 inhibitor 1.cdx
csChFnd80/10191617512D

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>  <Target> (2,400)
PD-1/PD-L1

>  <Form> (2,400)
Free Base

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1675201-83-8

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PD-1PD-L1 inhibitor 1.cdx

$$$$
LJH685.cdx
csChFnd80/10191617512D

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>  <Formula> (2,401)
C22H21F2N3O

>  <MolWeight> (2,401)
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S7870

>  <Synonyms> (2,401)
N/A

>  <Target> (2,401)
S6 Kinase

>  <Form> (2,401)
Free Base

>  <URL> (2,401)
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1627710-50-2

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LJH685.cdx

$$$$
GSK2141795.cdx
csChFnd80/10191617512D

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>  <Formula> (2,402)
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GSK2141795

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GSK795

>  <Target> (2,402)
Akt

>  <Form> (2,402)
Free Base

>  <URL> (2,402)
http://www.selleckchem.com/products/gsk2141795.html

>  <CAS Number> (2,402)
1047634-65-0

>  <ALogP> (2,402)
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>  <Name> (2,402)
GSK2141795.cdx

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/10191617512D

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>  <Formula> (2,403)
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Wnt agonist 1

>  <Catalog Number> (2,403)
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>  <Synonyms> (2,403)
N/A

>  <Target> (2,403)
Wnt/beta-catenin

>  <Form> (2,403)
Salt

>  <URL> (2,403)
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>  <CAS Number> (2,403)
853220-52-7(free-base)

>  <ALogP> (2,403)
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>  <Name> (2,403)
Wnt agonist 1 HCl.cdx

$$$$
MCC950.cdx
csChFnd80/10191617512D

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C20H23N2NaO5S

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>  <Target> (2,404)
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Salt

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http://www.selleckchem.com/products/mcc950-sodium-salt.html

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256373-96-3

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MCC950.cdx

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PKC

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$$$$
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$$$$
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$$$$
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M  END
>  <Mol_ID> (2,419)
2426

>  <Formula> (2,419)
C26H23N7O2

>  <MolWeight> (2,419)
465.50652

>  <Item Name> (2,419)
Acalabrutinib

>  <Catalog Number> (2,419)
S8116

>  <Synonyms> (2,419)
Acalabrutinib

>  <Target> (2,419)
BTK

>  <Form> (2,419)
Free Base

>  <URL> (2,419)
http://www.selleckchem.com/products/acalabrutinib.html

>  <CAS Number> (2,419)
1420477-60-6

>  <ALogP> (2,419)
2.699

>  <HBA_Count> (2,419)
5

>  <HBD_Count> (2,419)
2

>  <Num_RotatableBonds> (2,419)
5

>  <Name> (2,419)
Acalabrutinib.cdx

$$$$
LTX-315.cdx
csChFnd80/10191617512D

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Oncopore

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Free Base

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http://www.selleckchem.com/products/ltx-315.html

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1345407-05-7

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$$$$
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csChFnd80/10191617512D

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Histone Methyltransferase

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GSK591 (EPZ015866, GSK3203591).cdx

$$$$
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csChFnd80/10191617512D

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Ivosidenib

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Dehydrogenase

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Free Base

>  <URL> (2,422)
http://www.selleckchem.com/products/ag-120-Ivosidenib.html

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1448347-49-6

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AG-120 (Ivosidenib).cdx

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/10191617512D

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RG1678, RO-4917838

>  <Target> (2,423)
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Free Base

>  <URL> (2,423)
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$$$$
Halofuginone.cdx
csChFnd80/10191617512D

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HLCL-61 hydrochloride

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HLCL61

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Histone Methyltransferase

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 42 41  1  1  0  0  0
 42 45  1  6  0  0  0
 45 46  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
>  <Mol_ID> (2,437)
2444

>  <Formula> (2,437)
C31H30N6O6S4

>  <MolWeight> (2,437)
710.8665

>  <Item Name> (2,437)
Chetomin

>  <Catalog Number> (2,437)
S7939

>  <Synonyms> (2,437)
NSC289491|BRN0077366|Chaetomin

>  <Target> (2,437)
HIF

>  <Form> (2,437)
Free Base

>  <URL> (2,437)
http://www.selleckchem.com/products/chetomin.html

>  <CAS Number> (2,437)
1403-36-7

>  <ALogP> (2,437)
2.929

>  <HBA_Count> (2,437)
4

>  <HBD_Count> (2,437)
3

>  <Num_RotatableBonds> (2,437)
5

>  <Name> (2,437)
Chetomin.cdx

$$$$
Ponesimod (ACT-128800).cdx
csChFnd80/10191617512D

 31 33  0  0  0  0  0  0  0  0999 V2000
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M  END
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2445

>  <Formula> (2,438)
C23H25ClN2O4S

>  <MolWeight> (2,438)
460.9736

>  <Item Name> (2,438)
Ponesimod (ACT-128800)

>  <Catalog Number> (2,438)
S8241

>  <Synonyms> (2,438)
ACT-128800

>  <Target> (2,438)
S1P Receptor

>  <Form> (2,438)
Free Base

>  <URL> (2,438)
http://www.selleckchem.com/products/ponesimod-act-128800.html

>  <CAS Number> (2,438)
854107-55-4

>  <ALogP> (2,438)
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>  <HBA_Count> (2,438)
3

>  <HBD_Count> (2,438)
2

>  <Num_RotatableBonds> (2,438)
8

>  <Name> (2,438)
Ponesimod (ACT-128800).cdx

$$$$
SGI-7079.cdx
csChFnd80/10191617512D

 34 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,439)
2446

>  <Formula> (2,439)
C26H26FN7

>  <MolWeight> (2,439)
455.5299432

>  <Item Name> (2,439)
SGI-7079

>  <Catalog Number> (2,439)
S7847

>  <Synonyms> (2,439)
N/A

>  <Target> (2,439)
VEGFR

>  <Form> (2,439)
Free Base

>  <URL> (2,439)
http://www.selleckchem.com/products/sgi-7079.html

>  <CAS Number> (2,439)
1239875-86-5

>  <ALogP> (2,439)
5.286

>  <HBA_Count> (2,439)
2

>  <HBD_Count> (2,439)
2

>  <Num_RotatableBonds> (2,439)
5

>  <Name> (2,439)
SGI-7079.cdx

$$$$
ETC-1002.cdx
csChFnd80/10191617512D

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M  END
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2447

>  <Formula> (2,440)
C19H36O5

>  <MolWeight> (2,440)
344.48614

>  <Item Name> (2,440)
ETC-1002

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S7953

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Bempedoic acid|ESP-55016

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AMPK

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csChFnd80/10191617512D

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Diamox

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Carbonic Anhydrase

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csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,445)
2452

>  <Formula> (2,445)
C93H144ClN23O21S2

>  <MolWeight> (2,445)
2019.86296

>  <Item Name> (2,445)
YAP-TEAD Inhibitor 1 (Peptide 17)

>  <Catalog Number> (2,445)
S8164

>  <Synonyms> (2,445)
N/A

>  <Target> (2,445)
Others

>  <Form> (2,445)
Free Base

>  <URL> (2,445)
http://www.selleckchem.com/products/yap-tead-inhibitor-1-peptide-17.html

>  <ALogP> (2,445)
-4.13

>  <HBA_Count> (2,445)
19

>  <HBD_Count> (2,445)
19

>  <Num_RotatableBonds> (2,445)
40

>  <Name> (2,445)
YAP-TEAD Inhibitor 1 (Peptide 17).cdx

$$$$
Pluripotin (SC1).cdx
csChFnd80/10191617512D

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$$$$
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http://www.selleckchem.com/products/6-benzylaminopurine.html

>  <CAS Number> (2,454)
1214-39-7

>  <ALogP> (2,454)
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>  <Name> (2,454)
6-Benzylaminopurine.cdx

$$$$
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csChFnd80/10191617512D

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>  <Formula> (2,455)
C7H7NO2

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>  <Synonyms> (2,455)
para-Aminobenzoic acid

>  <Target> (2,455)
Others

>  <Form> (2,455)
Free Base

>  <URL> (2,455)
http://www.selleckchem.com/products/4-aminobenzoic-acid.html

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150-13-0

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>  <Name> (2,455)
4-Aminobenzoic acid.cdx

$$$$
Fenofibric acid.cdx
csChFnd80/10191617512D

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2463

>  <Formula> (2,456)
C17H15ClO4

>  <MolWeight> (2,456)
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>  <Item Name> (2,456)
Fenofibric acid

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S4527

>  <Synonyms> (2,456)
NSC 281318, Trilipix, FNF acid

>  <Form> (2,456)
Free Base

>  <URL> (2,456)
http://www.selleckchem.com/products/fenofibric-acid.html

>  <CAS Number> (2,456)
42017-89-0

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>  <Name> (2,456)
Fenofibric acid.cdx

$$$$
Fenbufen.cdx
csChFnd80/10191617512D

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>  <Formula> (2,457)
C16H14O3

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Fenbufen

>  <Catalog Number> (2,457)
S4526

>  <Synonyms> (2,457)
Lederfen, CL-82204

>  <Target> (2,457)
COX

>  <Form> (2,457)
Free Base

>  <URL> (2,457)
http://www.selleckchem.com/products/fenbufen.html

>  <CAS Number> (2,457)
36330-85-5

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>  <Name> (2,457)
Fenbufen.cdx

$$$$
C-DIM12.cdx
csChFnd80/10191617512D

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C23H17ClN2

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N/A

>  <Target> (2,458)
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Free Base

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C-DIM12.cdx

$$$$
Dihydrostreptomycin sulfate.cdx
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>  <Formula> (2,463)
C11H13N3O

>  <MolWeight> (2,463)
203.24042

>  <Item Name> (2,463)
4-Aminoantipyrine

>  <Catalog Number> (2,463)
S4509

>  <Synonyms> (2,463)
Ampyrone, NSC 60242, Metapirazone, Solnapyrin-A, Solvapyrin-A, Minoazophene, Aminoazophene, Aminoant

>  <Target> (2,463)
Orhers

>  <Form> (2,463)
Free Base

>  <URL> (2,463)
http://www.selleckchem.com/products/4-aminoantipyrine.html

>  <CAS Number> (2,463)
83-07-8

>  <ALogP> (2,463)
0.021

>  <HBA_Count> (2,463)
1

>  <HBD_Count> (2,463)
1

>  <Num_RotatableBonds> (2,463)
1

>  <Name> (2,463)
4-Aminoantipyrine.cdx

$$$$
Ethylparaben.cdx
csChFnd80/10191617512D

 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
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  3  4  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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M  END
>  <Mol_ID> (2,464)
2471

>  <Formula> (2,464)
C9H10O3

>  <MolWeight> (2,464)
166.1739

>  <Item Name> (2,464)
Ethylparaben

>  <Catalog Number> (2,464)
S4525

>  <Synonyms> (2,464)
Ethyl parahydroxybenzoate, Ethyl 4-hydroxybenzoate

>  <Target> (2,464)
Others

>  <Form> (2,464)
Free Base

>  <URL> (2,464)
http://www.selleckchem.com/products/ethylparaben.html

>  <CAS Number> (2,464)
120-47-8

>  <ALogP> (2,464)
1.792

>  <HBA_Count> (2,464)
2

>  <HBD_Count> (2,464)
1

>  <Num_RotatableBonds> (2,464)
3

>  <Name> (2,464)
Ethylparaben.cdx

$$$$
Iopamidol.cdx
csChFnd80/10191617512D

 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
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   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
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  2  5  1  0  0  0  0
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  3  7  2  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
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 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> (2,465)
2472

>  <Formula> (2,465)
C17H22I3N3O8

>  <MolWeight> (2,465)
777.08529

>  <Item Name> (2,465)
Iopamidol

>  <Catalog Number> (2,465)
S4532

>  <Synonyms> (2,465)
Iopamiro, Isovue, Iopamiron, Niopam, Solutrast

>  <Target> (2,465)
Others

>  <Form> (2,465)
Free Base

>  <URL> (2,465)
http://www.selleckchem.com/products/iopamidol.html

>  <CAS Number> (2,465)
60166-93-0

>  <ALogP> (2,465)
-1.187

>  <HBA_Count> (2,465)
3

>  <HBD_Count> (2,465)
8

>  <Num_RotatableBonds> (2,465)
10

>  <Name> (2,465)
Iopamidol.cdx

$$$$
Nitrofurantoin.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (2,466)
2473

>  <Formula> (2,466)
C8H6N4O5

>  <MolWeight> (2,466)
238.15704

>  <Item Name> (2,466)
Nitrofurantoin

>  <Catalog Number> (2,466)
S4536

>  <Synonyms> (2,466)
Macrodantin, Furadantine, Furadonine

>  <Target> (2,466)
Others

>  <Form> (2,466)
Free Base

>  <URL> (2,466)
http://www.selleckchem.com/products/nitrofurantoin.html

>  <CAS Number> (2,466)
67-20-9

>  <ALogP> (2,466)
0.105

>  <HBA_Count> (2,466)
4

>  <HBD_Count> (2,466)
1

>  <Num_RotatableBonds> (2,466)
3

>  <Name> (2,466)
Nitrofurantoin.cdx

$$$$
SBI-0640756.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,467)
2474

>  <Formula> (2,467)
C23H14ClFN2O2

>  <MolWeight> (2,467)
404.8208632

>  <Item Name> (2,467)
SBI-0640756

>  <Catalog Number> (2,467)
S8181

>  <Synonyms> (2,467)
N/A

>  <Target> (2,467)
Others

>  <Form> (2,467)
Free Base

>  <URL> (2,467)
http://www.selleckchem.com/products/sbi-0640756.html

>  <CAS Number> (2,467)
N/A

>  <ALogP> (2,467)
4.273

>  <HBA_Count> (2,467)
3

>  <HBD_Count> (2,467)
1

>  <Num_RotatableBonds> (2,467)
4

>  <Name> (2,467)
SBI-0640756.cdx

$$$$
Dehydroacetic acid.cdx
csChFnd80/10191617512D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,468)
2475

>  <Formula> (2,468)
C8H8O4

>  <MolWeight> (2,468)
168.14672

>  <Item Name> (2,468)
Dehydroacetic acid

>  <Catalog Number> (2,468)
S4522

>  <Synonyms> (2,468)
Biocide 470F, Methylacetopyronone

>  <Target> (2,468)
Others

>  <Form> (2,468)
Free Base

>  <URL> (2,468)
http://www.selleckchem.com/products/dehydroacetic-acid.html

>  <CAS Number> (2,468)
520-45-6

>  <ALogP> (2,468)
-0.014

>  <HBA_Count> (2,468)
4

>  <HBD_Count> (2,468)
0

>  <Num_RotatableBonds> (2,468)
1

>  <Name> (2,468)
Dehydroacetic acid.cdx

$$$$
DEET.cdx
csChFnd80/10191617512D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <Formula> (2,469)
C12H17NO

>  <MolWeight> (2,469)
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>  <Item Name> (2,469)
DEET

>  <Catalog Number> (2,469)
S4521

>  <Synonyms> (2,469)
N,N-Diethyl-meta-toluamide, diethyltoluamide

>  <Target> (2,469)
Others

>  <Form> (2,469)
Free Base

>  <URL> (2,469)
http://www.selleckchem.com/products/deet.html

>  <CAS Number> (2,469)
134-62-3

>  <ALogP> (2,469)
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DEET.cdx

$$$$
Acetylleucine.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,470)
2478

>  <Formula> (2,470)
C8H15NO3

>  <MolWeight> (2,470)
173.2096

>  <Item Name> (2,470)
Acetylleucine

>  <Catalog Number> (2,470)
S4514

>  <Synonyms> (2,470)
N-acetyl-L-leucine

>  <Target> (2,470)
Others

>  <Form> (2,470)
Free Base

>  <URL> (2,470)
http://www.selleckchem.com/products/acetylleucine.html

>  <CAS Number> (2,470)
99-15-0

>  <ALogP> (2,470)
0.571

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2

>  <HBD_Count> (2,470)
1

>  <Num_RotatableBonds> (2,470)
4

>  <Name> (2,470)
Acetylleucine.cdx

$$$$
Aceglutamide.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,471)
2479

>  <Formula> (2,471)
C7H12N2O4

>  <MolWeight> (2,471)
188.18118

>  <Item Name> (2,471)
Aceglutamide

>  <Catalog Number> (2,471)
S4512

>  <Synonyms> (2,471)
¦Á-N-Acetyl-L-glutamine, N2-Acetylglutamine

>  <Target> (2,471)
Others

>  <Form> (2,471)
Free Base

>  <URL> (2,471)
http://www.selleckchem.com/products/aceglutamide.html

>  <CAS Number> (2,471)
2490-97-3

>  <ALogP> (2,471)
-1.587

>  <HBA_Count> (2,471)
3

>  <HBD_Count> (2,471)
2

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5

>  <Name> (2,471)
Aceglutamide.cdx

$$$$
Bucetin.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,472)
2480

>  <Formula> (2,472)
C12H17NO3

>  <MolWeight> (2,472)
223.26828

>  <Item Name> (2,472)
Bucetin

>  <Catalog Number> (2,472)
S4554

>  <Synonyms> (2,472)
N/A

>  <Target> (2,472)
Others

>  <Form> (2,472)
Free Base

>  <URL> (2,472)
http://www.selleckchem.com/products/bucetin.html

>  <CAS Number> (2,472)
1083-57-4

>  <ALogP> (2,472)
1.236

>  <HBA_Count> (2,472)
2

>  <HBD_Count> (2,472)
2

>  <Num_RotatableBonds> (2,472)
5

>  <Name> (2,472)
Bucetin.cdx

$$$$
Bithionol.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,473)
2481

>  <Formula> (2,473)
C12H6Cl4O2S

>  <MolWeight> (2,473)
356.05184

>  <Item Name> (2,473)
Bithionol

>  <Catalog Number> (2,473)
S4552

>  <Synonyms> (2,473)
Actamer

>  <Target> (2,473)
cAMP

>  <Form> (2,473)
Free Base

>  <URL> (2,473)
http://www.selleckchem.com/products/bithionol.html

>  <CAS Number> (2,473)
97-18-7

>  <ALogP> (2,473)
6.122

>  <HBA_Count> (2,473)
0

>  <HBD_Count> (2,473)
2

>  <Num_RotatableBonds> (2,473)
2

>  <Name> (2,473)
Bithionol.cdx

$$$$
Resorcinol.cdx
csChFnd80/10191617512D

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2482

>  <Formula> (2,474)
C6H6O2

>  <MolWeight> (2,474)
110.11064

>  <Item Name> (2,474)
Resorcinol

>  <Catalog Number> (2,474)
S4579

>  <Synonyms> (2,474)
m-dihydroxybenzene, 3-hydroxyphenol

>  <Target> (2,474)
Others

>  <Form> (2,474)
Free Base

>  <URL> (2,474)
http://www.selleckchem.com/products/resorcinol.html

>  <CAS Number> (2,474)
108-46-3

>  <ALogP> (2,474)
1.346

>  <HBA_Count> (2,474)
0

>  <HBD_Count> (2,474)
2

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0

>  <Name> (2,474)
Resorcinol.cdx

$$$$
Aminoguanidine (hydrochloride).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,475)
2483

>  <Formula> (2,475)
CH7ClN4

>  <MolWeight> (2,475)
110.54608

>  <Item Name> (2,475)
Aminoguanidine (hydrochloride)

>  <Catalog Number> (2,475)
S4548

>  <Synonyms> (2,475)
Pimagedine, Guanyl hydrazine, Hydrazinecarboximidamide, Imino semicarbazide, Monoaminoguanidine

>  <Target> (2,475)
Others

>  <Form> (2,475)
Salt

>  <URL> (2,475)
http://www.selleckchem.com/products/aminoguanidine-hydrochloride.html

>  <CAS Number> (2,475)
1937-19-5

>  <ALogP> (2,475)
-1.098

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0

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3

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1

>  <Name> (2,475)
Aminoguanidine (hydrochloride).cdx

$$$$
Diethylcarbamazine (citrate).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,476)
2484

>  <Formula> (2,476)
C16H29N3O8

>  <MolWeight> (2,476)
391.41676

>  <Item Name> (2,476)
Diethylcarbamazine (citrate)

>  <Catalog Number> (2,476)
S4564

>  <Synonyms> (2,476)
N/A

>  <Target> (2,476)
Others

>  <Form> (2,476)
Free Base

>  <URL> (2,476)
http://www.selleckchem.com/products/diethylcarbamazine-citrate.html

>  <CAS Number> (2,476)
1642-54-2

>  <ALogP> (2,476)
-3.918

>  <HBA_Count> (2,476)
4

>  <HBD_Count> (2,476)
0

>  <Num_RotatableBonds> (2,476)
7

>  <Name> (2,476)
Diethylcarbamazine (citrate).cdx

$$$$
Danthron.cdx
csChFnd80/10191617512D

 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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 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,477)
2485

>  <Formula> (2,477)
C14H8O4

>  <MolWeight> (2,477)
240.21092

>  <Item Name> (2,477)
Danthron

>  <Catalog Number> (2,477)
S4561

>  <Synonyms> (2,477)
chrysazin, Antrapurol

>  <Target> (2,477)
Others

>  <Form> (2,477)
Free Base

>  <URL> (2,477)
http://www.selleckchem.com/products/danthron.html

>  <CAS Number> (2,477)
117-10-2

>  <ALogP> (2,477)
2.324

>  <HBA_Count> (2,477)
2

>  <HBD_Count> (2,477)
2

>  <Num_RotatableBonds> (2,477)
0

>  <Name> (2,477)
Danthron.cdx

$$$$
Trihexyphenidyl (hydrochloride).cdx
csChFnd80/10191617512D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,478)
2487

>  <Formula> (2,478)
C20H32ClNO

>  <MolWeight> (2,478)
337.92718

>  <Item Name> (2,478)
Trihexyphenidyl hydrochloride

>  <Catalog Number> (2,478)
S4542

>  <Synonyms> (2,478)
Benzhexol hydrochloride, Artane hydrochloride

>  <Target> (2,478)
AChR

>  <Form> (2,478)
Salt

>  <URL> (2,478)
http://www.selleckchem.com/products/trihexyphenidyl-hydrochloride.html

>  <CAS Number> (2,478)
52-49-3

>  <ALogP> (2,478)
4.799

>  <HBA_Count> (2,478)
0

>  <HBD_Count> (2,478)
0

>  <Num_RotatableBonds> (2,478)
5

>  <Name> (2,478)
Trihexyphenidyl (hydrochloride).cdx

$$$$
Trimetazidine (dihydrochloride).cdx
csChFnd80/10191617512D

 21 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,479)
2488

>  <Formula> (2,479)
C14H24Cl2N2O3

>  <MolWeight> (2,479)
339.25796

>  <Item Name> (2,479)
Trimetazidine dihydrochloride

>  <Catalog Number> (2,479)
S4543

>  <Synonyms> (2,479)
Yoshimilon, Kyurinett, Vastarel F

>  <Target> (2,479)
Others

>  <Form> (2,479)
Salt

>  <URL> (2,479)
http://www.selleckchem.com/products/trimetazidine-dihydrochloride.html

>  <CAS Number> (2,479)
13171-25-0

>  <ALogP> (2,479)
2.039

>  <HBA_Count> (2,479)
3

>  <HBD_Count> (2,479)
1

>  <Num_RotatableBonds> (2,479)
5

>  <Name> (2,479)
Trimetazidine (dihydrochloride).cdx

$$$$
Pantoprazole sodium.cdx
csChFnd80/10191617512D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,480)
2489

>  <Formula> (2,480)
C16H14F2N3NaO4S

>  <MolWeight> (2,480)
405.3516364

>  <Item Name> (2,480)
Pantoprazole sodium

>  <Catalog Number> (2,480)
S4538

>  <Synonyms> (2,480)
SKF96022 sodium, BY-1023 sodium

>  <Target> (2,480)
Proton Pump

>  <Form> (2,480)
Free Base

>  <URL> (2,480)
http://www.selleckchem.com/products/pantoprazole-sodium.html

>  <CAS Number> (2,480)
138786-67-1

>  <ALogP> (2,480)
2.883

>  <HBA_Count> (2,480)
6

>  <HBD_Count> (2,480)
0

>  <Num_RotatableBonds> (2,480)
7

>  <Name> (2,480)
Pantoprazole sodium.cdx

$$$$
Salicylic acid.cdx
csChFnd80/10191617512D

 10 10  0  0  0  0  0  0  0  0999 V2000
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  5 10  2  0  0  0  0
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M  END
>  <Mol_ID> (2,481)
2490

>  <Formula> (2,481)
C7H6O3

>  <MolWeight> (2,481)
138.12074

>  <Item Name> (2,481)
Salicylic acid

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2-Hydroxybenzoic acid

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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
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 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
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  8 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,486)
2495

>  <Formula> (2,486)
C22H21Cl2N3O5

>  <MolWeight> (2,486)
478.32524

>  <Item Name> (2,486)
PF-8380

>  <Catalog Number> (2,486)
S8218

>  <Synonyms> (2,486)
N/A

>  <Target> (2,486)
Others

>  <Form> (2,486)
Free Base

>  <URL> (2,486)
http://www.selleckchem.com/products/pf-8380.html

>  <CAS Number> (2,486)
1144035-53-9

>  <ALogP> (2,486)
4.106

>  <HBA_Count> (2,486)
5

>  <HBD_Count> (2,486)
1

>  <Num_RotatableBonds> (2,486)
7

>  <Name> (2,486)
PF-8380.cdx

$$$$
Methylene Blue.cdx
csChFnd80/10191617512D

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  1  2  2  0  0  0  0
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  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
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 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
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 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,487)
2496

>  <Formula> (2,487)
C16H18ClN3S

>  <MolWeight> (2,487)
319.85222

>  <Item Name> (2,487)
Methylene Blue

>  <Catalog Number> (2,487)
S4535

>  <Synonyms> (2,487)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (2,487)
Others

>  <Form> (2,487)
Free Base

>  <URL> (2,487)
http://www.selleckchem.com/products/methylene-blue.html

>  <CAS Number> (2,487)
61-73-4

>  <ALogP> (2,487)
0.369

>  <HBA_Count> (2,487)
1

>  <HBD_Count> (2,487)
0

>  <Num_RotatableBonds> (2,487)
1

>  <Name> (2,487)
Methylene Blue.cdx

$$$$
APTSTAT3-9R.cdx
csChFnd80/10191617512D

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   13.9997    4.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9997    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1997    5.9932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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   19.3281    2.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,488)
2497

>  <Formula> (2,488)
C223H330N80O51

>  <MolWeight> (2,488)
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>  <Item Name> (2,488)
APTSTAT3-9R

>  <Catalog Number> (2,488)
S8197

>  <Synonyms> (2,488)
N/A

>  <Target> (2,488)
STAT

>  <Form> (2,488)
Free Base

>  <URL> (2,488)
http://www.selleckchem.com/products/aptstat3-9r.html

>  <CAS Number> (2,488)
C223H330N80O51

>  <ALogP> (2,488)
-24.945

>  <HBA_Count> (2,488)
45

>  <HBD_Count> (2,488)
74

>  <Num_RotatableBonds> (2,488)
170

>  <Name> (2,488)
APTSTAT3-9R.cdx

$$$$
ReACp53.cdx
csChFnd80/10191617512D

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Carsalam.cdx

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/10191617512D

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M  END
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2508

>  <Formula> (2,499)
C12H18O2

>  <MolWeight> (2,499)
194.27012

>  <Item Name> (2,499)
Hexylresorcinol

>  <Catalog Number> (2,499)
S4571

>  <Synonyms> (2,499)
4-Hexylresorcinol

>  <Target> (2,499)
Others

>  <Form> (2,499)
Free Base

>  <URL> (2,499)
http://www.selleckchem.com/products/hexylresorcinol.html

>  <CAS Number> (2,499)
136-77-6

>  <ALogP> (2,499)
4.113

>  <HBA_Count> (2,499)
0

>  <HBD_Count> (2,499)
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>  <Num_RotatableBonds> (2,499)
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>  <Name> (2,499)
S4571 Hexylresorcinol.cdx

$$$$
S4569 Fluphenazine (dihydrochloride).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,500)
2509

>  <Formula> (2,500)
C22H28Cl2F3N3OS

>  <MolWeight> (2,500)
510.4434296

>  <Item Name> (2,500)
Fluphenazine (dihydrochloride)

>  <Catalog Number> (2,500)
S4569

>  <Synonyms> (2,500)
Prolixin

>  <Target> (2,500)
Dopamine Receptor

>  <Form> (2,500)
Salt

>  <URL> (2,500)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

>  <CAS Number> (2,500)
146-56-5

>  <ALogP> (2,500)
5.199

>  <HBA_Count> (2,500)
0

>  <HBD_Count> (2,500)
1

>  <Num_RotatableBonds> (2,500)
7

>  <Name> (2,500)
S4569 Fluphenazine (dihydrochloride).cdx

$$$$
S4566 DL-Panthenol.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,501)
2510

>  <Formula> (2,501)
C9H19NO4

>  <MolWeight> (2,501)
205.25146

>  <Item Name> (2,501)
DL-Panthenol

>  <Catalog Number> (2,501)
S4566

>  <Synonyms> (2,501)
DL-Pantothenol, DL-Pantothenyl alcohol

>  <Target> (2,501)
Others

>  <Form> (2,501)
Free Base

>  <URL> (2,501)
http://www.selleckchem.com/products/dl-panthenol.html

>  <CAS Number> (2,501)
16485-10-2

>  <ALogP> (2,501)
-1.266

>  <HBA_Count> (2,501)
1

>  <HBD_Count> (2,501)
4

>  <Num_RotatableBonds> (2,501)
6

>  <Name> (2,501)
S4566 DL-Panthenol.cdx

$$$$
S4565 Diiodohydroxyquinoline.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,502)
2511

>  <Formula> (2,502)
C9H5I2NO

>  <MolWeight> (2,502)
396.95104

>  <Item Name> (2,502)
Diiodohydroxyquinoline

>  <Catalog Number> (2,502)
S4565

>  <Synonyms> (2,502)
Iodoquinol

>  <Target> (2,502)
Others

>  <Form> (2,502)
Free Base

>  <URL> (2,502)
http://www.selleckchem.com/products/diiodohydroxyquinoline.html

>  <CAS Number> (2,502)
83-73-8

>  <ALogP> (2,502)
2.93

>  <HBA_Count> (2,502)
1

>  <HBD_Count> (2,502)
1

>  <Num_RotatableBonds> (2,502)
0

>  <Name> (2,502)
S4565 Diiodohydroxyquinoline.cdx

$$$$
S4559 Cloxiquine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,503)
2512

>  <Formula> (2,503)
C9H6ClNO

>  <MolWeight> (2,503)
179.60304

>  <Item Name> (2,503)
Cloxiquine

>  <Catalog Number> (2,503)
S4559

>  <Synonyms> (2,503)
5-Chloro-8-quinolinol, Dermofungin|

>  <Target> (2,503)
Others

>  <Form> (2,503)
Free Base

>  <URL> (2,503)
http://www.selleckchem.com/products/cloxiquine.html

>  <CAS Number> (2,503)
130-16-5

>  <ALogP> (2,503)
2.438

>  <HBA_Count> (2,503)
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>  <HBD_Count> (2,503)
1

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>  <Name> (2,503)
S4559 Cloxiquine.cdx

$$$$
S4558 Citiolone.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,504)
2513

>  <Formula> (2,504)
C6H9NO2S

>  <MolWeight> (2,504)
159.20616

>  <Item Name> (2,504)
Citiolone

>  <Catalog Number> (2,504)
S4558

>  <Synonyms> (2,504)
N/A

>  <Target> (2,504)
Others

>  <Form> (2,504)
Free Base

>  <URL> (2,504)
http://www.selleckchem.com/products/citiolone.html

>  <CAS Number> (2,504)
1195-16-0

>  <ALogP> (2,504)
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>  <Name> (2,504)
S4558 Citiolone.cdx

$$$$
S4556 Carzenide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,505)
2514

>  <Formula> (2,505)
C7H7NO4S

>  <MolWeight> (2,505)
201.19978

>  <Item Name> (2,505)
Carzenide

>  <Catalog Number> (2,505)
S4556

>  <Synonyms> (2,505)
4-Sulfamoylbenzoic acid

>  <Target> (2,505)
Others

>  <Form> (2,505)
Free Base

>  <URL> (2,505)
http://www.selleckchem.com/products/carzenide.html

>  <CAS Number> (2,505)
138-41-0

>  <ALogP> (2,505)
0.164

>  <HBA_Count> (2,505)
3

>  <HBD_Count> (2,505)
1

>  <Num_RotatableBonds> (2,505)
2

>  <Name> (2,505)
S4556 Carzenide.cdx

$$$$
S4553 Bronopol.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,506)
2515

>  <Formula> (2,506)
C3H6BrNO4

>  <MolWeight> (2,506)
199.98804

>  <Item Name> (2,506)
Bronopol

>  <Catalog Number> (2,506)
S4553

>  <Synonyms> (2,506)
N/A

>  <Target> (2,506)
Others

>  <Form> (2,506)
Free Base

>  <URL> (2,506)
http://www.selleckchem.com/products/bronopol.html

>  <CAS Number> (2,506)
52-51-7

>  <ALogP> (2,506)
0.056

>  <HBA_Count> (2,506)
0

>  <HBD_Count> (2,506)
2

>  <Num_RotatableBonds> (2,506)
3

>  <Name> (2,506)
S4553 Bronopol.cdx

$$$$
S4549 Antimonyl (potassium tartrate trihydrate).cdx
csChFnd80/10191617512D

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 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,507)
2516

>  <Formula> (2,507)
C8H10K2O15Sb2

>  <MolWeight> (2,507)
667.8726

>  <Item Name> (2,507)
Antimonyl (potassium tartrate trihydrate)

>  <Catalog Number> (2,507)
S4549

>  <Synonyms> (2,507)
Tartar emetic

>  <Target> (2,507)
Others

>  <Form> (2,507)
Free Base

>  <URL> (2,507)
http://www.selleckchem.com/products/antimonyl-potassium-tartrate-trihydrate.html

>  <CAS Number> (2,507)
28300-74-5

>  <ALogP> (2,507)
-1.744

>  <HBA_Count> (2,507)
12

>  <HBD_Count> (2,507)
0

>  <Num_RotatableBonds> (2,507)
0

>  <Name> (2,507)
S4549 Antimonyl (potassium tartrate trihydrate).cdx

$$$$
S4516 (+)-Camphor.cdx
csChFnd80/10191617512D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,508)
2517

>  <Formula> (2,508)
C10H16O

>  <MolWeight> (2,508)
152.23344

>  <Item Name> (2,508)
(+)-Camphor

>  <Catalog Number> (2,508)
S4516

>  <Synonyms> (2,508)
N/A

>  <Target> (2,508)
Others

>  <Form> (2,508)
Free Base

>  <URL> (2,508)
http://www.selleckchem.com/products/camphor.html

>  <CAS Number> (2,508)
464-49-3

>  <ALogP> (2,508)
2.075

>  <HBA_Count> (2,508)
1

>  <HBD_Count> (2,508)
0

>  <Num_RotatableBonds> (2,508)
0

>  <Name> (2,508)
S4516 (+)-Camphor.cdx

$$$$
S4594 Cephalothin.cdx
csChFnd80/10191617512D

 27 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
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  2  6  1  1  0  0  0
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 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,509)
2518

>  <Formula> (2,509)
C16H15N2NaO6S2

>  <MolWeight> (2,509)
418.41987

>  <Item Name> (2,509)
Cephalothin

>  <Catalog Number> (2,509)
S4594

>  <Synonyms> (2,509)
Cefalotin

>  <Target> (2,509)
Others

>  <Form> (2,509)
Free Base

>  <URL> (2,509)
http://www.selleckchem.com/products/cephalothin.html

>  <CAS Number> (2,509)
58-71-9

>  <ALogP> (2,509)
-1.067

>  <HBA_Count> (2,509)
4

>  <HBD_Count> (2,509)
1

>  <Num_RotatableBonds> (2,509)
7

>  <Name> (2,509)
S4594 Cephalothin.cdx

$$$$
S4593 Chlormadinone acetate.cdx
csChFnd80/10191617512D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5829    6.0647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2530    5.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,510)
2519

>  <Formula> (2,510)
C23H29ClO4

>  <MolWeight> (2,510)
404.92696

>  <Item Name> (2,510)
Chlormadinone acetate

>  <Catalog Number> (2,510)
S4593

>  <Synonyms> (2,510)
Gestafortin

>  <Target> (2,510)
Others

>  <Form> (2,510)
Free Base

>  <URL> (2,510)
http://www.selleckchem.com/products/chlormadinone-acetate.html

>  <CAS Number> (2,510)
302-22-7

>  <ALogP> (2,510)
3.428

>  <HBA_Count> (2,510)
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>  <HBD_Count> (2,510)
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>  <Num_RotatableBonds> (2,510)
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>  <Name> (2,510)
S4593 Chlormadinone acetate.cdx

$$$$
Tyloxapol.cdx
csChFnd80/10191617512D

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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> (2,511)
2520

>  <Formula> (2,511)
C51H80O6R5

>  <MolWeight> (2,511)
789.1773

>  <Item Name> (2,511)
Tyloxapol

>  <Catalog Number> (2,511)
S4578

>  <Synonyms> (2,511)
Triton WR1339

>  <Target> (2,511)
Others

>  <Form> (2,511)
Free Base

>  <URL> (2,511)
http://www.selleckchem.com/products/tyloxapol.html

>  <CAS Number> (2,511)
25301-02-4

>  <ALogP> (2,511)
16.58

>  <HBA_Count> (2,511)
3

>  <HBD_Count> (2,511)
3

>  <Num_RotatableBonds> (2,511)
22

>  <Name> (2,511)
Tyloxapol.cdx

$$$$
Halothane.cdx
csChFnd80/10191617512D

  7  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,512)
2521

>  <Formula> (2,512)
C2HBrClF3

>  <MolWeight> (2,512)
197.3815496

>  <Item Name> (2,512)
Halothane

>  <Catalog Number> (2,512)
S4570

>  <Synonyms> (2,512)
Narcotane

>  <Target> (2,512)
Others

>  <Form> (2,512)
Free Base

>  <URL> (2,512)
http://www.selleckchem.com/products/halothane.html

>  <CAS Number> (2,512)
151-67-7

>  <ALogP> (2,512)
2.509

>  <HBA_Count> (2,512)
0

>  <HBD_Count> (2,512)
0

>  <Num_RotatableBonds> (2,512)
1

>  <Name> (2,512)
Halothane.cdx

$$$$
Terpin (hydrate).cdx
csChFnd80/10191617512D

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M  END
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2522

>  <Formula> (2,513)
C10H22O3

>  <MolWeight> (2,513)
190.27988

>  <Item Name> (2,513)
Terpin (hydrate)

>  <Catalog Number> (2,513)
S4577

>  <Synonyms> (2,513)
N/A

>  <Target> (2,513)
Others

>  <Form> (2,513)
Free Base

>  <URL> (2,513)
http://www.selleckchem.com/products/terpin-hydrate.html

>  <CAS Number> (2,513)
2451-01-6

>  <ALogP> (2,513)
1.174

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0

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0

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1

>  <Name> (2,513)
Terpin (hydrate).cdx

$$$$
Triacetin.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,514)
2523

>  <Formula> (2,514)
C9H14O6

>  <MolWeight> (2,514)
218.20386

>  <Item Name> (2,514)
Triacetin

>  <Catalog Number> (2,514)
S4581

>  <Synonyms> (2,514)
Glycerol triacetate, Glyceryl triacetate, Glycerin triacetate, 1,2,3-Triacetoxypropane

>  <Target> (2,514)
Others

>  <Form> (2,514)
Free Base

>  <URL> (2,514)
http://www.selleckchem.com/products/triacetin.html

>  <CAS Number> (2,514)
102-76-1

>  <ALogP> (2,514)
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0

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8

>  <Name> (2,514)
Triacetin.cdx

$$$$
Xylitol.cdx
csChFnd80/10191617512D

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2524

>  <Formula> (2,515)
C5H12O5

>  <MolWeight> (2,515)
152.14578

>  <Item Name> (2,515)
Xylitol

>  <Catalog Number> (2,515)
S4546

>  <Synonyms> (2,515)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (2,515)
Others

>  <Form> (2,515)
Free Base

>  <URL> (2,515)
http://www.selleckchem.com/products/xylitol.html

>  <CAS Number> (2,515)
87-99-0

>  <ALogP> (2,515)
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>  <Name> (2,515)
Xylitol.cdx

$$$$
Urethane.cdx
csChFnd80/10191617512D

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Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

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PI3K

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M  END
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2529

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C22H27ClN2O3

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SKF96365

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S7999

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N/A

>  <Target> (2,520)
Others

>  <Form> (2,520)
Salt

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http://www.selleckchem.com/products/skf96365.html

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SKF96365.cdx

$$$$
S4600 Benzyl alcohol.cdx
csChFnd80/10191617512D

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2530

>  <Formula> (2,521)
C7H8O

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>  <Item Name> (2,521)
Benzyl alcohol

>  <Catalog Number> (2,521)
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Phenylmethanol, Benzenemethanol, Phenylcarbinol, Benzoyl alcohol

>  <Target> (2,521)
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Free Base

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100-51-6

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S4600 Benzyl alcohol.cdx

$$$$
S4599 Benzyl benzoate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,522)
2531

>  <Formula> (2,522)
C14H12O2

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>  <Item Name> (2,522)
Benzyl benzoate

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S4599

>  <Synonyms> (2,522)
Ascabiol, Novoscabin, Scabitox, Benzoic acid benzyl ester

>  <Target> (2,522)
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>  <Form> (2,522)
Free Base

>  <URL> (2,522)
http://www.selleckchem.com/products/benzyl-benzoate.html

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120-51-4

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0

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S4599 Benzyl benzoate.cdx

$$$$
S4597 Lercanidipine (hydrochloride).cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,523)
2532

>  <Formula> (2,523)
C36H42ClN3O6

>  <MolWeight> (2,523)
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>  <Item Name> (2,523)
Lercanidipine (hydrochloride)

>  <Catalog Number> (2,523)
S4597

>  <Synonyms> (2,523)
Zanidip (hydrochloride), Masnidipine (hydrochloride)

>  <Target> (2,523)
Calcium Channel

>  <Form> (2,523)
Salt

>  <URL> (2,523)
http://www.selleckchem.com/products/lercanidipine-hydrochloride.html

>  <CAS Number> (2,523)
132866-11-6

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>  <Name> (2,523)
S4597 Lercanidipine (hydrochloride).cdx

$$$$
S4596 Cefixime.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,524)
2533

>  <Formula> (2,524)
C16H15N5O7S2

>  <MolWeight> (2,524)
453.4496

>  <Item Name> (2,524)
Cefixime

>  <Catalog Number> (2,524)
S4596

>  <Synonyms> (2,524)
Cefixima, Cefiximum, Cephoral, Cefspan, FR-17027, FK-027, CL-284635

>  <Target> (2,524)
Others

>  <Form> (2,524)
Free Base

>  <URL> (2,524)
http://www.selleckchem.com/products/cefixime.html

>  <CAS Number> (2,524)
79350-37-1

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S4596 Cefixime.cdx

$$$$
S4595 Cefazolin (sodium).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,525)
2534

>  <Formula> (2,525)
C14H13N8NaO4S3

>  <MolWeight> (2,525)
476.48899

>  <Item Name> (2,525)
Cefazolin Sodium

>  <Catalog Number> (2,525)
S4595

>  <Synonyms> (2,525)
cefazoline sodium, cephazolin sodium, Ancef

>  <Target> (2,525)
Others

>  <Form> (2,525)
Free Base

>  <URL> (2,525)
http://www.selleckchem.com/products/cefazolin-sodium.html

>  <CAS Number> (2,525)
27164-46-1

>  <ALogP> (2,525)
-2.807

>  <HBA_Count> (2,525)
7

>  <HBD_Count> (2,525)
1

>  <Num_RotatableBonds> (2,525)
7

>  <Name> (2,525)
S4595 Cefazolin (sodium).cdx

$$$$
S4591 Nitroxoline.cdx
csChFnd80/10191617512D

 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
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M  END
>  <Mol_ID> (2,526)
2535

>  <Formula> (2,526)
C9H6N2O3

>  <MolWeight> (2,526)
190.15554

>  <Item Name> (2,526)
Nitroxoline

>  <Catalog Number> (2,526)
S4591

>  <Synonyms> (2,526)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (2,526)
Others

>  <Form> (2,526)
Free Base

>  <URL> (2,526)
http://www.selleckchem.com/products/nitroxoline.html

>  <CAS Number> (2,526)
4008-48-4

>  <ALogP> (2,526)
1.668

>  <HBA_Count> (2,526)
1

>  <HBD_Count> (2,526)
1

>  <Num_RotatableBonds> (2,526)
1

>  <Name> (2,526)
S4591 Nitroxoline.cdx

$$$$
S4585 Succinylsulfathiazole.cdx
csChFnd80/10191617512D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,527)
2536

>  <Formula> (2,527)
C13H13N3O5S2

>  <MolWeight> (2,527)
355.38942

>  <Item Name> (2,527)
Succinylsulfathiazole

>  <Catalog Number> (2,527)
S4585

>  <Synonyms> (2,527)
Succinylsulphathiazole

>  <Target> (2,527)
Others

>  <Form> (2,527)
Free Base

>  <URL> (2,527)
http://www.selleckchem.com/products/succinylsulfathiazole.html

>  <CAS Number> (2,527)
116-43-8

>  <ALogP> (2,527)
0.28

>  <HBA_Count> (2,527)
5

>  <HBD_Count> (2,527)
2

>  <Num_RotatableBonds> (2,527)
7

>  <Name> (2,527)
S4585 Succinylsulfathiazole.cdx

$$$$
S4584 Butylparaben.cdx
csChFnd80/10191617512D

 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> (2,528)
2537

>  <Formula> (2,528)
C11H14O3

>  <MolWeight> (2,528)
194.22706

>  <Item Name> (2,528)
Butylparaben

>  <Catalog Number> (2,528)
S4584

>  <Synonyms> (2,528)
Butyl parahydroxybenzoate, Butyl paraben, Butyl 4-hydroxybenzoate

>  <Target> (2,528)
Others

>  <Form> (2,528)
Free Base

>  <URL> (2,528)
http://www.selleckchem.com/products/butylparaben.html

>  <CAS Number> (2,528)
94-26-8

>  <ALogP> (2,528)
2.772

>  <HBA_Count> (2,528)
2

>  <HBD_Count> (2,528)
1

>  <Num_RotatableBonds> (2,528)
5

>  <Name> (2,528)
S4584 Butylparaben.cdx

$$$$
S4583 Butamben.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,529)
2538

>  <Formula> (2,529)
C11H15NO2

>  <MolWeight> (2,529)
193.2423

>  <Item Name> (2,529)
Butamben

>  <Catalog Number> (2,529)
S4583

>  <Synonyms> (2,529)
Butyl 4-aminobenzoate

>  <Target> (2,529)
Others

>  <Form> (2,529)
Free Base

>  <URL> (2,529)
http://www.selleckchem.com/products/butamben.html

>  <CAS Number> (2,529)
94-25-7

>  <ALogP> (2,529)
2.267

>  <HBA_Count> (2,529)
2

>  <HBD_Count> (2,529)
1

>  <Num_RotatableBonds> (2,529)
5

>  <Name> (2,529)
S4583 Butamben.cdx

$$$$
S4580 Hydroquinone.cdx
csChFnd80/10191617512D

  8  8  0  0  0  0  0  0  0  0999 V2000
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  6  7  2  0  0  0  0
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M  END
>  <Mol_ID> (2,530)
2539

>  <Formula> (2,530)
C6H6O2

>  <MolWeight> (2,530)
110.11064

>  <Item Name> (2,530)
Hydroquinone

>  <Catalog Number> (2,530)
S4580

>  <Synonyms> (2,530)
Quinol, 1,4-Benzenediol, 1,4-Dihydroxybenzene, HQ

>  <Target> (2,530)
Others

>  <Form> (2,530)
Free Base

>  <URL> (2,530)
http://www.selleckchem.com/products/hydroquinone.html

>  <CAS Number> (2,530)
123-31-9

>  <ALogP> (2,530)
1.346

>  <HBA_Count> (2,530)
0

>  <HBD_Count> (2,530)
2

>  <Num_RotatableBonds> (2,530)
0

>  <Name> (2,530)
S4580 Hydroquinone.cdx

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/10191617512D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
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2540

>  <Formula> (2,531)
C13H12N2O3S

>  <MolWeight> (2,531)
276.31098

>  <Item Name> (2,531)
Sulfabenzamide

>  <Catalog Number> (2,531)
S4576

>  <Synonyms> (2,531)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (2,531)
Others

>  <Form> (2,531)
Free Base

>  <URL> (2,531)
http://www.selleckchem.com/products/sulfabenzamide.html

>  <CAS Number> (2,531)
127-71-9

>  <ALogP> (2,531)
1.442

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2

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>  <Name> (2,531)
S4576 Sulfabenzamide.cdx

$$$$
S4575 Pralidoxime (chloride).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,532)
2541

>  <Formula> (2,532)
C7H9ClN2O

>  <MolWeight> (2,532)
172.61216

>  <Item Name> (2,532)
Pralidoxime (chloride)

>  <Catalog Number> (2,532)
S4575

>  <Synonyms> (2,532)
2-PAM (chloride)

>  <Target> (2,532)
Others

>  <Form> (2,532)
Free Base

>  <URL> (2,532)
http://www.selleckchem.com/products/pralidoxime-chloride.html

>  <CAS Number> (2,532)
51-15-0

>  <ALogP> (2,532)
-1.122

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>  <HBD_Count> (2,532)
0

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1

>  <Name> (2,532)
S4575 Pralidoxime (chloride).cdx

$$$$
Cefuroxime sodium.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,533)
2542

>  <Formula> (2,533)
C16H15N4NaO8S

>  <MolWeight> (2,533)
446.36707

>  <Item Name> (2,533)
Cefuroxime sodium

>  <Catalog Number> (2,533)
S4620

>  <Synonyms> (2,533)
N/A

>  <Target> (2,533)
Others

>  <Form> (2,533)
Free Base

>  <URL> (2,533)
http://www.selleckchem.com/products/cefuroxime-sodium.html

>  <CAS Number> (2,533)
56238-63-2

>  <ALogP> (2,533)
-1.877

>  <HBA_Count> (2,533)
7

>  <HBD_Count> (2,533)
2

>  <Num_RotatableBonds> (2,533)
8

>  <Name> (2,533)
Cefuroxime sodium.cdx

$$$$
S4619 Itopride hydrochloride.cdx
csChFnd80/10191617512D

 27 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,534)
2543

>  <Formula> (2,534)
C20H27ClN2O4

>  <MolWeight> (2,534)
394.89238

>  <Item Name> (2,534)
Itopride hydrochloride

>  <Catalog Number> (2,534)
S4619

>  <Synonyms> (2,534)
Ganaton, HSR803

>  <Target> (2,534)
AChR

>  <Form> (2,534)
Salt

>  <URL> (2,534)
http://www.selleckchem.com/products/itopride-hydrochloride.html

>  <CAS Number> (2,534)
122892-31-3

>  <ALogP> (2,534)
3.093

>  <HBA_Count> (2,534)
4

>  <HBD_Count> (2,534)
1

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>  <Name> (2,534)
S4619 Itopride hydrochloride.cdx

$$$$
S4574 Piperazine.cdx
csChFnd80/10191617512D

  6  6  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,535)
2544

>  <Formula> (2,535)
C4H10N2

>  <MolWeight> (2,535)
86.1356

>  <Item Name> (2,535)
Piperazine

>  <Catalog Number> (2,535)
S4574

>  <Synonyms> (2,535)
1,4-Diazacyclohexane, Diethylenediamine, exahydropyrazine, Piperazidine

>  <Target> (2,535)
Others

>  <Form> (2,535)
Free Base

>  <URL> (2,535)
http://www.selleckchem.com/products/piperazine.html

>  <CAS Number> (2,535)
110-85-0

>  <ALogP> (2,535)
-0.795

>  <HBA_Count> (2,535)
0

>  <HBD_Count> (2,535)
2

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0

>  <Name> (2,535)
S4574 Piperazine.cdx

$$$$
Sisomicin sulfate.cdx
csChFnd80/10191617512D

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$$$$
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csChFnd80/10191617512D

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S4589 Amodiaquin (dihydrochloride dihydrate).cdx

$$$$
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M  END
>  <Mol_ID> (2,539)
2548

>  <Formula> (2,539)
C19H21N3O

>  <MolWeight> (2,539)
307.38954

>  <Item Name> (2,539)
Alcaftadine

>  <Catalog Number> (2,539)
S4625

>  <Synonyms> (2,539)
Lastacaft, R89674, R 89674, R-89674

>  <Target> (2,539)
Histamine Receptor

>  <Form> (2,539)
Free Base

>  <URL> (2,539)
http://www.selleckchem.com/products/alcaftadine.html

>  <CAS Number> (2,539)
147084-10-4

>  <ALogP> (2,539)
2.831

>  <HBA_Count> (2,539)
2

>  <HBD_Count> (2,539)
0

>  <Num_RotatableBonds> (2,539)
1

>  <Name> (2,539)
S4625 Alcaftadine.cdx

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,540)
2549

>  <Formula> (2,540)
C13H6Cl6O2

>  <MolWeight> (2,540)
406.90354

>  <Item Name> (2,540)
Hexachlorophene

>  <Catalog Number> (2,540)
S4632

>  <Synonyms> (2,540)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (2,540)
Potassium Channel

>  <Form> (2,540)
Free Base

>  <URL> (2,540)
http://www.selleckchem.com/products/hexachlorophene.html

>  <CAS Number> (2,540)
70-30-4

>  <ALogP> (2,540)
7.307

>  <HBA_Count> (2,540)
0

>  <HBD_Count> (2,540)
2

>  <Num_RotatableBonds> (2,540)
2

>  <Name> (2,540)
S4632 Hexachlorophene.cdx

$$$$
S4630 Diazoxide.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,541)
2550

>  <Formula> (2,541)
C8H7ClN2O2S

>  <MolWeight> (2,541)
230.67138

>  <Item Name> (2,541)
Diazoxide

>  <Catalog Number> (2,541)
S4630

>  <Synonyms> (2,541)
Sch-6783, SRG-95213, Proglycem

>  <Target> (2,541)
Potassium Channel

>  <Form> (2,541)
Free Base

>  <URL> (2,541)
http://www.selleckchem.com/products/diazoxide.html

>  <CAS Number> (2,541)
364-98-7

>  <ALogP> (2,541)
1.196

>  <HBA_Count> (2,541)
3

>  <HBD_Count> (2,541)
1

>  <Num_RotatableBonds> (2,541)
0

>  <Name> (2,541)
S4630 Diazoxide.cdx

$$$$
S4629 Chlorotrianisene.cdx
csChFnd80/10191617512D

 27 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,542)
2551

>  <Formula> (2,542)
C23H21ClO3

>  <MolWeight> (2,542)
380.86404

>  <Item Name> (2,542)
Chlorotrianisene

>  <Catalog Number> (2,542)
S4629

>  <Synonyms> (2,542)
tri-p-anisylchloroethylene, tris(p-methoxyphenyl)chloroethylene, TACE, CTA

>  <Target> (2,542)
Estrogen/progestogen Receptor

>  <Form> (2,542)
Free Base

>  <URL> (2,542)
http://www.selleckchem.com/products/chlorotrianisene.html

>  <CAS Number> (2,542)
569-57-3

>  <ALogP> (2,542)
5.614

>  <HBA_Count> (2,542)
3

>  <HBD_Count> (2,542)
0

>  <Num_RotatableBonds> (2,542)
6

>  <Name> (2,542)
S4629 Chlorotrianisene.cdx

$$$$
S4628 (+-)-Sulfinpyrazone.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,543)
2552

>  <Formula> (2,543)
C23H20N2O3S

>  <MolWeight> (2,543)
404.4815

>  <Item Name> (2,543)
(+/-)-Sulfinpyrazone

>  <Catalog Number> (2,543)
S4628

>  <Synonyms> (2,543)
G-28315, NSC 75925

>  <Target> (2,543)
COX

>  <Form> (2,543)
Free Base

>  <URL> (2,543)
http://www.selleckchem.com/products/sulfinpyrazone.html

>  <CAS Number> (2,543)
57-96-5

>  <ALogP> (2,543)
3.434

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0

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>  <Name> (2,543)
S4628 (+-)-Sulfinpyrazone.cdx

$$$$
S4626 ETHOSUXIMIDE.cdx
csChFnd80/10191617512D

 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> (2,544)
2553

>  <Formula> (2,544)
C7H11NO2

>  <MolWeight> (2,544)
141.16774

>  <Item Name> (2,544)
Ethosuximide

>  <Catalog Number> (2,544)
S4626

>  <Synonyms> (2,544)
N/A

>  <Target> (2,544)
Others

>  <Form> (2,544)
Free Base

>  <URL> (2,544)
http://www.selleckchem.com/products/ethosuximide.html

>  <CAS Number> (2,544)
77-67-8

>  <ALogP> (2,544)
0.543

>  <HBA_Count> (2,544)
2

>  <HBD_Count> (2,544)
1

>  <Num_RotatableBonds> (2,544)
1

>  <Name> (2,544)
S4626 ETHOSUXIMIDE.cdx

$$$$
S4618 Fenoldopam (mesylate).cdx
csChFnd80/10191617512D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.6362    6.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,545)
2554

>  <Formula> (2,545)
C17H20ClNO6S

>  <MolWeight> (2,545)
401.8618

>  <Item Name> (2,545)
Fenoldopam (mesylate)

>  <Catalog Number> (2,545)
S4618

>  <Synonyms> (2,545)
SKF 82526 (mesylate), Fenoldopam methanesulfonate, Corlopam mesylate

>  <Target> (2,545)
Dopamine Receptor

>  <Form> (2,545)
methanesulfonat

>  <URL> (2,545)
http://www.selleckchem.com/products/fenoldopam-mesylate.html

>  <CAS Number> (2,545)
67227-57-0

>  <ALogP> (2,545)
2.639

>  <HBA_Count> (2,545)
0

>  <HBD_Count> (2,545)
4

>  <Num_RotatableBonds> (2,545)
1

>  <Name> (2,545)
S4618 Fenoldopam (mesylate).cdx

$$$$
S4617 Dextromethorphan hydrobromide hydrate.cdx
csChFnd80/10191617512D

 23 24  0  0  0  0  0  0  0  0999 V2000
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    6.3000    5.0112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5000    5.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6000    6.2236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  9 22  1  6  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,546)
2555

>  <Formula> (2,546)
C18H28BrNO2

>  <MolWeight> (2,546)
370.32442

>  <Item Name> (2,546)
Dextromethorphan (hydrobromide hydrate)

>  <Catalog Number> (2,546)
S4617

>  <Synonyms> (2,546)
Dextromethorphan hydrobromide monohydrate

>  <Target> (2,546)
Others

>  <Form> (2,546)
hydrobromide

>  <URL> (2,546)
http://www.selleckchem.com/products/dextromethorphan-hydrobromide-hydrate.html

>  <CAS Number> (2,546)
6700-34-1

>  <ALogP> (2,546)
3.958

>  <HBA_Count> (2,546)
1

>  <HBD_Count> (2,546)
0

>  <Num_RotatableBonds> (2,546)
1

>  <Name> (2,546)
S4617 Dextromethorphan hydrobromide hydrate.cdx

$$$$
S4616 Nandrolone decanoate.cdx
csChFnd80/10191617512D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.3327    2.8053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.6672    2.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,547)
2556

>  <Formula> (2,547)
C28H44O3

>  <MolWeight> (2,547)
428.64716

>  <Item Name> (2,547)
Nandrolone decanoate

>  <Catalog Number> (2,547)
S4616

>  <Synonyms> (2,547)
Deca Durabolin, 19-Nortestosterone decanoate, Retabolil

>  <Target> (2,547)
Others

>  <Form> (2,547)
Free Base

>  <URL> (2,547)
http://www.selleckchem.com/products/nandrolone-decanoate.html

>  <CAS Number> (2,547)
360-70-3

>  <ALogP> (2,547)
7.506

>  <HBA_Count> (2,547)
3

>  <HBD_Count> (2,547)
0

>  <Num_RotatableBonds> (2,547)
10

>  <Name> (2,547)
S4616 Nandrolone decanoate.cdx

$$$$
Tubercidin.cdx
csChFnd80/10191617512D

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M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (2,548)
2557

>  <Formula> (2,548)
C11H14N4O4

>  <MolWeight> (2,548)
266.25326

>  <Item Name> (2,548)
Tubercidin

>  <Catalog Number> (2,548)
S8095

>  <Synonyms> (2,548)
7-deaza-adenosine

>  <Target> (2,548)
Others

>  <Form> (2,548)
Free Base

>  <URL> (2,548)
http://www.selleckchem.com/products/tubercidin.html

>  <CAS Number> (2,548)
69-33-0

>  <ALogP> (2,548)
-1.103

>  <HBA_Count> (2,548)
3

>  <HBD_Count> (2,548)
4

>  <Num_RotatableBonds> (2,548)
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>  <Name> (2,548)
Tubercidin.cdx

$$$$
L755507.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,549)
2558

>  <Formula> (2,549)
C30H40N4O6S

>  <MolWeight> (2,549)
584.7268

>  <Item Name> (2,549)
L755507

>  <Catalog Number> (2,549)
S7974

>  <Synonyms> (2,549)
N/A

>  <Target> (2,549)
Adrenergic Receptor

>  <Form> (2,549)
Free Base

>  <URL> (2,549)
http://www.selleckchem.com/products/l755507.html

>  <CAS Number> (2,549)
159182-43-1

>  <ALogP> (2,549)
4.413

>  <HBA_Count> (2,549)
4

>  <HBD_Count> (2,549)
6

>  <Num_RotatableBonds> (2,549)
17

>  <Name> (2,549)
L755507.cdx

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,550)
2559

>  <Formula> (2,550)
C6H15ClF2N2O3

>  <MolWeight> (2,550)
236.6447064

>  <Item Name> (2,550)
Eflornithine hydrochloride hydrate

>  <Catalog Number> (2,550)
S4582

>  <Synonyms> (2,550)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (2,550)
Others

>  <Form> (2,550)
Salt

>  <URL> (2,550)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

>  <CAS Number> (2,550)
96020-91-6

>  <ALogP> (2,550)
-3.046

>  <HBA_Count> (2,550)
1

>  <HBD_Count> (2,550)
2

>  <Num_RotatableBonds> (2,550)
5

>  <Name> (2,550)
S4582 Eflornithine  hydrochloride  hydrate.cdx

$$$$
S4639 Brexpiprazole.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,551)
2560

>  <Formula> (2,551)
C25H27N3O2S

>  <MolWeight> (2,551)
433.56578

>  <Item Name> (2,551)
Brexpiprazole

>  <Catalog Number> (2,551)
S4639

>  <Synonyms> (2,551)
OPC-34712, OPC 34712, OPC34712

>  <Target> (2,551)
Dopamine Receptor

>  <Form> (2,551)
Free Base

>  <URL> (2,551)
http://www.selleckchem.com/products/brexpiprazole.html

>  <CAS Number> (2,551)
913611-97-9

>  <ALogP> (2,551)
4.508

>  <HBA_Count> (2,551)
2

>  <HBD_Count> (2,551)
1

>  <Num_RotatableBonds> (2,551)
7

>  <Name> (2,551)
S4639 Brexpiprazole.cdx

$$$$
S4631 Prochlorperazine.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,552)
2561

>  <Formula> (2,552)
C20H24ClN3S

>  <MolWeight> (2,552)
373.94266

>  <Item Name> (2,552)
Prochlorperazine

>  <Catalog Number> (2,552)
S4631

>  <Synonyms> (2,552)
Prochlorperazin, Compazine, Capazine, Stemetil

>  <Target> (2,552)
Dopamine Receptor

>  <Form> (2,552)
Free Base

>  <URL> (2,552)
http://www.selleckchem.com/products/prochlorperazine.html

>  <CAS Number> (2,552)
58-38-8

>  <ALogP> (2,552)
4.697

>  <HBA_Count> (2,552)
0

>  <HBD_Count> (2,552)
0

>  <Num_RotatableBonds> (2,552)
4

>  <Name> (2,552)
S4631 Prochlorperazine.cdx

$$$$
S4615 Modafinil.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,553)
2562

>  <Formula> (2,553)
C15H15NO2S

>  <MolWeight> (2,553)
273.3501

>  <Item Name> (2,553)
Modafinil

>  <Catalog Number> (2,553)
S4615

>  <Synonyms> (2,553)
Provigil, Modiodal, Sparlon

>  <Target> (2,553)
Others

>  <Form> (2,553)
Free Base

>  <URL> (2,553)
http://www.selleckchem.com/products/modafinil.html

>  <CAS Number> (2,553)
68693-11-8

>  <ALogP> (2,553)
1.733

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5

>  <Name> (2,553)
S4615 Modafinil.cdx

$$$$
S4640 Lesinurad.cdx
csChFnd80/10191617512D

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  5  8  1  0  0  0  0
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M  END
>  <Mol_ID> (2,554)
2563

>  <Formula> (2,554)
C17H14BrN3O2S

>  <MolWeight> (2,554)
404.28096

>  <Item Name> (2,554)
Lesinurad

>  <Catalog Number> (2,554)
S4640

>  <Synonyms> (2,554)
RDEA 594, RDEA-594, RDEA594

>  <Target> (2,554)
Others

>  <Form> (2,554)
Free Base

>  <URL> (2,554)
http://www.selleckchem.com/products/lesinurad.html

>  <CAS Number> (2,554)
878672-00-5

>  <ALogP> (2,554)
4.257

>  <HBA_Count> (2,554)
3

>  <HBD_Count> (2,554)
0

>  <Num_RotatableBonds> (2,554)
5

>  <Name> (2,554)
S4640 Lesinurad.cdx

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/10191617512D

 24 25  0  0  0  0  0  0  0  0999 V2000
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A   23
?1.5H2O?
M  END
>  <Mol_ID> (2,555)
2564

>  <Formula> (2,555)
C21H22ClNR

>  <MolWeight> (2,555)
323.85908

>  <Item Name> (2,555)
Cyproheptadine hydrochloride

>  <Catalog Number> (2,555)
S4635

>  <Synonyms> (2,555)
Periactin hydrochloride, Peritol

>  <Target> (2,555)
5-HT Receptor

>  <Form> (2,555)
hydrochloride

>  <URL> (2,555)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

>  <CAS Number> (2,555)
41354-29-4

>  <ALogP> (2,555)
5.478

>  <HBA_Count> (2,555)
0

>  <HBD_Count> (2,555)
0

>  <Num_RotatableBonds> (2,555)
0

>  <Name> (2,555)
S4635 Cyproheptadine hydrochloride.cdx

$$$$
S4612 Dapson.cdx
csChFnd80/10191617512D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,556)
2565

>  <Formula> (2,556)
C12H12N2O2S

>  <MolWeight> (2,556)
248.30088

>  <Item Name> (2,556)
Dapson

>  <Catalog Number> (2,556)
S4612

>  <Synonyms> (2,556)
Dapsone, 4,4¡ä-Diaminodiphenyl sulfone, 4,4¡ä-Sulfonyldianiline, 4-Aminophenyl sulfone, Bis sulfone,

>  <Target> (2,556)
Others

>  <Form> (2,556)
Free Base

>  <URL> (2,556)
http://www.selleckchem.com/products/dapson.html

>  <CAS Number> (2,556)
80-08-0

>  <ALogP> (2,556)
1.439

>  <HBA_Count> (2,556)
2

>  <HBD_Count> (2,556)
2

>  <Num_RotatableBonds> (2,556)
2

>  <Name> (2,556)
S4612 Dapson.cdx

$$$$
S4610 Mebendazole.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,557)
2566

>  <Formula> (2,557)
C16H13N3O3

>  <MolWeight> (2,557)
295.29272

>  <Item Name> (2,557)
Mebendazole

>  <Catalog Number> (2,557)
S4610

>  <Synonyms> (2,557)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (2,557)
Others

>  <Form> (2,557)
Free Base

>  <URL> (2,557)
http://www.selleckchem.com/products/mebendazole.html

>  <CAS Number> (2,557)
31431-39-7

>  <ALogP> (2,557)
3.055

>  <HBA_Count> (2,557)
4

>  <HBD_Count> (2,557)
2

>  <Num_RotatableBonds> (2,557)
4

>  <Name> (2,557)
S4610 Mebendazole.cdx

$$$$
S4605 Folic acid.cdx
csChFnd80/10191617512D

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M  END
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2567

>  <Formula> (2,558)
C19H19N7O6

>  <MolWeight> (2,558)
441.39746

>  <Item Name> (2,558)
Folic acid

>  <Catalog Number> (2,558)
S4605

>  <Synonyms> (2,558)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (2,558)
Others

>  <Form> (2,558)
Free Base

>  <URL> (2,558)
http://www.selleckchem.com/products/folic-acid.html

>  <CAS Number> (2,558)
59-30-3

>  <ALogP> (2,558)
-0.232

>  <HBA_Count> (2,558)
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>  <HBD_Count> (2,558)
4

>  <Num_RotatableBonds> (2,558)
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>  <Name> (2,558)
S4605 Folic acid.cdx

$$$$
S4604 Levofloxacin hydrate.cdx
csChFnd80/10191617512D

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A   27
0.5H2O
M  END
>  <Mol_ID> (2,559)
2568

>  <Formula> (2,559)
C18H20FN3O4R

>  <MolWeight> (2,559)
361.3675032

>  <Item Name> (2,559)
Levofloxacin hydrate

>  <Catalog Number> (2,559)
S4604

>  <Synonyms> (2,559)
Levofloxacin hemihydrate, Levaquin hydrate, Tavanic hydrate, Quixin hydrate, Iquix hydrate,

>  <Target> (2,559)
Others

>  <Form> (2,559)
hydrate

>  <URL> (2,559)
http://www.selleckchem.com/products/levofloxacin-hydrate.html

>  <CAS Number> (2,559)
138199-71-0

>  <ALogP> (2,559)
-0.64

>  <HBA_Count> (2,559)
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>  <HBD_Count> (2,559)
0

>  <Num_RotatableBonds> (2,559)
2

>  <Name> (2,559)
S4604 Levofloxacin hydrate.cdx

$$$$
S4603 Gallic acid.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,560)
2569

>  <Formula> (2,560)
C7H6O5

>  <MolWeight> (2,560)
170.11954

>  <Item Name> (2,560)
Gallic acid

>  <Catalog Number> (2,560)
S4603

>  <Synonyms> (2,560)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (2,560)
Others

>  <Form> (2,560)
Free Base

>  <URL> (2,560)
http://www.selleckchem.com/products/gallic-acid.html

>  <CAS Number> (2,560)
149-91-7

>  <ALogP> (2,560)
0.733

>  <HBA_Count> (2,560)
1

>  <HBD_Count> (2,560)
3

>  <Num_RotatableBonds> (2,560)
1

>  <Name> (2,560)
S4603 Gallic acid.cdx

$$$$
S4609 Diflunisal.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,561)
2570

>  <Formula> (2,561)
C13H8F2O3

>  <MolWeight> (2,561)
250.1976264

>  <Item Name> (2,561)
Diflunisal

>  <Catalog Number> (2,561)
S4609

>  <Synonyms> (2,561)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (2,561)
COX

>  <Form> (2,561)
Free Base

>  <URL> (2,561)
http://www.selleckchem.com/products/diflunisal.html

>  <CAS Number> (2,561)
22494-42-4

>  <ALogP> (2,561)
3.147

>  <HBA_Count> (2,561)
1

>  <HBD_Count> (2,561)
1

>  <Num_RotatableBonds> (2,561)
2

>  <Name> (2,561)
S4609 Diflunisal.cdx

$$$$
S4638 Desogestrel.cdx
csChFnd80/10191617512D

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2571

>  <Formula> (2,562)
C22H30O

>  <MolWeight> (2,562)
310.473

>  <Item Name> (2,562)
Desogestrel

>  <Catalog Number> (2,562)
S4638

>  <Synonyms> (2,562)
Cerazette, Desogen, Desogestrelum, Org-2969

>  <Target> (2,562)
Others

>  <Form> (2,562)
Free Base

>  <URL> (2,562)
http://www.selleckchem.com/products/desogestrel.html

>  <CAS Number> (2,562)
54024-22-5

>  <ALogP> (2,562)
5.828

>  <HBA_Count> (2,562)
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>  <HBD_Count> (2,562)
0

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>  <Name> (2,562)
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$$$$
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>  <MolWeight> (2,567)
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5,5-Dimethyloxazolidine-2,4-dione

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>  <Synonyms> (2,567)
Dimethadione, Dimethyloxazolidinedione, Dimethadion

>  <Target> (2,567)
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>  <Form> (2,567)
bromide

>  <URL> (2,567)
http://www.selleckchem.com/products/5-5-dimethyloxazolidine-2-4-dione.html

>  <CAS Number> (2,567)
3166-62-9

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S4624 Methylbenactyzine Bromide.cdx

$$$$
S4656 Parecoxib.cdx
csChFnd80/10191617512D

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>  <Formula> (2,568)
C19H18N2O4S

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>  <Target> (2,568)
COX

>  <Form> (2,568)
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S4656 Parecoxib.cdx

$$$$
S4653 L-Ornithine.cdx
csChFnd80/10191617512D

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C5H12N2O2

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>  <Form> (2,569)
Free Base

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70-26-8

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S4653 L-Ornithine.cdx

$$$$
S4652 Sulisobenzone.cdx
csChFnd80/10191617512D

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S4652

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Benzophenone-4, Sungard

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Free Base

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

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4065-45-6

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S4652 Sulisobenzone.cdx

$$$$
S4647 Cefmenoxime hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,571)
2580

>  <Formula> (2,571)
C32H35ClN18O10S6

>  <MolWeight> (2,571)
1059.5779

>  <Item Name> (2,571)
Cefmenoxime hydrochloride

>  <Catalog Number> (2,571)
S4647

>  <Synonyms> (2,571)
Cefmenoxime hemihydrochloride, SCE-1365 hemihydrochloride

>  <Target> (2,571)
Others

>  <Form> (2,571)
hydrochloride

>  <URL> (2,571)
http://www.selleckchem.com/products/cefmenoxime-hydrochloride.html

>  <CAS Number> (2,571)
75738-58-8

>  <ALogP> (2,571)
-1.031

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18

>  <HBD_Count> (2,571)
4

>  <Num_RotatableBonds> (2,571)
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>  <Name> (2,571)
S4647 Cefmenoxime hydrochloride.cdx

$$$$
S4588 Docusate (Sodium).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,572)
2581

>  <Formula> (2,572)
C20H37NaO7S

>  <MolWeight> (2,572)
444.55835

>  <Item Name> (2,572)
Docusate Sodium

>  <Catalog Number> (2,572)
S4588

>  <Synonyms> (2,572)
Aerosol OT, Bis(2-ethylhexyl) sulfosuccinate sodium salt, Constonate

>  <Target> (2,572)
Others

>  <Form> (2,572)
sodium salt

>  <URL> (2,572)
http://www.selleckchem.com/products/docusate-sodium.html

>  <CAS Number> (2,572)
577-11-7

>  <ALogP> (2,572)
3.172

>  <HBA_Count> (2,572)
4

>  <HBD_Count> (2,572)
0

>  <Num_RotatableBonds> (2,572)
18

>  <Name> (2,572)
S4588 Docusate (Sodium).cdx

$$$$
FOMEPIZOLE (fomepizole).cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,573)
2582

>  <Formula> (2,573)
C4H6N2

>  <MolWeight> (2,573)
82.10384

>  <Item Name> (2,573)
Fomepizole (Antizol)

>  <Catalog Number> (2,573)
S1717

>  <Synonyms> (2,573)
4-methylpyrazole, Antizol, Antizol-Vet

>  <Target> (2,573)
5-alpha Reductase

>  <Form> (2,573)
Free Base

>  <URL> (2,573)
http://www.selleckchem.com/products/Fomepizole(Antizol).html

>  <CAS Number> (2,573)
7554-65-6

>  <ALogP> (2,573)
0.76

>  <HBA_Count> (2,573)
1

>  <HBD_Count> (2,573)
1

>  <Num_RotatableBonds> (2,573)
0

>  <Name> (2,573)
FOMEPIZOLE (fomepizole).cdx

$$$$
S4657 Eslicarbazepine Acetate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,574)
2583

>  <Formula> (2,574)
C17H16N2O3

>  <MolWeight> (2,574)
296.32054

>  <Item Name> (2,574)
Eslicarbazepine Acetate

>  <Catalog Number> (2,574)
S4657

>  <Synonyms> (2,574)
BIA 2093, Zebinix, Exalief, Stedesa, Aptiom

>  <Target> (2,574)
Others

>  <Form> (2,574)
Free Base

>  <URL> (2,574)
http://www.selleckchem.com/products/eslicarbazepine-acetate.html

>  <CAS Number> (2,574)
236395-14-5

>  <ALogP> (2,574)
2.4

>  <HBA_Count> (2,574)
3

>  <HBD_Count> (2,574)
1

>  <Num_RotatableBonds> (2,574)
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>  <Name> (2,574)
S4657 Eslicarbazepine Acetate.cdx

$$$$
S4650 Atipamezole.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,575)
2584

>  <Formula> (2,575)
C14H16N2

>  <MolWeight> (2,575)
212.29024

>  <Item Name> (2,575)
Atipamezole

>  <Catalog Number> (2,575)
S4650

>  <Synonyms> (2,575)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (2,575)
Adrenergic Receptor

>  <Form> (2,575)
Free Base

>  <URL> (2,575)
http://www.selleckchem.com/products/atipamezole.html

>  <CAS Number> (2,575)
104054-27-5

>  <ALogP> (2,575)
3.012

>  <HBA_Count> (2,575)
1

>  <HBD_Count> (2,575)
1

>  <Num_RotatableBonds> (2,575)
2

>  <Name> (2,575)
S4650 Atipamezole.cdx

$$$$
S4649 Atipamezole hydrochloride.cdx
csChFnd80/10191617512D

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2585

>  <Formula> (2,576)
C14H17ClN2

>  <MolWeight> (2,576)
248.75118

>  <Item Name> (2,576)
Atipamezole hydrochloride

>  <Catalog Number> (2,576)
S4649

>  <Synonyms> (2,576)
Antisedan, MPV-1248 hydrochloride, MPV1248 hydrochloride, MPV 1248 hydrochloride

>  <Target> (2,576)
Adrenergic Receptor

>  <Form> (2,576)
hydrochloride

>  <URL> (2,576)
http://www.selleckchem.com/products/atipamezole-hydrochloride.html

>  <CAS Number> (2,576)
104075-48-1

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1

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>  <Name> (2,576)
S4649 Atipamezole hydrochloride.cdx

$$$$
S4645 Armodafinil.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,577)
2586

>  <Formula> (2,577)
C15H15NO2S

>  <MolWeight> (2,577)
273.3501

>  <Item Name> (2,577)
Armodafinil

>  <Catalog Number> (2,577)
S4645

>  <Synonyms> (2,577)
CEP-10953, CRL 40982, Armodafinil

>  <Target> (2,577)
Others

>  <Form> (2,577)
Free Base

>  <URL> (2,577)
http://www.selleckchem.com/products/armodafinil.html

>  <CAS Number> (2,577)
112111-43-0

>  <ALogP> (2,577)
1.733

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>  <HBD_Count> (2,577)
1

>  <Num_RotatableBonds> (2,577)
5

>  <Name> (2,577)
S4645 Armodafinil.cdx

$$$$
S4644 Zolpidem.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,578)
2587

>  <Formula> (2,578)
C19H21N3O

>  <MolWeight> (2,578)
307.38954

>  <Item Name> (2,578)
Zolpidem

>  <Catalog Number> (2,578)
S4644

>  <Synonyms> (2,578)
Ambien, Zolpidemum, Lorex

>  <Target> (2,578)
GABA Receptor

>  <Form> (2,578)
Free Base

>  <URL> (2,578)
http://www.selleckchem.com/products/zolpidem.html

>  <CAS Number> (2,578)
82626-48-0

>  <ALogP> (2,578)
3.367

>  <HBA_Count> (2,578)
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>  <HBD_Count> (2,578)
0

>  <Num_RotatableBonds> (2,578)
3

>  <Name> (2,578)
S4644 Zolpidem.cdx

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,579)
2588

>  <Formula> (2,579)
C17H16FN6O6P

>  <MolWeight> (2,579)
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>  <Item Name> (2,579)
Tedizolid Phosphate

>  <Catalog Number> (2,579)
S4641

>  <Synonyms> (2,579)
TR-701FA

>  <Target> (2,579)
Others

>  <Form> (2,579)
phosphate

>  <URL> (2,579)
http://www.selleckchem.com/products/tedizolid-phosphate.html

>  <CAS Number> (2,579)
856867-55-5

>  <ALogP> (2,579)
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>  <Name> (2,579)
S4641 Tedizolid Phosphate.cdx

$$$$
S4634 SULFADIAZINE SODIUM.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,580)
2589

>  <Formula> (2,580)
C10H9N4NaO2S

>  <MolWeight> (2,580)
272.25883

>  <Item Name> (2,580)
Sodium sulfadiazine

>  <Catalog Number> (2,580)
S4634

>  <Synonyms> (2,580)
Sulfadiazin-natrium

>  <Target> (2,580)
Others

>  <URL> (2,580)
http://www.selleckchem.com/products/sodium-sulfadiazine.html

>  <CAS Number> (2,580)
547-32-0

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S4634 SULFADIAZINE SODIUM.cdx

$$$$
S4606 Glutathione.cdx
csChFnd80/10191617512D

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Isethion, Glutathion, Tathion

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Free Base

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csChFnd80/10191617512D

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Free Base

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Triclosan.cdx

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csChFnd80/10191617512D

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IMR-1

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RS-1.cdx
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RS-1

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>  <Synonyms> (2,587)
N/A

>  <Target> (2,587)
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>  <Form> (2,587)
Free Base

>  <URL> (2,587)
http://www.selleckchem.com/products/rs-1.html

>  <CAS Number> (2,587)
312756-74-4

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>  <Name> (2,587)
RS-1.cdx

$$$$
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csChFnd80/10191617512D

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C24H34O5

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>  <Item Name> (2,588)
Dehydrocholic acid

>  <Catalog Number> (2,588)
S4562

>  <Synonyms> (2,588)
Decholin, Dehystolin, Felacrinos, Sanocholen

>  <Target> (2,588)
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>  <Form> (2,588)
Free Base

>  <URL> (2,588)
http://www.selleckchem.com/products/dehydrocholic-acid.html

>  <CAS Number> (2,588)
81-23-2

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>  <Name> (2,588)
S4562 Dehydrocholic acid.cdx

$$$$
S4550 Azelaic acid.cdx
csChFnd80/10191617512D

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2598

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C9H16O4

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>  <Item Name> (2,589)
Azelaic acid

>  <Catalog Number> (2,589)
S4550

>  <Synonyms> (2,589)
Nonanedioic acid, Finacea, Azelex, Anchoic acid

>  <Target> (2,589)
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>  <Form> (2,589)
Free Base

>  <URL> (2,589)
http://www.selleckchem.com/products/azelaic-acid.html

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123-99-9

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>  <Name> (2,589)
S4550 Azelaic acid.cdx

$$$$
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx
csChFnd80/10191617512D

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2599

>  <Formula> (2,590)
C14H12O4

>  <MolWeight> (2,590)
244.24268

>  <Item Name> (2,590)
2,2¡ä-Dihydroxy-4-methoxybenzophenone

>  <Catalog Number> (2,590)
S4607

>  <Synonyms> (2,590)
Dioxybenzone, Dioxybenzon, Advastab 47, Cyasorb UV 24, Benzophenone-8

>  <Target> (2,590)
Others

>  <Form> (2,590)
Free Base

>  <URL> (2,590)
http://www.selleckchem.com/products/2-2-dihydroxy-4-methoxybenzophenone.html

>  <CAS Number> (2,590)
131-53-3

>  <ALogP> (2,590)
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>  <HBD_Count> (2,590)
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>  <Name> (2,590)
S4607 2,2¡ä-Dihydroxy-4-methoxybenzophenone.cdx

$$$$
S4679 Terazosin.cdx
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 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,591)
2600

>  <Formula> (2,591)
C19H26ClN5O4

>  <MolWeight> (2,591)
423.89384

>  <Item Name> (2,591)
Terazosin

>  <Catalog Number> (2,591)
S4679

>  <Synonyms> (2,591)
Terazosin, Hytrin, Zayasel, Terazosine, Flumarc, Fosfomic, Blavin

>  <Target> (2,591)
Adrenergic Receptor

>  <Form> (2,591)
hydrochloride

>  <URL> (2,591)
http://www.selleckchem.com/products/terazosin.html

>  <CAS Number> (2,591)
63074-08-8

>  <ALogP> (2,591)
1.762

>  <HBA_Count> (2,591)
6

>  <HBD_Count> (2,591)
1

>  <Num_RotatableBonds> (2,591)
4

>  <Name> (2,591)
S4679 Terazosin.cdx

$$$$
S4677 Fluoxymesterone.cdx
csChFnd80/10191617512D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.9169    2.8062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  3  9  1  0  0  0  0
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  7 15  1  0  0  0  0
  8 16  2  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 11 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
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 18 19  1  0  0  0  0
 20 23  2  0  0  0  0
 13 25  1  1  0  0  0
  6 26  1  6  0  0  0
M  END
>  <Mol_ID> (2,592)
2601

>  <Formula> (2,592)
C20H29FO3

>  <MolWeight> (2,592)
336.4408632

>  <Item Name> (2,592)
Fluoxymesterone

>  <Catalog Number> (2,592)
S4677

>  <Synonyms> (2,592)
Halotestin, Fluoximesterone, Testoral, Ora-Testryl

>  <Target> (2,592)
Androgen Receptor

>  <Form> (2,592)
Free Base

>  <URL> (2,592)
http://www.selleckchem.com/products/fluoxymesterone.html

>  <CAS Number> (2,592)
76-43-7

>  <ALogP> (2,592)
2.637

>  <HBA_Count> (2,592)
1

>  <HBD_Count> (2,592)
1

>  <Num_RotatableBonds> (2,592)
0

>  <Name> (2,592)
S4677 Fluoxymesterone.cdx

$$$$
S4675 Tiagabine.cdx
csChFnd80/10191617512D

 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
    4.6469    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    0.9370    4.3040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1332    7.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8551    2.7818    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  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
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 10 12  2  0  0  0  0
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 17 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
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 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,593)
2602

>  <Formula> (2,593)
C20H25NO2S2

>  <MolWeight> (2,593)
375.548

>  <Item Name> (2,593)
Tiagabine

>  <Catalog Number> (2,593)
S4675

>  <Synonyms> (2,593)
Gabitril, NO050328, NO328, TGB

>  <Target> (2,593)
GABA Receptor

>  <Form> (2,593)
Free Base

>  <URL> (2,593)
http://www.selleckchem.com/products/tiagabine.html

>  <CAS Number> (2,593)
115103-54-3

>  <ALogP> (2,593)
2.252

>  <HBA_Count> (2,593)
1

>  <HBD_Count> (2,593)
0

>  <Num_RotatableBonds> (2,593)
6

>  <Name> (2,593)
S4675 Tiagabine.cdx

$$$$
S4674 Hydroxyprogesterone caproate.cdx
csChFnd80/10191617512D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.7188    4.5849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,594)
2603

>  <Formula> (2,594)
C27H40O4

>  <MolWeight> (2,594)
428.6041

>  <Item Name> (2,594)
Hydroxyprogesterone caproate

>  <Catalog Number> (2,594)
S4674

>  <Synonyms> (2,594)
17¦Á-Hydroxyprogesterone hexanoate, 17¦Á-Hydroxyprogesterone caproate

>  <Target> (2,594)
Others

>  <Form> (2,594)
Free Base

>  <URL> (2,594)
http://www.selleckchem.com/products/hydroxyprogesterone-caproate.html

>  <CAS Number> (2,594)
630-56-8

>  <ALogP> (2,594)
5.539

>  <HBA_Count> (2,594)
4

>  <HBD_Count> (2,594)
0

>  <Num_RotatableBonds> (2,594)
7

>  <Name> (2,594)
S4674 Hydroxyprogesterone caproate.cdx

$$$$
S4684 Sildenafil.cdx
csChFnd80/10191617512D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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Sildenafil

>  <Catalog Number> (2,595)
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>  <Synonyms> (2,595)
Revatio, UK-92480, Viagra

>  <Target> (2,595)
PDE

>  <Form> (2,595)
Free Base

>  <URL> (2,595)
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>  <CAS Number> (2,595)
139755-83-2

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S4684 Sildenafil.cdx

$$$$
S4683 Sildenafil Mesylate.cdx
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>  <Formula> (2,596)
C23H34N6O7S2

>  <MolWeight> (2,596)
570.68206

>  <Item Name> (2,596)
Sildenafil Mesylate

>  <Catalog Number> (2,596)
S4683

>  <Synonyms> (2,596)
N/A

>  <Target> (2,596)
PDE

>  <Form> (2,596)
methanesulfonat

>  <URL> (2,596)
http://www.selleckchem.com/products/sildenafil-mesylate.html

>  <CAS Number> (2,596)
1308285-21-3

>  <ALogP> (2,596)
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>  <Name> (2,596)
S4683 Sildenafil Mesylate.cdx

$$$$
S4693 Guanfacine Hydrochloride.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,597)
2607

>  <Formula> (2,597)
C9H10Cl3N3O

>  <MolWeight> (2,597)
282.5542

>  <Item Name> (2,597)
Guanfacine Hydrochloride

>  <Catalog Number> (2,597)
S4693

>  <Synonyms> (2,597)
Guanfacine Hydrochloride, Guanfacine, Tenex, Intuniv

>  <Target> (2,597)
5-HT Receptor

>  <Form> (2,597)
hydrochloride

>  <URL> (2,597)
http://www.selleckchem.com/products/guanfacine-hydrochloride.html

>  <CAS Number> (2,597)
29110-48-3

>  <ALogP> (2,597)
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>  <Name> (2,597)
S4693 Guanfacine Hydrochloride.cdx

$$$$
S4691 Oxybenzone.cdx
csChFnd80/10191617512D

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2608

>  <Formula> (2,598)
C14H12O3

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>  <Item Name> (2,598)
Oxybenzone

>  <Catalog Number> (2,598)
S4691

>  <Synonyms> (2,598)
Oxybenzone, Eusolex 4360, Escalol 567, KAHSCREEN BZ-3, Benzophenone 3

>  <Target> (2,598)
Others

>  <Form> (2,598)
Free Base

>  <URL> (2,598)
http://www.selleckchem.com/products/oxybenzone.html

>  <CAS Number> (2,598)
131-57-7

>  <ALogP> (2,598)
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1

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>  <Name> (2,598)
S4691 Oxybenzone.cdx

$$$$
S4666 Sivelestat sodium.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,599)
2609

>  <Formula> (2,599)
C20H29N2NaO11S

>  <MolWeight> (2,599)
528.50583

>  <Item Name> (2,599)
Sivelestat sodium

>  <Catalog Number> (2,599)
S4666

>  <Synonyms> (2,599)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (2,599)
Serine Protease

>  <Form> (2,599)
sodium salt

>  <URL> (2,599)
http://www.selleckchem.com/products/sivelestat-sodium.html

>  <CAS Number> (2,599)
201677-61-4

>  <ALogP> (2,599)
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>  <Name> (2,599)
S4666 Sivelestat sodium.cdx

$$$$
S4664 Molsidomine.cdx
csChFnd80/10191617512D

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    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
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   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
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    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
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  3  7  2  0  0  0  0
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  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
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 10 12  1  0  0  0  0
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 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> (2,600)
2610

>  <Formula> (2,600)
C9H14N4O4

>  <MolWeight> (2,600)
242.23186

>  <Item Name> (2,600)
Molsidomine

>  <Catalog Number> (2,600)
S4664

>  <Synonyms> (2,600)
SIN-10, Corvaton, Morsydomine

>  <Target> (2,600)
Others

>  <Form> (2,600)
inner salt

>  <URL> (2,600)
http://www.selleckchem.com/products/molsidomine.html

>  <CAS Number> (2,600)
25717-80-0

>  <ALogP> (2,600)
0.42

>  <HBA_Count> (2,600)
5

>  <HBD_Count> (2,600)
0

>  <Num_RotatableBonds> (2,600)
4

>  <Name> (2,600)
S4664 Molsidomine.cdx

$$$$
S4661 Tiagabine (hydrochloride).cdx
csChFnd80/10191617512D

 26 27  0  0  0  0  0  0  0  0999 V2000
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    3.4345    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1332    7.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  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
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,601)
2611

>  <Formula> (2,601)
C20H26ClNO2S2

>  <MolWeight> (2,601)
412.00894

>  <Item Name> (2,601)
Tiagabine hydrochloride

>  <Catalog Number> (2,601)
S4661

>  <Synonyms> (2,601)
Gabitril hydrochloride, NO050328 hydrochloride, NO328 hydrochloride, TGB hydrochloride

>  <Target> (2,601)
GABA Receptor

>  <Form> (2,601)
hydrochloride

>  <URL> (2,601)
http://www.selleckchem.com/products/tiagabine-hydrochloride.html

>  <CAS Number> (2,601)
145821-59-6

>  <ALogP> (2,601)
2.634

>  <HBA_Count> (2,601)
1

>  <HBD_Count> (2,601)
0

>  <Num_RotatableBonds> (2,601)
6

>  <Name> (2,601)
S4661 Tiagabine (hydrochloride).cdx

$$$$
S4660 Glycopyrrolate.cdx
csChFnd80/10191617512D

 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
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  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
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 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> (2,602)
2612

>  <Formula> (2,602)
C19H28BrNO3

>  <MolWeight> (2,602)
398.33452

>  <Item Name> (2,602)
Glycopyrrolate

>  <Catalog Number> (2,602)
S4660

>  <Synonyms> (2,602)
Glycopyrrolate bromide, Glycopyrronium bromide, Robinul, Gastrodyn

>  <Target> (2,602)
AChR

>  <Form> (2,602)
bromide

>  <URL> (2,602)
http://www.selleckchem.com/products/glycopyrrolate.html

>  <CAS Number> (2,602)
596-51-0

>  <ALogP> (2,602)
-0.961

>  <HBA_Count> (2,602)
2

>  <HBD_Count> (2,602)
0

>  <Num_RotatableBonds> (2,602)
5

>  <Name> (2,602)
S4660 Glycopyrrolate.cdx

$$$$
S4659 Nandrolone.cdx
csChFnd80/10191617512D

 24 27  0  0  0  0  0  0  0  0999 V2000
    7.3014    2.7925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
  1 21  1  6  0  0  0
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  3  8  1  0  0  0  0
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 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (2,603)
2613

>  <Formula> (2,603)
C18H26O2

>  <MolWeight> (2,603)
274.39784

>  <Item Name> (2,603)
Nandrolone

>  <Catalog Number> (2,603)
S4659

>  <Synonyms> (2,603)
Nandrolone, 19-Norandrostenolone, Norandrostenolone, Menidrabol, Nandrolon, Oestrenolon

>  <Target> (2,603)
Others

>  <Form> (2,603)
Free Base

>  <URL> (2,603)
http://www.selleckchem.com/products/nandrolone.html

>  <CAS Number> (2,603)
434-22-0

>  <ALogP> (2,603)
3.267

>  <HBA_Count> (2,603)
1

>  <HBD_Count> (2,603)
1

>  <Num_RotatableBonds> (2,603)
0

>  <Name> (2,603)
S4659 Nandrolone.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/10191617512D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,604)
2614

>  <Formula> (2,604)
C20H26N2O2

>  <MolWeight> (2,604)
326.43264

>  <Item Name> (2,604)
Hydroquinidine

>  <Catalog Number> (2,604)
S4658

>  <Synonyms> (2,604)
Dihydroquinidine, Hydroconchinine, Hydroconquinine, Dihydroquinine

>  <Target> (2,604)
Others

>  <Form> (2,604)
Free Base

>  <URL> (2,604)
http://www.selleckchem.com/products/hydroquinidine.html

>  <CAS Number> (2,604)
1435-55-8

>  <ALogP> (2,604)
3.124

>  <HBA_Count> (2,604)
2

>  <HBD_Count> (2,604)
1

>  <Num_RotatableBonds> (2,604)
4

>  <Name> (2,604)
S4658 Hydroquinidine.cdx

$$$$
S4655 Sulpiride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,605)
2615

>  <Formula> (2,605)
C15H23N3O4S

>  <MolWeight> (2,605)
341.42582

>  <Item Name> (2,605)
Sulpiride

>  <Catalog Number> (2,605)
S4655

>  <Synonyms> (2,605)
Dolmatil, Dobren, Sulpyrid, Aiglonyl, Dogmatil

>  <Target> (2,605)
Dopamine Receptor

>  <Form> (2,605)
Free Base

>  <URL> (2,605)
http://www.selleckchem.com/products/sulpiride.html

>  <CAS Number> (2,605)
15676-16-1

>  <ALogP> (2,605)
0.704

>  <HBA_Count> (2,605)
4

>  <HBD_Count> (2,605)
2

>  <Num_RotatableBonds> (2,605)
6

>  <Name> (2,605)
S4655 Sulpiride.cdx

$$$$
S4651 Etoricoxib.cdx
csChFnd80/10191617512D

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    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Mol_ID> (2,606)
2617

>  <Formula> (2,606)
C18H15ClN2O2S

>  <MolWeight> (2,606)
358.8419

>  <Item Name> (2,606)
Etoricoxib

>  <Catalog Number> (2,606)
S4651

>  <Synonyms> (2,606)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (2,606)
COX

>  <Form> (2,606)
Free  Base

>  <URL> (2,606)
http://www.selleckchem.com/products/etoricoxib.html

>  <CAS Number> (2,606)
202409-33-4

>  <ALogP> (2,606)
3.467

>  <HBA_Count> (2,606)
4

>  <HBD_Count> (2,606)
0

>  <Num_RotatableBonds> (2,606)
3

>  <Name> (2,606)
S4651 Etoricoxib.cdx

$$$$
S4658 Hydroquinidine.cdx
csChFnd80/10191617512D

 26 29  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (2,607)
2618

>  <Formula> (2,607)
C20H26N2O2

>  <MolWeight> (2,607)
326.43264

>  <Item Name> (2,607)
Dantrolene sodium

>  <Catalog Number> (2,607)
S4648

>  <Synonyms> (2,607)
Dantrolene sodium salt, Dantrium, Sodium dantrolene

>  <Target> (2,607)
Others

>  <Form> (2,607)
sodium salt

>  <URL> (2,607)
http://www.selleckchem.com/products/dantrolene-sodium.html

>  <CAS Number> (2,607)
24868-20-0

>  <ALogP> (2,607)
3.124

>  <HBA_Count> (2,607)
2

>  <HBD_Count> (2,607)
1

>  <Num_RotatableBonds> (2,607)
4

>  <Name> (2,607)
S4658 Hydroquinidine.cdx

$$$$
S4646 Ciclesonide.cdx
csChFnd80/10191617512D

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M  END
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>  <Formula> (2,608)
C32H44O7

>  <MolWeight> (2,608)
540.68756

>  <Item Name> (2,608)
Ciclesonide

>  <Catalog Number> (2,608)
S4646

>  <Synonyms> (2,608)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (2,608)
Others

>  <Form> (2,608)
Free Base

>  <URL> (2,608)
http://www.selleckchem.com/products/ciclesonide.html

>  <CAS Number> (2,608)
126544-47-6

>  <ALogP> (2,608)
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>  <Name> (2,608)
S4646 Ciclesonide.cdx

$$$$
S4637 Prasugrel Hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,609)
2620

>  <Formula> (2,609)
C20H21ClFNO3S

>  <MolWeight> (2,609)
409.9020432

>  <Item Name> (2,609)
Prasugrel Hydrochloride

>  <Catalog Number> (2,609)
S4637

>  <Synonyms> (2,609)
Prasugrel HCl, LY 640315

>  <Target> (2,609)
P2 Receptor

>  <Form> (2,609)
hydrochloride

>  <URL> (2,609)
http://www.selleckchem.com/products/prasugrel-hydrochloride.html

>  <CAS Number> (2,609)
389574-19-0

>  <ALogP> (2,609)
4.183

>  <HBA_Count> (2,609)
3

>  <HBD_Count> (2,609)
0

>  <Num_RotatableBonds> (2,609)
6

>  <Name> (2,609)
S4637 Prasugrel Hydrochloride.cdx

$$$$
s4515 Ademetionine Ademetionine disulfate tosylate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,610)
2621

>  <Formula> (2,610)
C22H34N6O16S4

>  <MolWeight> (2,610)
766.79596

>  <Item Name> (2,610)
Ademetionine disulfate tosylate

>  <Catalog Number> (2,610)
S4515

>  <Synonyms> (2,610)
N/A

>  <Target> (2,610)
Others

>  <Form> (2,610)
Salt

>  <URL> (2,610)
http://www.selleckchem.com/products/ademetionine-disulfate-tosylate.html

>  <CAS Number> (2,610)
97540-22-2

>  <ALogP> (2,610)
-2.814

>  <HBA_Count> (2,610)
4

>  <HBD_Count> (2,610)
4

>  <Num_RotatableBonds> (2,610)
8

>  <Name> (2,610)
s4515 Ademetionine Ademetionine disulfate tosylate.cdx

$$$$
S4695 D panthenol.cdx
csChFnd80/10191617512D

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>  <Mol_ID> (2,611)
2622

>  <Formula> (2,611)
C9H19NO4

>  <MolWeight> (2,611)
205.25146

>  <Item Name> (2,611)
D panthenol

>  <Catalog Number> (2,611)
S4695

>  <Synonyms> (2,611)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (2,611)
Others

>  <Form> (2,611)
Free Base

>  <URL> (2,611)
http://www.selleckchem.com/products/d-panthenol.html

>  <CAS Number> (2,611)
81-13-0

>  <ALogP> (2,611)
-1.266

>  <HBA_Count> (2,611)
1

>  <HBD_Count> (2,611)
4

>  <Num_RotatableBonds> (2,611)
6

>  <Name> (2,611)
S4695 D panthenol.cdx

$$$$
S4682 Loxoprofen.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,612)
2623

>  <Formula> (2,612)
C15H18O3

>  <MolWeight> (2,612)
246.30162

>  <Item Name> (2,612)
Loxoprofen

>  <Catalog Number> (2,612)
S4682

>  <Synonyms> (2,612)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (2,612)
COX

>  <Form> (2,612)
Free Base

>  <URL> (2,612)
http://www.selleckchem.com/products/loxoprofen.html

>  <CAS Number> (2,612)
68767-14-6

>  <ALogP> (2,612)
2.936

>  <HBA_Count> (2,612)
2

>  <HBD_Count> (2,612)
0

>  <Num_RotatableBonds> (2,612)
4

>  <Name> (2,612)
S4682 Loxoprofen.cdx

$$$$
S4680 Protirelin.cdx
csChFnd80/10191617512D

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    7.2454    4.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6703    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0329    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8205    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    7.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    5.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.5544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8205    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    8.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   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> (2,613)
2624

>  <Formula> (2,613)
C16H22N6O4

>  <MolWeight> (2,613)
362.38368

>  <Item Name> (2,613)
Protirelin

>  <Catalog Number> (2,613)
S4680

>  <Synonyms> (2,613)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (2,613)
Others

>  <Form> (2,613)
Free Base

>  <URL> (2,613)
http://www.selleckchem.com/products/protirelin.html

>  <CAS Number> (2,613)
24305-27-9

>  <ALogP> (2,613)
-2.391

>  <HBA_Count> (2,613)
5

>  <HBD_Count> (2,613)
4

>  <Num_RotatableBonds> (2,613)
6

>  <Name> (2,613)
S4680 Protirelin.cdx

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/10191617512D

 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> (2,614)
2625

>  <Formula> (2,614)
C18H20N3NaO3S

>  <MolWeight> (2,614)
381.42447

>  <Item Name> (2,614)
Rebeprazole sodium

>  <Catalog Number> (2,614)
S4665

>  <Synonyms> (2,614)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (2,614)
Proton Pump

>  <Form> (2,614)
sodium salt

>  <URL> (2,614)
http://www.selleckchem.com/products/rebeprazole-sodium.html

>  <CAS Number> (2,614)
117976-90-6

>  <ALogP> (2,614)
2.47

>  <HBA_Count> (2,614)
5

>  <HBD_Count> (2,614)
0

>  <Num_RotatableBonds> (2,614)
8

>  <Name> (2,614)
S4665 Rebeprazole sodium.cdx

$$$$
S4663 Fusidate Sodium.cdx
csChFnd80/10191617512D

 41 43  0  0  0  0  0  0  0  0999 V2000
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    7.3766    4.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    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
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    3.6977    6.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1594    7.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    4.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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
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    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
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 12 14  1  0  0  0  0
 14 20  1  1  0  0  0
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 15 40  1  6  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  6  0  0  0
 22 26  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  1  0  0  0  0
 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> (2,615)
2626

>  <Formula> (2,615)
C31H47NaO6

>  <MolWeight> (2,615)
538.69105

>  <Item Name> (2,615)
Fusidate Sodium

>  <Catalog Number> (2,615)
S4663

>  <Synonyms> (2,615)
Fucidin, Sodium fusidate, SQ-16360

>  <Target> (2,615)
Others

>  <Form> (2,615)
sodium salt

>  <URL> (2,615)
http://www.selleckchem.com/products/fusidate-sodium.html

>  <CAS Number> (2,615)
751-94-0

>  <ALogP> (2,615)
3.623

>  <HBA_Count> (2,615)
2

>  <HBD_Count> (2,615)
2

>  <Num_RotatableBonds> (2,615)
6

>  <Name> (2,615)
S4663 Fusidate Sodium.cdx

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/10191617512D

 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> (2,616)
2627

>  <Formula> (2,616)
C9H5ClINO

>  <MolWeight> (2,616)
305.49957

>  <Item Name> (2,616)
5-Chloro-8-hydroxy-7-iodoquinoline

>  <Catalog Number> (2,616)
S4601

>  <Synonyms> (2,616)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (2,616)
Others

>  <Form> (2,616)
Free Base

>  <URL> (2,616)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

>  <CAS Number> (2,616)
130-26-7

>  <ALogP> (2,616)
3.016

>  <HBA_Count> (2,616)
1

>  <HBD_Count> (2,616)
1

>  <Num_RotatableBonds> (2,616)
0

>  <Name> (2,616)
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx

$$$$
S4685 Efavirenz.cdx
csChFnd80/10191617512D

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methanesulfonat

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Histamine Receptor

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maleate

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GluR

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csChFnd80/10191617512D

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Sodium Channel

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C13H20N2O2

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Procaine

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S4668

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Procaine, Novocaine, Vitamin H3, Duracaine, Spinocaine

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Sodium Channel

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Free Base

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C14H23ClN2O

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Lidocaine hydrochloride

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S4667

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Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

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hydrochloride

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73-78-9

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S4667 Lidocaine hydrochloride.cdx

$$$$
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csChFnd80/10191617512D

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>  <Formula> (2,624)
C19H27NO3

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>  <Item Name> (2,624)
Tetrabenazine (Nitoman, Xenazine)

>  <Catalog Number> (2,624)
S1789

>  <Synonyms> (2,624)
N/A

>  <Target> (2,624)
5-alpha Reductase

>  <Form> (2,624)
Free Base

>  <URL> (2,624)
http://www.selleckchem.com/products/Tetrabenazine(Nitoman).html

>  <CAS Number> (2,624)
58-46-8

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XENAZINE (tetrabenazine).cdx

$$$$
S4690 Vitamin E.cdx
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C29H50O2

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Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

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>  <Mol_ID> (2,626)
2637

>  <Formula> (2,626)
C24H40O4

>  <MolWeight> (2,626)
392.572

>  <Item Name> (2,626)
Deoxycholic acid

>  <Catalog Number> (2,626)
S4689

>  <Synonyms> (2,626)
Deoxycholate, Desoxycholic acid, Cholerebic, Cholorebic

>  <Target> (2,626)
Others

>  <Form> (2,626)
Free Base

>  <URL> (2,626)
http://www.selleckchem.com/products/deoxycholic-acid.html

>  <CAS Number> (2,626)
83-44-3

>  <ALogP> (2,626)
4.082

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1

>  <HBD_Count> (2,626)
2

>  <Num_RotatableBonds> (2,626)
4

>  <Name> (2,626)
S4689 Deoxycholic acid.cdx

$$$$
Z-IETD-FMK.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,627)
2638

>  <Formula> (2,627)
C32H44F4N4O13

>  <MolWeight> (2,627)
768.7043728

>  <Item Name> (2,627)
Z-IETD-FMK

>  <Catalog Number> (2,627)
S7314

>  <Synonyms> (2,627)
Caspase-8 Inhibitor

>  <Target> (2,627)
Caspase

>  <Form> (2,627)
trifluoroacetat

>  <URL> (2,627)
http://www.selleckchem.com/products/z-ietd-fmk.html

>  <CAS Number> (2,627)
210344-98-2

>  <ALogP> (2,627)
1.773

>  <HBA_Count> (2,627)
11

>  <HBD_Count> (2,627)
5

>  <Num_RotatableBonds> (2,627)
23

>  <Name> (2,627)
Z-IETD-FMK.cdx

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,628)
2639

>  <Formula> (2,628)
C18H27N3O3

>  <MolWeight> (2,628)
333.42528

>  <Item Name> (2,628)
Saxagliptin hydrate

>  <Catalog Number> (2,628)
S4697

>  <Synonyms> (2,628)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (2,628)
DPP-4

>  <Form> (2,628)
hydrate

>  <URL> (2,628)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

>  <CAS Number> (2,628)
945667-22-1

>  <ALogP> (2,628)
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1

>  <Num_RotatableBonds> (2,628)
2

>  <Name> (2,628)
S4697 Saxagliptin hydrate.cdx

$$$$
S4636 Teneligliptin hydrobromide.cdx
csChFnd80/10191617512D

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A   31
2.5HBr
M  END
>  <Mol_ID> (2,629)
2640

>  <Formula> (2,629)
C22H30N6ORS

>  <MolWeight> (2,629)
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>  <Item Name> (2,629)
Teneligliptin hydrobromide

>  <Catalog Number> (2,629)
S4636

>  <Synonyms> (2,629)
Teneligliptin hydrobromide anhydrous

>  <Target> (2,629)
DPP-4

>  <Form> (2,629)
hydrobromide

>  <URL> (2,629)
http://www.selleckchem.com/products/teneligliptin-hydrobromide.html

>  <CAS Number> (2,629)
906093-29-6

>  <ALogP> (2,629)
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>  <HBD_Count> (2,629)
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>  <Num_RotatableBonds> (2,629)
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>  <Name> (2,629)
S4636 Teneligliptin hydrobromide.cdx

$$$$
S4671 Cefradine.cdx
csChFnd80/10191617512D

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 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
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 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> (2,633)
2644

>  <Formula> (2,633)
C38H52N6O7

>  <MolWeight> (2,633)
704.85548

>  <Item Name> (2,633)
Atazanavir

>  <Catalog Number> (2,633)
S4662

>  <Synonyms> (2,633)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (2,633)
HIV Protease

>  <Form> (2,633)
Free Base

>  <URL> (2,633)
http://www.selleckchem.com/products/atazanavir-reyataz.html

>  <CAS Number> (2,633)
198904-31-3

>  <ALogP> (2,633)
4.69

>  <HBA_Count> (2,633)
7

>  <HBD_Count> (2,633)
5

>  <Num_RotatableBonds> (2,633)
18

>  <Name> (2,633)
Atazanavir.cdx

$$$$
Kanamycin sulfate.cdx
csChFnd80/10191617512D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    5.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.2451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    5.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    8.0451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    5.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.2427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6911    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.2427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3284    5.9427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    7.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1159    8.0427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    9.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    8.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    5.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4408    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 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> (2,634)
2645

>  <Formula> (2,634)
C18H38N4O15S

>  <MolWeight> (2,634)
582.57712

>  <Item Name> (2,634)
Kanamycin sulfate

>  <Catalog Number> (2,634)
S2315

>  <Synonyms> (2,634)
Kanamycin monosulfate

>  <Target> (2,634)
HIV Protease

>  <Form> (2,634)
sulfate

>  <URL> (2,634)
http://www.selleckchem.com/products/Kanamycin-sulfate(Kantrex).html

>  <CAS Number> (2,634)
25389-94-0

>  <ALogP> (2,634)
-7.751

>  <HBA_Count> (2,634)
4

>  <HBD_Count> (2,634)
11

>  <Num_RotatableBonds> (2,634)
6

>  <Name> (2,634)
Kanamycin sulfate.cdx

$$$$
7,8-Dihydroxyflavone.cdx
csChFnd80/10191617512D

 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
  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
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,635)
2646

>  <Formula> (2,635)
C15H10O4

>  <MolWeight> (2,635)
254.2375

>  <Item Name> (2,635)
7,8-Dihydroxyflavone

>  <Catalog Number> (2,635)
S8319

>  <Synonyms> (2,635)
7,8-DHF

>  <Target> (2,635)
Trk receptor

>  <Form> (2,635)
Free Base

>  <URL> (2,635)
http://www.selleckchem.com/products/7-8-dihydroxyflavone.html

>  <CAS Number> (2,635)
38183-03-8

>  <ALogP> (2,635)
2.652

>  <HBA_Count> (2,635)
2

>  <HBD_Count> (2,635)
2

>  <Num_RotatableBonds> (2,635)
1

>  <Name> (2,635)
7,8-Dihydroxyflavone.cdx

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/10191617512D

 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
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   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
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   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
   10.1965    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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> (2,636)
2647

>  <Formula> (2,636)
C26H28N4O4S

>  <MolWeight> (2,636)
492.58992

>  <Item Name> (2,636)
MK-4827(Niraparib) tosylate

>  <Catalog Number> (2,636)
S7625

>  <Synonyms> (2,636)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (2,636)
PARP

>  <Form> (2,636)
4-?methylbenzen

>  <URL> (2,636)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

>  <CAS Number> (2,636)
1038915-73-9

>  <ALogP> (2,636)
4.267

>  <HBA_Count> (2,636)
2

>  <HBD_Count> (2,636)
2

>  <Num_RotatableBonds> (2,636)
4

>  <Name> (2,636)
MK-4827(Niraparib) tosylate.cdx

$$$$
Polymyxin B sulphate.cdx
csChFnd80/10191617512D

 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
   23.4282   11.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383   10.5556    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   25.2843   13.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8943   12.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0718   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8594   16.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   15.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6470   14.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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sulfate

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Rivastigmine, SDZ-ENA 713, Exelon

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AChR

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Free Base

>  <URL> (2,644)
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Rivastigmine.cdx

$$$$
AT-406.cdx
csChFnd80/10191617512D

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>  <Synonyms> (2,645)
N/A

>  <Target> (2,645)
IAP

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1071992-99-8, 1071992-57-8 (HCl)

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AT-406.cdx

$$$$
Epoxomicin.cdx
csChFnd80/10191617512D

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>  <Target> (2,646)
Proteasome

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>  <URL> (2,646)
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Epoxomicin.cdx

$$$$
Tazobactam.cdx
csChFnd80/10191617512D

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Tazobactam

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>  <Synonyms> (2,647)
N/A

>  <Target> (2,647)
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>  <URL> (2,647)
http://www.selleckchem.com/products/tazobactam.html

>  <CAS Number> (2,647)
89786-04-9, 89785-84-2 (sodium salt)

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Tazobactam.cdx

$$$$
Tamsulosin hydrochloride.cdx
csChFnd80/10191617512D

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Serine Protease

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Vinblastine sulfate.cdx
csChFnd80/10191617512D

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Vinblastine sulfate

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NSC49842

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Microtubule Associated

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Free Base

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csChFnd80/10191617512D

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ofloxacin.cdx
csChFnd80/10191617512D

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ofloxacin.cdx

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csChFnd80/10191617512D

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RAAS

>  <Form> (2,670)
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csChFnd80/10191617512D

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CHIBROXIN (norfloxacin).cdx

$$$$
Amikacin hydrate.cdx
csChFnd80/10191617512D

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>  <Synonyms> (2,672)
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>  <Target> (2,672)
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Amikacin hydrate.cdx

$$$$
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csChFnd80/10191617512D

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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$$$$
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csChFnd80/10191617512D

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EPLERENONE (eplerenone).cdx

$$$$
R 788.cdx
csChFnd80/10191617512D

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Sodium Salt

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1025687-58-4

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>  <Name> (2,677)
R 788.cdx

$$$$
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Hedgehog, Smoothened

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Free Base

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3.cdx

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csChFnd80/10191617512D

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Meclizine dihydrochloride

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N/A

>  <Target> (2,679)
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Dihydrochloride

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1104-22-9

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$$$$
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csChFnd80/10191617512D

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>  <Formula> (2,680)
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Trazodone hydrochloride (Desyrel)

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>  <Synonyms> (2,680)
N/A

>  <Target> (2,680)
5-HT Receptor

>  <Form> (2,680)
Hydrochloride

>  <URL> (2,680)
http://www.selleckchem.com/products/trazodone-hydrochloride-desyrel.html

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25332-39-2

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,683)
2694

>  <Formula> (2,683)
C22H26N2O2

>  <MolWeight> (2,683)
350.45404

>  <Item Name> (2,683)
Vinpocetine (Cavinton)

>  <Catalog Number> (2,683)
S2110

>  <Synonyms> (2,683)
N/A

>  <Target> (2,683)
Sodium Channel

>  <Form> (2,683)
Free Base

>  <URL> (2,683)
http://www.selleckchem.com/products/vinpocetine-cavinton.html

>  <CAS Number> (2,683)
42971-09-5

>  <ALogP> (2,683)
4.294

>  <Num_RotatableBonds> (2,683)
4

>  <Name> (2,683)
Vinpocetine.cdx

$$$$
CP 945598 hydrochloride.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,684)
2695

>  <Formula> (2,684)
C25H26Cl3N7O

>  <MolWeight> (2,684)
546.87924

>  <Item Name> (2,684)
CP-945598 HCl

>  <Catalog Number> (2,684)
S8012

>  <Synonyms> (2,684)
N/A

>  <Target> (2,684)
Cannabinoid Receptor

>  <Form> (2,684)
HCl

>  <URL> (2,684)
http://www.selleckchem.com/products/cp-945598-hcl.html

>  <CAS Number> (2,684)
686347-12-6

>  <ALogP> (2,684)
4.732

>  <Num_RotatableBonds> (2,684)
6

>  <Name> (2,684)
CP 945598 hydrochloride.cdx

$$$$
Chlortetracycline HCl.cdx
csChFnd80/10191617512D

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M  END
>  <Mol_ID> (2,685)
2696

>  <Formula> (2,685)
C22H24Cl2N2O8

>  <MolWeight> (2,685)
515.34056

>  <Item Name> (2,685)
Chlortetracycline HCl

>  <Catalog Number> (2,685)
S4156

>  <Synonyms> (2,685)
N/A

>  <Target> (2,685)
Others

>  <Form> (2,685)
HCl

>  <URL> (2,685)
http://www.selleckchem.com/products/chlortetracycline-hcl.html

>  <CAS Number> (2,685)
64-72-2

>  <ALogP> (2,685)
0.152

>  <Num_RotatableBonds> (2,685)
2

>  <Name> (2,685)
Chlortetracycline HCl.cdx

$$$$
Colistin sulfate.cdx
csChFnd80/10191617512D

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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
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HIF

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$$$$
